TRAVIS – Trajectory Analyzer and Visualizer


TRAVIS, which stands for Trajectory Analyzer and Visualizer, is a software tool which can compute a plethora of functions and histograms from molecular dynamics and Monte Carlo simulation trajectories. I am the main developer of the TRAVIS program package.

Please visit the TRAVIS website: www.travis-analyzer.de

In April 2020, our new open access article on TRAVIS has been published. It describes many of the new features and algorithms which have been added to TRAVIS within the last nine years. Please have a look:

M. Brehm, M. Thomas, S. Gehrke, B. Kirchner:
“TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation”,
J. Chem. Phys. 2020, 152 (16), 164105, DOI 10.1063/5.0005078.

Please see also our new tutorial on computing vibrational spectra with CP2k and TRAVIS (Oct 2018).

— Work Citing TRAVIS —

This is a list of publications which cite the original TRAVIS article from 2011. Currently, there are 665 such publications, written by 1535 different authors.
634 out of these (95.34 %) actually used TRAVIS for results in the manuscript.

Go to Author List, go to Journal List.

665 citations in total.  Show continuous list view.

— 2022 —

665 J. R. Avilés-Moreno, F. Gámez, G. Berden, J. Oomens, B. Martínez-Haya:
"Inclusion Complexes of the Macrocycle Nonactin with Benchmark Protonated Amines: Aniline and Serine"
Phys. Chem. Chem. Phys. 2022, accepted.     (DOI 10.1039/D2CP00264G ) ⭳ Bib
Uses TRAVIS for Spec.
664 X. Liu, A. Mariani, M. Zarrabeitia, M. E. D. Pietro, X. Dong, G. A. Elia, A. Mele, S. Passerini:
"Effect of Organic Cations in Locally Concentrated Ionic Liquid Electrolytes on the Electrochemical Performance of Lithium Metal Batteries"
Energy Storage Materials 2022, 44, 370–378.     (DOI 10.1016/j.ensm.2021.10.034 ) ⭳ Bib
Uses TRAVIS for RDF, NI.
663 O. V. M. Bueno, J. J. Benitez, M. A. San-Miguel:
"Computational Design of Cutin Derivative Bio-Materials from Fatty Acids"
Advances in Geen and Sustainable Chemistry 2022, 215–243.     (DOI 10.1016/B978-0-12-819879-7.00001-5 ) ⭳ Bib
662 S. Gómez, N. Rojas-Valencia, T. Giovannini, A. Restrepo, C. Cappelli:
"Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution As Revealed by Resonance Raman"
Molecules 2022, 27 (2), 442.     (DOI 10.3390/molecules27020442 ) ⭳ Bib
661 S. Gómez, F. Egidi, A. Puglisi, T. Giovannini, B. Rossi, C. Cappelli:
"Unlocking the Power of Resonance Raman Spectroscopy: The Case of Amides in Aqueous Solution"
J. Mol. Liq. 2022, 346, 117841.     (DOI 10.1016/j.molliq.2021.117841 ) ⭳ Bib
660 C. V. M. Silva, J. R. C. Santos, M. M. Rodrigo, A. C. F. Ribeiro, A. J. M. Valente, P. E. Abreu, J. M. C. Marques, M. A. Esteso:
"On the Transport and Dynamics of Disaccharides: H-Bonding Effect in Sucrose and Sucralose"
J. Mol. Liq. 2022, 345, 117855.     (DOI 10.1016/j.molliq.2021.117855 ) ⭳ Bib
659 J. A. Tamayo-Ramos, S. Martel, R. Barros, A. Bol, M. Atilhan, S. Aparicio:
"On the Behavior of Quercetin + Organic Solvent Solutions and Their Role for C60 Fullerene Solubilization"
J. Mol. Liq. 2022, 345, 117714.     (DOI 10.1016/j.molliq.2021.117714 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, CMat.
658 X. Liu, J. Xing, M. Sun, Z. Su, Z. Chen, Y. Wang, P. Cui:
"Phase Behavior and Extraction Mechanism of Methanol-n-Hexane Separation Using Choline-Based Deep Eutectic Solvent"
J. Mol. Liq. 2022, 345, 118204.     (DOI 10.1016/j.molliq.2021.118204 ) ⭳ Bib
657 R. Tomaš, Z. Kinart, A. Tot, S. Papović, T. T. Borović, M. Vraneš:
"Volumetric Properties, Conductivity and Computation Analysis of Selected Imidazolium Chloride Ionic Liquids in Ethylene Glycol"
J. Mol. Liq. 2022, 345, 118178.     (DOI 10.1016/j.molliq.2021.118178 ) ⭳ Bib
Uses TRAVIS for RDF.
656 S. Yu, R. Chu, X. Li, G. Wu, X. Meng:
"Combined ReaxFF and ab initio MD Simulations of Brown Coal Oxidation and Coal–Water Interactions"
Entropy 2022, 24 (1), 71.     (DOI 10.3390/e24010071 ) ⭳ Bib
Uses TRAVIS for MSD.
655 K. G. Chattaraj, S. Paul:
"Appraising the Potency of Small Molecule Inhibitors and Their Graphene Surface-Mediated Organizational Attributes on Uric Acid–Melamine Clusters"
Phys. Chem. Chem. Phys. 2022, 24 (2), 1029–1047.     (DOI 10.1039/D1CP03695E ) ⭳ Bib
Uses TRAVIS for Aggr.
654 D. A. C. da Silva, C. Manuel J. Pinzón, A. Messias, E. E. Fileti, A. Pascon, D. V. Franco, L. M. D. Silva, H. G. Zanin:
"Effect of Conductivity, Viscosity, and Density of Water-in-Salt Electrolytes on the Electrochemical Behavior of Supercapacitors: Molecular Dynamics Simulations and in Situ Characterization Studies"
Materials Advances 2022, 3 (1), 611–623.     (DOI 10.1039/D1MA00890K ) ⭳ Bib
Uses TRAVIS for SDF.
653 W. Chen, J. Gu, Q. Liu, M. Yang, C. Zhan, X. Zang, T. A. Pham, G. Liu, W. Zhang, D. Zhang, B. Dunn, Y. M. Wang:
"Two-Dimensional Quantum-Sheet Films with sub-1.2 nm Channels for Ultrahigh-Rate Electrochemical Capacitance"
Nat. Nanotechnology 2022, 17 (2), 153–158.     (DOI 10.1038/s41565-021-01020-0 ) ⭳ Bib
652 G. D. Barbosa, X. Liu, K. E. O'Harra, J. E. Bara, C. H. Turner:
"Charge Scaling Parameter Evaluation for Multivalent Ionic Liquids with Fixed Point Charge Force Fields"
Journal of Ionic Liquids 2022, 97, 100020.     (DOI 10.1016/j.jil.2022.100020 ) ⭳ Bib
Uses TRAVIS for SDF.
651 A. Triolo, A. Paolone, A. Sarra, F. Trequattrini, O. Palumbo, G. BattistaAppetecchi, F. L. Celso, P. Chater, O. Russina:
"Structure and Vibrational Features of the Protic Ionic Liquid 1,8-Diazabicyclo[5.4.0]-undec-7-ene-8-ium Bis(trifluoromethanesulfonyl)amide, [DBUH][TFSI]"
J. Mol. Liq. 2022, 347, 117981.     (DOI 10.1016/j.molliq.2021.117981 ) ⭳ Bib
650 M. A. Grasser, T. Pietsch, J. Blasius, O. Hollóczki, E. Brunner, T. Doert, M. Ruck:
"Coexistence of Tellurium Cations and Anions in Phosphonium-Based Ionic Liquids"
Chem. Eur. J 2022, 28 (7), e202103770.     (DOI 10.1002/chem.202103770 ) ⭳ Bib
649 D. Xu, S. Wang, T. Zhang, L. Peng, X. Bing, L. Zhang, Y. Ma, J. Gao, Y. Wang:
"Extraction and Interaction Insights for Enhanced Separation of Phenolic Compounds from Model Coal Tar Using a Hydroxyl-Functionalized Ionic Liquid"
Chem. Eng. Res. Des. 2022, 178, 567–574.     (DOI 10.1016/j.cherd.2022.01.004 ) ⭳ Bib
648 C. Gui, Z. Li, Z. Lei, Y. Dong:
"Combinatorial Screening of Ionic Liquid Extractant for Removal of Methanol from Methylal"
Chem. Eng. Sci. 2022, 249, 117317.     (DOI 10.1016/j.ces.2021.117317 ) ⭳ Bib
Uses TRAVIS for SDF, DProf.
647 F. Philippi, K. Goloviznina, Z. Gong, S. Gehrke, B. Kirchner, A. A. H. Pádua, P. A. Hunt:
"Charge Transfer and Polarisability in Ionic Liquids: A Case Study"
Phys. Chem. Chem. Phys. 2022, 24 (5), 3144–3162.     (DOI 10.1039/D1CP04592J ) ⭳ Bib
Uses TRAVIS for RDF, SFac, MSD, Power.
646 A. Biswas, B. S. Mallik:
"Vibrational Spectral Dynamics and Ion-Probe Interactions of the Hydrogen-Bonded Liquids in 1-Ethyl-3-Methylimidazolium Bis(trifluoromethylsulfonyl)imide"
Chem. Phys. 2022, 62, 111519.     (DOI 10.1016/j.chemphys.2022.111519 ) ⭳ Bib
645 H. Alptekin, H. Au, E. Olsson, J. Cottom, A. C. S. Jensen, T. F. Headen, Q. Cai, A. J. Drew, M. C. Ribadeneyra, M. Titirici:
"Elucidation of the Solid Electrolyte Interphase Formation Mechanism in Micro-Mesoporous Hard-Carbon Anodes"
Adv. Mater. Interfaces 2022, 9 (8), 2101267.     (DOI 10.1002/admi.202101267 ) ⭳ Bib
Uses TRAVIS for MSD.
644 Y. Sabahi, M. Razmkhah, F. Moosavi:
"Molecular Dynamics Study of SO2 Gas Adsorption in Two Y Zeolites: Effects of External Fields"
Mater. Today Commun. 2022, 30, 103045.     (DOI 10.1016/j.mtcomm.2021.103045 ) ⭳ Bib
643 K. Bernardino, M. C. C. Ribeiro:
"Pressure and Shear Rate Effects on Viscosity and Structure of Imidazolium-Based Ionic Liquids"
Fluid Phase Equilib. 2022, 554, 113345.     (DOI 10.1016/j.fluid.2021.113345 ) ⭳ Bib
642 A. Hartl, F. Jurányi, M. Krack, P. Lunkenheimer, A. Schulz, D. Sheptyakov, C. Paulmann, M. Appel, S.-H. Park:
"Dynamically Disordered Hydrogen Bonds in the Hureaulite-Type Phosphatic Oxyhydroxide Mn5[(PO4)2(PO3(OH))2](HOH)4"
J. Chem. Phys. 2022, 156 (9), 94502.     (DOI 10.1063/5.0083856 ) ⭳ Bib
Uses TRAVIS for SDF.
641 T. Ghaed-Sharaf, A. Omidvar:
"Exploring the Permeability of Covid-19 Drugs within the Cellular Membrane: A Molecular Dynamics Simulation Study"
Phys. Chem. Chem. Phys. 2022, 24 (10), 6215–6224.     (DOI 10.1039/D1CP05550J ) ⭳ Bib
Uses TRAVIS for RDF, CDF, DProf, MSD.
640 K. Bernardino, M. C. C. Ribeiro:
"Role of Density and Electrostatic Interactions in the Viscosity and Non-Newtonian Behavior of Ionic Liquids – a Molecular Dynamics Study"
Phys. Chem. Chem. Phys. 2022, 24 (11), 6866–6879.     (DOI 10.1039/D1CP05692A ) ⭳ Bib
Uses TRAVIS for RDF, SDF, Aggr.
639 K. Silva, L. A. Silva, A. M. Pereira, L. C. Bastos, J. C. G. Correia, A. Piçarra, L. Bicalho, N. Lima, I. V. Filippova, L. O. Filippov:
"Comparison between Etheramine and Amidoamine (N-[3-(Dimethylamino)propyl]dodecanamide) Collectors: Adsorption Mechanisms on Quartz and Hematite Unveiled by Molecular Simulations"
Miner. Eng. 2022, 180, 107470.     (DOI 10.1016/j.mineng.2022.107470 ) ⭳ Bib
Uses TRAVIS for RDF, NI, DProf.
638 E. Duque-Redondo, E. Masoero, H. Manzano:
"Nanoscale Shear Cohesion between Cement Hydrates: The Role of Water Diffusivity under Structural and Electrostatic Confinement"
Cem. Concr. Res. 2022, 154, 106716.     (DOI 10.1016/j.cemconres.2022.106716 ) ⭳ Bib
Uses TRAVIS for DProf.
637 L. Zhang, S.-L. Wang, Y. Tan, G.-H. Tao, W.-L. Yuan, J. Fu, G.-H. Zhang, L. He, G. Tao:
"Hydrogen-Bonding and “π-π” Interaction Promoted Solution-Processable Mixed Matrix Membranes for Aromatic Amines Detection"
J. Hazard. Mater. 2022, 430, 128490.     (DOI 10.1016/j.jhazmat.2022.128490 ) ⭳ Bib
636 S. Rozas, M. Atilhan, S. Aparicio:
"Bulk Liquid Phase and Interfacial Behavior of Cineole – Based Deep Eutectic Solvents with Regard to Carbon Dioxide"
J. Mol. Liq. 2022, 353, 118748.     (DOI 10.1016/j.molliq.2022.118748 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, CDF, DProf.
635 D. K. Panda, B. L. Bhargava:
"Molecular Dynamics Investigation of Non-Ionic Deep Eutectic Solvents"
J. Mol. Graph. Model. 2022, 113, 108152.     (DOI 10.1016/j.jmgm.2022.108152 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, SFac, DProf.
634 W. Zhou, Y. Zhang, M. Salanne:
"Effects of Fluoride Salt Addition to the Physico-Chemical Properties of the MgCl2–NaCl–KCl Heat Transfer Fluid: A Molecular Dynamics Study"
Sol. Energy Mater Sol. Cells 2022, 239, 111649.     (DOI 10.1016/j.solmat.2022.111649 ) ⭳ Bib
633 P. Sappidi, M. Maurya, K. E. O'Harra, J. E. Bara, C. H. Turner:
"Molecular Simulations and Experimental Studies of the Structural Properties of Imidazolium Ionenes with Butyl and Decyl Spacers Solvated in 1-Ethyl-3-Methylimidazolium Bistriflimide"
Journal of Ionic Liquids 2022, 2 (1), 100013.     (DOI 10.1016/j.jil.2021.100013 ) ⭳ Bib
632 K. M. Mukut, S. Roy, E. Goudeli:
"Molecular Arrangement and Fringe Identification and Analysis from Molecular Dynamics (MAFIA-MD): A Tool for Analyzing the Molecular Structures Formed during Reactive Molecular Dynamics Simulation of Hydrocarbons"
Comput. Phys. Commun. 2022, 276, 108325.     (DOI 10.1016/j.cpc.2022.108325 ) ⭳ Bib
631 S. Spittle, D. Poe, B. Doherty, C. Kolodziej, L. Heroux, M. A. Haque, H. Squire, T. Cosby, Y. Zhang, C. Fraenza, S. Bhattacharyya, M. Tyagi, J. Peng, R. A. Elgammal, T. Zawodzinski, M. Tuckerman, S. Greenbaum, B. Gurkan, C. Burda, M. Dadmun, E. J. Maginn, J. Sangoro:
"Evolution of Microscopic Heterogeneity and Dynamics in Choline Chloride-Based Deep Eutectic Solvents"
Nat. Commun. 2022, 13, 219.     (DOI 10.1038/s41467-021-27842-z ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Aggr, MSD.
630 J. Blasius, P. Zaby, O. Hollóczki, B. Kirchner:
"Recognition in Chiral Ionic Liquids: The Achiral Cation Makes the Difference!"
J. Org. Chem. 2022, 87 (3), 1867–1873.     (DOI 10.1021/acs.joc.1c00939 ) ⭳ Bib
629 C. V. Nguyen, M. Peng, T. T. Duignan, A. V. Nguyen:
"Salting-Up of Surfactants at the Surface of Saline Water As Detected by Tensiometry and SFG and Supported by Molecular Dynamics Simulation"
J. Phys. Chem. B 2022, 126 (5), 1063–1075.     (DOI 10.1021/acs.jpcb.1c08114 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, DProf.
628 P. J. George Varghese, D. A. David, A. Karuth, J. F. M. Jafferali, P. M. Sabura Begum, J. J. George, B. Rasulev, P. Raghavan:
"Experimental and Simulation Studies on Nonwoven Polypropylene–Nitrile Rubber Blend: Recycling of Medical Face Masks to an Engineering Product"
ACS Omega 2022, 7 (6), 4791–4803.     (DOI 10.1021/acsomega.1c04913 ) ⭳ Bib
Uses TRAVIS for MSD.
627 Z. Ge, H. Cheng, G. Zhang, L. Wang, Z. Qi:
"Mechanism of Extractive Separation of Light Cycle Oil Using a Deep Eutectic Solvent Composed of Tetrabutylphosphonium Bromide and Levulinic Acid"
Energy Fuels 2022, 36 (4), 1854–1862.     (DOI 10.1021/acs.energyfuels.1c03856 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, DProf.
626 M. I. Cabaço, M. Besnard, C. Cruz, P. Morgado, G. M. C. Silva, E. J. M. Filipe, J. A. P. Coutinho, Y. Danten:
"Breaking the Structure of Liquid Hydrogenated Alcohols Using Perfluorinated tert-Butanol: A Multitechnique Approach (Infrared, Raman, and X-Ray Scattering) Analyzed by Dft and Molecular Dynamics Calculations"
J. Phys. Chem. B 2022, 126 (9), 1992–2004.     (DOI 10.1021/acs.jpcb.1c10776 ) ⭳ Bib
Uses TRAVIS for RDF, SFac.
625 M. Nyepetsi, F. Mbaiwa, O. A. Oyetunji, N. H. de Leeuw:
"Understanding the Interactions between Triolein and Cosolvent Binary Mixtures Using Molecular Dynamics Simulations"
ACS Omega 2022, 7 (12), 10212–10224.     (DOI 10.1021/acsomega.1c06762 ) ⭳ Bib
Uses TRAVIS for RDF, NI, DProf.
624 H. Fan, E. S. Frank, P. S. J. Lakey, M. Shiraiwa, D. J. Tobias, V. H. Grassian:
"Heterogeneous Interactions between Carvone and Hydroxylated SiO2"
J. Phys. Chem. C 2022, accepted.     (DOI 10.1021/acs.jpcc.2c00815 ) ⭳ Bib
Uses TRAVIS for Power.
623 Y. Wang, S. Wang, J. Shi, Z. Chen, L. Sheng, T. Zhang:
"Molecular Dynamics Study of Optically Controlled Phase Change Materials"
J. Phys. Chem. C 2022, 126 (12), 5443–5456.     (DOI 10.1021/acs.jpcc.1c10726 ) ⭳ Bib
Uses TRAVIS for SDF.

— 2021 —

622 B. A. Marekha, V. Koverga, N. Maity, A. Juhasz, F. A. Miannay, A. Inkol, T. Takamuku, P. Jedlovszky, O. N. Kalugin, A. Idrissi:
"Local Structure in Mixtures of Ionic Liquid with Molecular Solvent: Vibration Spectroscopy, NMR and Molecular Dynamics Simulation"
Physical Chemistry in Action 2021, 289–334.     (DOI 10.1007/978-981-16-5395-7_10 ) ⭳ Bib
Uses TRAVIS for SDF.
621 Q. Guo, Q. Liu, Y. Zhao:
"Insights into the Structure and Dynamics of Imidazolium Ionic Liquid and Tetraethylene Glycol Dimethyl Ether Cosolvent Mixtures: A Molecular Dynamics Approach"
Nanomaterials 2021, 11 (10), 2512.     (DOI 10.3390/nano11102512 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, MSD, RDyn.
620 J. Avila, L. F. Lepre, K. Goloviznina, L. Guazzelli, C. S. Pomelli, C. Chiappe, A. Pádua, M. C. Gomes:
"Improved Carbon Dioxide Absorption in Double-Charged Ionic Liquids"
Phys. Chem. Chem. Phys. 2021, 23 (40), 23130–23140.     (DOI 10.1039/D1CP02080C ) ⭳ Bib
619 S. Paul, S. Paul:
"Molecular Insights into the Urea–Choline-O-Sulfate Interactions in Aqueous Solution"
Phys. Chem. Chem. Phys. 2021, 23 (44), 25317–25334.     (DOI 10.1039/D1CP02821A ) ⭳ Bib
Uses TRAVIS for SDF, Aggr.
618 S. Taherivardanjani, R. Elfgen, W. Reckien, E. Suarez, E. Perlt, B. Kirchner:
"Benchmarking the Computational Costs and Quality of Vibrational Spectra from ab initio Simulations"
Adv. Theory Simul. 2021, 120, 2100293.     (DOI 10.1002/adts.202100293 ) ⭳ Bib
Uses TRAVIS for Spec.
617 Q. Li, Y. Dong, K. D. Hammond, C. Wan:
"Revealing the Role of Hydrogen Bonding Interactions and Supramolecular Complexes in Lignin Dissolution by Deep Eutectic Solvents"
J. Mol. Liq. 2021, 344, 117779.     (DOI 10.1016/j.molliq.2021.117779 ) ⭳ Bib
Uses TRAVIS for SDF.
616 T. N. Ramos, O. Hollóczki, B. Kirchner, B. Champagne:
"Self-Aggregation of Stilbazolium Ion Pairs in Liquid Chloroform. A Molecular Dynamics Study"
J. Mol. Liq. 2021, 344, 117735.     (DOI 10.1016/j.molliq.2021.117735 ) ⭳ Bib
Uses TRAVIS for Voro, Domain.
615 S. Rozas, N. Alomari, S. Aparicio, M. Atilhan:
"Nanoscopic Study on Carvone-Terpene Based Natural Deep Eutectic Solvents"
J. Chem. Phys. 2021, 155 (22), 224702.     (DOI 10.1063/5.0074823 ) ⭳ Bib
614 M. Pauletti, V. V. Rybkin, M. Iannuzzi:
"Subsystem Density Functional Theory Augmented by a Delta Learning Approach to Achieve Kohn–Sham Accuracy"
J. Chem. Theory Comput. 2021, 17 (10), 6423–6431.     (DOI 10.1021/acs.jctc.1c00592 ) ⭳ Bib
Uses TRAVIS for Power.
613 D. Ghosh, S. A. Ivanov, S. Tretiak:
"Structural Dynamics and Electronic Properties of Semiconductor Quantum Dots: Computational Insights"
Chem. Mater. 2021, 33 (19), 7848–7857.     (DOI 10.1021/acs.chemmater.1c02514 ) ⭳ Bib
Uses TRAVIS for Power.
612 M. Belotti, X. Lyu, L. Xu, P. Halat, N. Darwish, D. S. Silvester, C. Goh, E. I. Izgorodina, M. L. Coote, S. Ciampi:
"Experimental Evidence of Long-Lived Electric Fields of Ionic Liquid Bilayers"
J. Am. Chem. Soc. 2021, 143 (42), 17431–17440.     (DOI 10.1021/jacs.1c06385 ) ⭳ Bib
Uses TRAVIS for RDF.
611 R. Bobrovs, A. A. Auzins, L. Drunka, R. Metlans, R. Muhamadejevs, K. Jaudzems:
"Using HOESY NMR Spectroscopy to Characterize Prenucleation Aggregates"
Cryst. Growth Des. 2021, 21 (11), 6166–6172.     (DOI 10.1021/acs.cgd.1c00625 ) ⭳ Bib
Uses TRAVIS for SDF.
610 E. Lalik, K. Drużbicki, G. Irvine, M. Gutmann, S. Rudić, P. Manuel, V. Petříček, M. Krzystyniak:
"Interplay between Local Structure and Nuclear Dynamics in Tungstic Acid: A Neutron Scattering Study"
J. Phys. Chem. C 2021, 125 (43), 23864–23879.     (DOI 10.1021/acs.jpcc.1c05121 ) ⭳ Bib
Uses TRAVIS for RDF.
609 A. Triolo, V. D. Lisio, F. L. Celso, G. B. Appetecchi, B. Fazio, P. Chater, A. Martinelli, F. Sciubba, O. Russina:
"Liquid Structure of a Water-in-Salt Electrolyte with a Remarkably Asymmetric Anion"
J. Phys. Chem. B 2021, 125 (45), 12500–12517.     (DOI 10.1021/acs.jpcb.1c06759 ) ⭳ Bib
Uses TRAVIS for RDF.
608 R. M. de Souza, M. Karttunen, M. C. C. Ribeiro:
"Fine-Tuning the Polarizable Cl&Pol Force Field for the Deep Eutectic Solvent Ethaline"
J. Chem. Inf. Model. 2021, 61 (12), 5938–5947.     (DOI 10.1021/acs.jcim.1c01181 ) ⭳ Bib
Uses TRAVIS for SFac.
607 P. D. Mitev, W. J. Briels, K. Hermansson:
"Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO2"
J. Phys. Chem. B 2021, 125 (51), 13886–13895.     (DOI 10.1021/acs.jpcb.1c06123 ) ⭳ Bib
Uses TRAVIS for RDF, CDF, Power.
606 F. Gámez, J. R. Avilés-Moreno, G. Berden, J. Oomens, B. Martínez-Haya:
"Proton in the Ring: Spectroscopy and Dynamics of Proton Bonding in Macrocycle Cavities"
Phys. Chem. Chem. Phys. 2021, 23, 21532–21543.     (DOI 10.1039/D1CP03033G ) ⭳ Bib
Uses TRAVIS for Spec.
605 K. Bernardino, M. C. C. Ribeiro:
"Relating the Structure and Dynamics of Ionic Liquids under Shear by Means of Reverse Non-Equilibrium Molecular Dynamics Simulations"
Phys. Chem. Chem. Phys. 2021, 23, 13984–13995.     (DOI 10.1039/D1CP01205C ) ⭳ Bib
604 S. Koutsoukos, F. Philippi, F. Malaret, T. Welton:
"A Review on Machine Learning Algorithms for the Ionic Liquid Chemical Space"
Chem. Sci. 2021, 12, 6820–6843.     (DOI 10.1039/D1SC01000J ) ⭳ Bib
603 I. Kim, S. Choi, J.-H. Kwon, S. J. Ahn, M. S. Yeom, H. S. Lee, S.-H. Yi, Y. H. Kim:
"Formation of Arsenic Clusters in InAs Nanowires with an Al2O3 Shell"
RSC Adv. 2021, 11 (1), 177–182.     (DOI 10.1039/D0RA06505F ) ⭳ Bib
Uses TRAVIS for MSD.
602 M. G. Münst, M. Oncák, M. K. Beyer, C. van der Linde:
"Infrared Spectroscopy of CO3•-(H2O)1,2 and CO4•-(H2O)1,2"
J. Chem. Phys. 2021, 154 (8), 84301.     (DOI 10.1063/5.0038280 ) ⭳ Bib
Uses TRAVIS for Spec.
601 L. Huang, E. S. Frank, S. Riahi, D. J. Tobias, V. H. Grassian:
"Adsorption of Constitutional Isomers of Cyclic Monoterpenes on Hydroxylated Silica Surfaces"
J. Chem. Phys. 2021, 154 (12), 124703.     (DOI 10.1063/5.0042467 ) ⭳ Bib
Uses TRAVIS for Power, Spec.
600 I. Hassan, F. Ferraro, P. Imhof:
"Effect of the Hydration Shell on the Carbonyl Vibration in the Ala-Leu-Ala-Leu Peptide"
Molecules 2021, 26 (8), 2148.     (DOI 10.3390/molecules26082148 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Power, Spec.
599 M. Brehm, M. Thomas:
"Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations"
Molecules 2021, 26 (7), 1875.     (DOI 10.3390/molecules26071875 ) ⭳ Bib
Uses TRAVIS for Voro.
598 S. Bessam, F. H. Reguig, A. M. Krallafa, B. Martínez-Haya:
"Dynamics of Coordination of H3O+ and NH4+ in Crown Ether Cavities"
Phys. Chem. Chem. Phys. 2021, 23 (14), 8633–8640.     (DOI 10.1039/D1CP00575H ) ⭳ Bib
Uses TRAVIS for Spec.
597 I.-A. Stoian, B.-C. Iacob, J. P. P. Ramalho, I. O. Marian, E. Bodoki, R. Oprean:
"Chiral Enhancement via Surface-Confined Supramolecular Self-Assembly at the Electrified Liquid/Solid Interface"
Electrochim. Acta 2021, 8, 138464.     (DOI 10.1016/j.electacta.2021.138464 ) ⭳ Bib
Uses TRAVIS for SDF.
596 G. Cassone, S. Trusso, J. Sponer, F. Saija:
"Electric Field and Temperature Effects on the ab initio Spectroscopy of Liquid Methanol"
Applied Sciences 2021, 11 (12), 5457.     (DOI 10.3390/app11125457 ) ⭳ Bib
Uses TRAVIS for Spec.
595 J.-M. Mewes, A. Hansen, S. Grimme:
"Comment on “The Nature of Chalcogen-Bonding-Type Tellurium–Nitrogen Interactions”: Fixing the Description of Finite-Temperature Effects Restores the Agreement between Experiment and Theory"
Angew. Chem. - Int. Ed. 2021, 60 (24), 13144–13149.     (DOI 10.1002/anie.202102679 ) ⭳ Bib
Uses TRAVIS for RDF.
594 J.-M. Mewes, A. Hansen, S. Grimme:
"Comment on “The Nature of Chalcogen-Bonding-Type Tellurium–Nitrogen Interactions”: Fixing the Description of Finite-Temperature Effects Restores the Agreement between Experiment and Theory"
Angew. Chem. 2021, 133 (24), 13252–13257.     (DOI 10.1002/ange.202102679 ) ⭳ Bib
Uses TRAVIS for RDF.
593 I. Shumilin, D. Harries:
"Cyclodextrin Solubilization in Hydrated Reline: Resolving the Unique Stabilization Mechanism in a Deep Eutectic Solvent"
J. Chem. Phys. 2021, 154 (22), 224505.     (DOI 10.1063/5.0052537 ) ⭳ Bib
Uses TRAVIS for SDF.
592 O. S. Hammond, G. Simon, M. C. Gomes, A. A. H. Pádua:
"Tuning the Solvation of Indigo in Aqueous Deep Eutectics"
J. Chem. Phys. 2021, 154 (22), 224502.     (DOI 10.1063/5.0051069 ) ⭳ Bib
Uses TRAVIS for SDF, SFac.
591 S. J. R. Vargas, G. Pérez-Sánchez, N. Schaeffer, J. A. P. Coutinho:
"Solvent Extraction in Extended Hydrogen Bonded Fluids – Separation of Pt(IV) from Pd(II) Using Topo-Based Type V DES"
Green Chem. 2021, 23 (12), 4540–4550.     (DOI 10.1039/D1GC00829C ) ⭳ Bib
Uses TRAVIS for Domain.
590 A. Triolo, M. E. D. Pietro, A. Mele, F. L. Celso, M. Brehm, V. D. Lisio, A. Martinelli, P. Chater, O. Russina:
"Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent"
J. Chem. Phys. 2021, 154 (24), 244501.     (DOI 10.1063/5.0054048 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, SFac, Sankey.
589 N. Zec, G. Mangiapia, A. C. Hendry, R. Barker, A. Koutsioubas, H. Frielinghaus, M. Campana, J. L. Ortega-Roldan, S. Busch, J.-F. Moulin:
"Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments"
Membranes 2021, 11 (7), 507.     (DOI 10.3390/membranes11070507 ) ⭳ Bib
Uses TRAVIS for DProf.
588 P. V. Nesterov, V. V. Shilovskikh, A. D. Sokolov, V. V. Gurzhiy, A. S. Novikov, A. A. Timralieva, E. V. Belogub, N. D. Kondratyuk, N. D. Orekhov, E. V. Skorb:
"Encapsulation of Rhodamine 6G Dye Molecules for Affecting Symmetry of Supramolecular Crystals of Melamine-Barbiturate"
Symmetry 2021, 13 (7), 1119.     (DOI 10.3390/sym13071119 ) ⭳ Bib
Uses TRAVIS for SDF, Aggr.
587 J. L. Trenzado, Y. Rodríguez, A. Gutiérrez, A. Cincotti, S. Aparicio:
"Experimental and Molecular Modeling Study on the Binary Mixtures of [EMIm][BF4] and [EMIm][TFSI] Ionic Liquids"
J. Mol. Liq. 2021, 334, 116049.     (DOI 10.1016/j.molliq.2021.116049 ) ⭳ Bib
586 J. L. Trenzado, S. Rozas, M. N. Caro, M. Atilhan, S. Aparicio:
"A Combined Experimental and Theoretical Study on Diglyme + 1-Alkanol Liquid Mixtures"
J. Mol. Liq. 2021, 334, 116048.     (DOI 10.1016/j.molliq.2021.116048 ) ⭳ Bib
Uses TRAVIS for RDF, NI.
585 C. Li, A. Li, X. Cha, Q. Liu, J. Gao, D. Xu, Y. Ma, L. Zhang:
"Comprehensive Evaluation of the Role of Phenolate Based Ionic Liquid on Extracting Pyrrole from Diverse Sources: A Combined Molecular Dynamics Simulation Study and Experiment Validation"
J. Mol. Liq. 2021, 334, 116525.     (DOI 10.1016/j.molliq.2021.116525 ) ⭳ Bib
Uses TRAVIS for SDF.
584 Z. Sheybani, M. H. Dokoohaki, M. Negahdaripour, M. Dehdashti, H. Zolghadr, M. Moghadami, S. M. Masoompour, A. R. Zolghadr:
"The Interactions of Folate with the Enzyme Furin: A Computational Study"
RSC Adv. 2021, 11 (38), 23815–23824.     (DOI 10.1039/D1RA03299B ) ⭳ Bib
Uses TRAVIS for CDF.
583 S. Pal, S. Paul:
"Theoretical Investigation of Conformational Deviation of the Human Parallel Telomeric G-Quadruplex DNA in the Presence of Different Salt Concentrations and Temperatures under Confinement"
Phys. Chem. Chem. Phys. 2021, 23 (26), 14372–14382.     (DOI 10.1039/D0CP06702D ) ⭳ Bib
Uses TRAVIS for SDF.
582 L. Uribe, S. Gómez, T. Giovannini, F. Egidi, A. Restrepo:
"An Efficient and Robust Procedure to Calculate Absorption Spectra of Aqueous Charged Species Applied to NO2-"
Phys. Chem. Chem. Phys. 2021, 23 (27), 14857–14872.     (DOI 10.1039/D1CP00652E ) ⭳ Bib
581 R. Mirzaee, A. Soltanabadi, S. Ranjbar, Z. Fakhri:
"The Role of Hydrogen Bonds in Thermodynamic and Structural Properties in Binary Mixtures of Morpholine + 2-Methylcyclohexanol: A Combined Experimental and Computational Study"
Struct. Chem. 2021, 32, 2319–2332.     (DOI 10.1007/s11224-021-01808-9 ) ⭳ Bib
580 K. G. Chattaraj, S. Paul:
"The Miscibility and Solubility of Uric Acid and Vitamin C in the Solution Phase and Their Structural Alignment in the Solid–Liquid Interface"
Phys. Chem. Chem. Phys. 2021, 23 (28), 15169–15182.     (DOI 10.1039/D1CP01504D ) ⭳ Bib
Uses TRAVIS for SDF, Aggr.
579 H. Zhou, Y.-J. Feng, C. Wang, T. Huang, Y.-R. Liu, S. Jiang, C.-Y. Wang, W. Huang:
"A High-Accuracy Machine-Learning Water Model for Exploring Water Nanocluster Structures"
Nanoscale 2021, 13 (28), 12212–12222.     (DOI 10.1039/D1NR03128G ) ⭳ Bib
578 D. K. Panda, B. L. Bhargava:
"Intermolecular Interactions in Tetrabutylammonium Chloride Based Deep Eutectic Solvents: Classical Molecular Dynamics Studies"
J. Mol. Liq. 2021, 335, 116139.     (DOI 10.1016/j.molliq.2021.116139 ) ⭳ Bib
Uses TRAVIS for SDF, SFac.
577 M. Mohan, H. Choudhary, A. George, B. A. Simmons, K. Sale, J. M. Gladden:
"Towards Understanding of Delignification of Grassy and Woody Biomass in Cholinium-Based Ionic Liquids"
Green Chem. 2021, 23 (16), 6020–6035.     (DOI 10.1039/D1GC01622A ) ⭳ Bib
Uses TRAVIS for RDF, SDF, Aggr, Sankey, CMat.
576 M. Fischer:
"Revisiting the Structure of Calcined and Hydrated AlPO-11 with DFT-based Molecular Dynamics Simulations"
ChemPhysChem 2021, 22 (20), 2063–2077.     (DOI 10.1002/cphc.202100486 ) ⭳ Bib
Uses TRAVIS for RDF.
575 R. Berthin, A. Serva, K. G. Reeves, E. Heid, C. Schröder, M. Salanne:
"Solvation of Anthraquinone and Tempo Redox-Active Species in Acetonitrile Using a Polarizable Force Field"
J. Chem. Phys. 2021, 155 (7), 74504.     (DOI 10.1063/5.0061891 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, SFac, Power.
574 S. Gehrke, P. Ray, T. Stettner, A. Balducci, B. Kirchner:
"Water in Protic Ionic Liquid Electrolytes: From Solvent Separated Ion Pairs to Water Clusters"
ChemSusChem 2021, 14 (16), 3315–3324.     (DOI 10.1002/cssc.202100660 ) ⭳ Bib
Uses TRAVIS for RDF, CDF, Aggr, MSD, RDyn, Domain.
573 V. Alizadeh, B. Kirchner:
"Molecular Level Insight into the Solvation of Cellulose in Deep Eutectic Solvents"
J. Chem. Phys. 2021, 155 (8), 84501.     (DOI 10.1063/5.0058333 ) ⭳ Bib
Uses TRAVIS for RDF, NI, MSD, Voro, Sankey.
572 A. Szabadi, R. Elfgen, R. Macchieraldo, F. L. Kearns, H. L. Woodcock, B. Kirchner, C. Schröder:
"Comparison between ab initio and Polarizable Molecular Dynamics Simulations of 1-Butyl-3-methylimidazolium Tetrafluoroborate and Chloride in Water"
J. Mol. Liq. 2021, 337, 116521.     (DOI 10.1016/j.molliq.2021.116521 ) ⭳ Bib
Uses TRAVIS for RDF, MSD, Spec.
571 J. P. P. Ramalho, A. V. Dordio, A. J. P. Carvalho:
"The Fate of Three Common Plastic Nanoparticles in Water. A Molecular Dynamics Study"
J. Mol. Struct. 2021, 409, 131520.     (DOI 10.1016/j.molstruc.2021.131520 ) ⭳ Bib
Uses TRAVIS for RDF, Order.
570 M. V. Velarde-Salcedo, J. Sánchez-Badillo, M. Gallo, J. López-Lemus:
"Excess Chemical Potential of Thiophene in [C4MIm] [BF4, Cl, Br, CH3COO] Ionic Liquids, Determined by Molecular Simulations"
RSC Adv. 2021, 11 (47), 29394–29406.     (DOI 10.1039/D1RA04615B ) ⭳ Bib
569 T. C. Lourenço, M. Ebadi, M. Panzer, D. Brandell, L. Costa:
"A Molecular Dynamics Study of a Fully Zwitterionic Copolymer/Ionic Liquid-Based Electrolyte: Li+ Transport Mechanisms and Ionic Interactions"
J. Comput. Chem. 2021, 42 (23), 1689–1703.     (DOI 10.1002/jcc.26706 ) ⭳ Bib
568 S. J. Sabatino, A. S. Paluch:
"Predicting Octanol/Water Partition Coefficients Using Molecular Simulation for the SAMPL7 Challenge: Comparing the Use of Neat and Water Saturated 1-Octanol"
J. Comput.-Aided Mol. Des. 2021, 35, 1009–1024.     (DOI 10.1007/s10822-021-00415-4 ) ⭳ Bib
Uses TRAVIS for RDF.
567 P. R. Batista, T. C. Penna, L. C. Ducati, T. C. Correra:
"p-Aminobenzoic Acid Protonation Dynamics in an Evaporating Droplet by ab initio Molecular Dynamics"
Phys. Chem. Chem. Phys. 2021, 23 (35), 19659–19672.     (DOI 10.1039/D1CP01495A ) ⭳ Bib
Uses TRAVIS for CDF.
566 R. Prabakaran, P. Rawat, N. Yasuo, M. Sekijima, S. Kumar, M. M. Gromiha:
"Effect of Charged Mutation on Aggregation of a Pentapeptide: Insights from Molecular Dynamics Simulations"
Proteins: Struct., Funct., Bioinf. 2021, 90 (2), 405–417.     (DOI 10.1002/prot.26230 ) ⭳ Bib
Uses TRAVIS for CDF.
565 D. Rauber, F. Philippi, B. Kuttich, J. Becker, T. Kraus, P. Hunt, T. Welton, R. Hempelmann, C. W. M. Kay:
"Curled Cation Structures Accelerate the Dynamics of Ionic Liquids"
Phys. Chem. Chem. Phys. 2021, 23 (37), 21042–21064.     (DOI 10.1039/D1CP02889H ) ⭳ Bib
564 A. Gutiérrez, M. Atilhan, S. Aparicio:
"Molecular Dynamics Study on Water Confinement in Deep Eutectic Solvents"
J. Mol. Liq. 2021, 339, 116758.     (DOI 10.1016/j.molliq.2021.116758 ) ⭳ Bib
563 Q. Liu, T. Zhang, P. Gao, J. Gao, D. Xu, P. Zhao, L. Zhang, Y. Wang:
"Separation of Indole by Designed Ionic Liquids with Dual Functional Chemical Sites: Mechanism Exploration and Experimental Validation"
J. Environ. Chem. Eng. 2021, 9 (5), 105971.     (DOI 10.1016/j.jece.2021.105971 ) ⭳ Bib
Uses TRAVIS for SDF.
562 L. Dan, K. Zhang, Z. Huang, F. Wang, Q. Wang, J. Li:
"Molecular-Level Evaluation of Ionic Transport under External Electric Fields in Biological Dielectric Liquids"
J. Mol. Liq. 2021, 340, 116883.     (DOI 10.1016/j.molliq.2021.116883 ) ⭳ Bib
561 A. K. Sieradzan, C. Czaplewski, A. Bielicka-Giełdoń, M. Bobrowski, A. Giełdoń:
"Theoretical Investigation of the Structural Insights of the Interactions of γ-Fe2O3 Nanoparticle with (EMIm TFSI) Ionic Liquid"
J. Mol. Liq. 2021, 340, 117198.     (DOI 10.1016/j.molliq.2021.117198 ) ⭳ Bib
Uses TRAVIS for SDF.
560 J. R. C. Santos, P. E. Abreu, J. M. C. Marques:
"Calculation of Diffusion Coefficients of Pesticides by Employing Molecular Dynamics Simulations"
J. Mol. Liq. 2021, 340, 117106.     (DOI 10.1016/j.molliq.2021.117106 ) ⭳ Bib
Uses TRAVIS for SDF, Aggr.
559 V. H. Paschoal, M. C. C. Ribeiro:
"Structure and Dynamics of Aromatic and Alkyl Substituted Imidazolium-Based Ionic Liquids"
J. Mol. Liq. 2021, 340, 117285.     (DOI 10.1016/j.molliq.2021.117285 ) ⭳ Bib
Uses TRAVIS for SDF, SFac.
558 A. Priyadarsini, B. S. Mallik:
"Insignificant Effect of Temperature on the Structure and Angular Jumps of Water near a Hydrophobic Cation"
ACS Omega 2021, 6 (12), 8356–8364.     (DOI 10.1021/acsomega.1c00091 ) ⭳ Bib
Uses TRAVIS for CDF.
557 K. Sau, T. Ikeshoji, S. Kim, S. Takagi, S.-I. Orimo:
"Comparative Molecular Dynamics Study of the Roles of Anion–Cation and Cation–Cation Correlation in Cation Diffusion in Li2B12H12 and LiCB11H12"
Chem. Mater. 2021, 33 (7), 2357–2369.     (DOI 10.1021/acs.chemmater.0c04473 ) ⭳ Bib
Uses TRAVIS for SDF.
556 K. Drużbicki, R. Lavén, J. Armstrong, L. Malavasi, F. Fernandez-Alonso, M. Karlsson:
"Cation Dynamics and Structural Stabilization in Formamidinium Lead Iodide Perovskites"
J. Phys. Chem. Lett. 2021, 12 (14), 3503–3508.     (DOI 10.1021/acs.jpclett.1c00616 ) ⭳ Bib
Uses TRAVIS for Power.
555 Y. Cheng, Y. Guo, H. He, W. Ding, Y. Diao, F. Huo:
"Mechanistic Understanding of CO2 Adsorption and Diffusion in the Imidazole Ionic Liquid–Hexafluoroisopropylidene Polyimide Composite Membrane"
Ind. Eng. Chem. Res. 2021, 60 (16), 6027–6037.     (DOI 10.1021/acs.iecr.1c00567 ) ⭳ Bib
Uses TRAVIS for MSD.
554 M. H. Rahman, S. Senapati:
"Effects of Ionic Liquids on Aqueous Urea Solutions: Insights into the Ionic Liquid-Assisted Protein Renaturation"
J. Phys. Chem. B 2021, 125 (18), 4808–4818.     (DOI 10.1021/acs.jpcb.1c00586 ) ⭳ Bib
Uses TRAVIS for SDF.
553 T. C. Lourenço, L. G. Dias, J. L. F. D. Silva:
"Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries"
ACS Appl. Energy Mater. 2021, 4 (5), 4444–4458.     (DOI 10.1021/acsaem.1c00059 ) ⭳ Bib
552 N. Dubouis, A. France-Lanord, A. Brige, M. Salanne, A. Grimaud:
"Anion Specific Effects Drive the Formation of Li-Salt Based Aqueous Biphasic Systems"
J. Phys. Chem. B 2021, 125 (20), 5365–5372.     (DOI 10.1021/acs.jpcb.1c01750 ) ⭳ Bib
Uses TRAVIS for Voro, Domain.
551 S. Shirazi-Fard, F. Mohammadpour, A. R. Zolghadr, A. Klein:
"Encapsulation and Release of Doxorubicin from TiO2 Nanotubes: Experiment, Density Functional Theory Calculations, and Molecular Dynamics Simulation"
J. Phys. Chem. B 2021, 125 (21), 5549–5558.     (DOI 10.1021/acs.jpcb.1c02648 ) ⭳ Bib
Uses TRAVIS for CDF.
550 T. D. N. Reddy, B. S. Mallik:
"Hydrogen Bond Kinetics, Ionic Dynamics, and Voids in the Binary Mixtures of Protic Ionic Liquids with Alkanolamines"
J. Phys. Chem. B 2021, 125 (21), 5587–5600.     (DOI 10.1021/acs.jpcb.0c10658 ) ⭳ Bib
Uses TRAVIS for SDF, Aggr.
549 A. Biswas, B. S. Mallik:
"Dynamics of Ionic Liquid through Intrinsic Vibrational Probes Using the Dispersion-Corrected DFT Functionals"
J. Phys. Chem. B 2021, 125 (25), 6994–7008.     (DOI 10.1021/acs.jpcb.1c04960 ) ⭳ Bib
Uses TRAVIS for CDF.
548 K.-J. Jeong, J. G. McDaniel, A. Yethiraj:
"Deep Eutectic Solvents: Molecular Simulations with a First-Principles Polarizable Force Field"
J. Phys. Chem. B 2021, 125 (26), 7177–7186.     (DOI 10.1021/acs.jpcb.1c01692 ) ⭳ Bib
Uses TRAVIS for SDF.
547 N. Imoro, V. V. Shilovskikh, P. V. Nesterov, A. A. Timralieva, D. Gets, A. Nebalueva, F. V. Lavrentev, A. S. Novikov, N. D. Kondratyuk, N. D. Orekhov, E. V. Skorb:
"Biocompatible pH-Degradable Functional Capsules Based on Melamine Cyanurate Self-Assembly"
ACS Omega 2021, 6 (27), 17267–17275.     (DOI 10.1021/acsomega.1c01124 ) ⭳ Bib
Uses TRAVIS for SDF, Aggr.
546 N. V. S. Avula, A. Karmakar, R. Kumar, S. Balasubramanian:
"Efficient Parametrization of Force Field for the Quantitative Prediction of the Physical Properties of Ionic Liquid Electrolytes"
J. Chem. Theory Comput. 2021, 17 (7), 4274–4290.     (DOI 10.1021/acs.jctc.1c00268 ) ⭳ Bib
Uses TRAVIS for SDF.
545 B. Demir, L. F. Dumée:
"Modelling Amorphous Nanoporous Polymers Doped with an Ionic Liquid via an Adaptable Computational Procedure"
Ind. Eng. Chem. Res. 2021, 60 (32), 11893–11904.     (DOI 10.1021/acs.iecr.1c01972 ) ⭳ Bib
Uses TRAVIS for SFac.
544 Z. Li, V. G. Ruiz, M. Kanduč, J. Dzubiella:
"Highly Heterogeneous Polarization and Solvation of Gold Nanoparticles in Aqueous Electrolytes"
ACS Nano 2021, 15 (8), 13155–13165.     (DOI 10.1021/acsnano.1c02668 ) ⭳ Bib
Uses TRAVIS for SDF.
543 D. R. Galimberti, J. Sauer:
"Chemically Accurate Vibrational Free Energies of Adsorption from Density Functional Theory Molecular Dynamics: Alkanes in Zeolites"
J. Chem. Theory Comput. 2021, 17 (9), 5849–5862.     (DOI 10.1021/acs.jctc.1c00519 ) ⭳ Bib
542 K. G. Chattaraj, S. Paul:
"Underlying Mechanisms of Allopurinol in Eliminating Renal Toxicity Induced by Melamine–Uric Acid Complex Formation: A Computational Study"
Chem. Res. Toxicol. 2021, 34 (9), 2054–2069.     (DOI 10.1021/acs.chemrestox.1c00145 ) ⭳ Bib
Uses TRAVIS for SDF, Aggr.
541 T. D. N. Reddy, B. S. Mallik:
"Solvent-Assisted Li-Ion Transport and Structural Heterogeneity in Fluorinated Battery Electrolytes"
J. Phys. Chem. B 2021, 125 (37), 10551–10561.     (DOI 10.1021/acs.jpcb.1c05537 ) ⭳ Bib
Uses TRAVIS for Aggr.
540 C. Cao, T. P. Pollard, O. Borodin, J. E. Mars, Y. Tsao, M. R. Lukatskaya, R. M. Kasse, M. A. Schroeder, K. Xu, M. F. Toney, H.-G. Steinrück:
"Toward Unraveling the Origin of Lithium Fluoride in the Solid Electrolyte Interphase"
Chem. Mater. 2021, 33 (18), 7315–7336.     (DOI 10.1021/acs.chemmater.1c01744 ) ⭳ Bib
539 B. Kirchner, J. Blasius, L. Esser, W. Reckien:
"Predicting Vibrational Spectroscopy for Flexible Molecules and Molecules with Non-Idle Environments"
Adv. Theory Simul. 2021, 4 (4), 2000223.     (DOI 10.1002/adts.202000223 ) ⭳ Bib
Uses TRAVIS for CDF, Spec.
538 T. Méndez-Morales, Z. Li, M. Salanne:
"Computational Screening of the Physical Properties of Water-In-Salt Electrolytes"
Batter. Supercaps 2021, 4 (4), 646–652.     (DOI 10.1002/batt.202000237 ) ⭳ Bib
Uses TRAVIS for RDF, NI, MSD, Domain.
537 M. Abbaspour, H. Akbarzadeh, S. Salemi, L. Bahmanipour:
"Structure, Dynamics, and Morphology of Nanostructured Water Confined between Parallel Graphene Surfaces and in Carbon Nanotubes by Applying Magnetic and Electric Fields"
Soft Matter 2021, 17, 3085–3095.     (DOI 10.1039/D0SM01677B ) ⭳ Bib
Uses TRAVIS for RDF.
536 I. V. Voroshylova, E. S. C. Ferreira, V. A. Koverga, C. M. Pereira, M. N. D. S. Cordeiro:
"Structure and Noncovalent Interactions in Ionic Liquids Mixtures and Deep Eutectic Solvents"
Theoretical and Computational Approaches to Predicting Ionic Liquid Properties 2021, 105–157.     (DOI 10.1016/B978-0-12-820280-7.00013-9 ) ⭳ Bib
535 A. Mariani, L. Engelbrecht, A. L. Donne, F. Mocci, E. Bodo, S. Passerini:
"Disclosing the Hierarchical Structure of Ionic Liquid Mixtures by Multiscale Computational Methods"
Theoretical and Computational Approaches to Predicting Ionic Liquid Properties 2021, 1–67.     (DOI 10.1016/B978-0-12-820280-7.00014-0 ) ⭳ Bib
534 P. B. Ganta, O. Kühn, A. A. Ahmed:
"Ab initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite"
Molecules 2021, 26 (1), 160.     (DOI 10.3390/molecules26010160 ) ⭳ Bib
Uses TRAVIS for Spec.
533 L. Esser, R. Macchieraldo, R. Elfgen, M. Sieland, B. M. Smarsly, B. Kirchner:
"TiCl4 Dissolved in Ionic Liquid Mixtures from ab initio Molecular Dynamics Simulations"
Molecules 2021, 26 (1), 79.     (DOI 10.3390/molecules26010079 ) ⭳ Bib
Uses TRAVIS for RDF, NI, Aggr, MSD, Voro, Domain, Power.
532 N. Karimi, M. Zarrabeitia, A. Mariani, D. Gatti, A. Varzi, S. Passerini:
"Nonfluorinated Ionic Liquid Electrolytes for Lithium Metal Batteries: Ionic Conduction, Electrochemistry, and Interphase Formation"
Adv. Energy Mater. 2021, 11 (4), 2003521.     (DOI 10.1002/aenm.202003521 ) ⭳ Bib
531 I. Weber, J. Ingenmey, J. Schnaidt, B. Kirchner, R. J. Behm:
"Influence of Complexing Additives on the Reversible Deposition/Dissolution of Magnesium in an Ionic Liquid"
ChemElectroChem 2021, 8 (2), 390–402.     (DOI 10.1002/celc.202001488 ) ⭳ Bib
530 E. Roos, M. Brehm:
"A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc]/Water Mixtures"
Phys. Chem. Chem. Phys. 2021, 23 (2), 1242–1253.     (DOI 10.1039/D0CP04537C ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, Aggr, MSD.
529 E. Duque-Redondo, K. Yamada, H. Manzano:
"Effect of Chloride and Sulfate in the Immobilization of Cs-137 in C-S-H Gel"
J. Adv. Concr. Technol. 2021, 19 (1), 95–105.     (DOI 10.3151/jact.19.95 ) ⭳ Bib
Uses TRAVIS for MSD.
528 R. Contreras, L. Lodeiro, N. Rozas-Castro, R. Ormazábal-Toledo:
"On the Role of Water in the Hydrogen Bond Network in DESs: An ab initio Molecular Dynamics and Quantum Mechanical Study on the Urea–Betaine System"
Phys. Chem. Chem. Phys. 2021, 23 (3), 1994–2004.     (DOI 10.1039/D0CP06078J ) ⭳ Bib
Uses TRAVIS for RDF, SDF, Power, Spec.
527 A. Triolo, F. L. Celso, M. Brehm, V. D. Lisio, O. Russina:
"Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization"
J. Mol. Liq. 2021, 156, 115750.     (DOI 10.1016/j.molliq.2021.115750 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, CDF, SFac.
526 E. Duque-Redondo, K. Yamada, H. Manzano:
"Cs Retention and Diffusion in C-S-H at Different Ca/Si Ratio"
Cem. Concr. Res. 2021, 140, 106294.     (DOI 10.1016/j.cemconres.2020.106294 ) ⭳ Bib
Uses TRAVIS for MSD.
525 Q. Zhu, Y. Gu, L. Hu, T. Gaudin, M. Fan, J. Ma:
"Shear Viscosity Prediction of Alcohols, Hydrocarbons, Halogenated, Carbonyl, Nitrogen-Containing, and Sulfur Compounds Using the Variable Force Fields"
J. Chem. Phys. 2021, 154 (7), 74502.     (DOI 10.1063/5.0038267 ) ⭳ Bib
524 L. Maritsa, S. Martel, R. Barros, A. Bol, S. Aparicio:
"Additivation of MoS2 Nanosheets to Synthetic Poly-Alpha-Olefins Base Oils: A Theoretical Study of Nanolubrication"
J. Mol. Liq. 2021, 25, 115881.     (DOI 10.1016/j.molliq.2021.115881 ) ⭳ Bib
Uses TRAVIS for RDF.
523 V. Morad, S. Yakunin, B. M. Benin, Y. Shynkarenko, M. J. Grotevent, I. Shorubalko, S. C. Boehme, M. V. Kovalenko:
"Hybrid 0D Antimony Halides as Air-Stable Luminophores for High-Spatial-Resolution Remote Thermography"
Adv. Mater. 2021, 33 (9), 2007355.     (DOI 10.1002/adma.202007355 ) ⭳ Bib
Uses TRAVIS for Power.
522 V. Alizadeh, L. Esser, B. Kirchner:
"How Is CO2 Absorbed into a Deep Eutectic Solvent?"
J. Chem. Phys. 2021, 154 (9), 94503.     (DOI 10.1063/5.0038093 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Voro.
521 M. Abbaspour, H. Akbarzadeh, S. Salemi, L. Bahmanipour:
"Phase Transitions in Nanostructured Water Confined in Carbon Nanotubes by External Electric and Magnetic Fields: A Molecular Dynamics Investigation"
RSC Adv. 2021, 11 (18), 10532–10539.     (DOI 10.1039/D0RA09135A ) ⭳ Bib
Uses TRAVIS for RDF.
520 S. Shokri, R. Sadeghi, S. Ebrahimi:
"A Theoretical Study for Isopiestic Equilibrium Mixtures of Ionic Liquid 1 + Ionic Liquid 2 + Water Systems"
J. Mol. Liq. 2021, 328, 115280.     (DOI 10.1016/j.molliq.2021.115280 ) ⭳ Bib
519 E. Duque-Redondo, K. Yamada, J. S. Dolado, H. Manzano:
"Microscopic Mechanism of Radionuclide Cs Retention in Al Containing C-S-H Nanopores"
Comput. Mater. Sci. 2021, 190, 110312.     (DOI 10.1016/j.commatsci.2021.110312 ) ⭳ Bib
Uses TRAVIS for Aggr.
518 M. M. Rodrigo, A. C. F. Ribeiro, G. Moço, A. M. T. D. P. V. Cabral, A. J. M. Valente, M. A. Esteso, P. E. Abreu, J. R. C. Santos, J. M. C. Marques:
"Effect of Sodium Chloride on the Behaviour of the Lactose in Aqueous Solution Studied from Diffusion Experiments and Molecular Dynamics Simulations"
J. Chem. Thermodyn. 2021, 155, 106370.     (DOI 10.1016/j.jct.2020.106370 ) ⭳ Bib
Uses TRAVIS for SDF.
517 S. Biswas, B. M. Wong:
"Ab initio Metadynamics Calculations Reveal Complex Interfacial Effects in Acetic Acid Deprotonation Dynamics"
J. Mol. Liq. 2021, 330, 115624.     (DOI 10.1016/j.molliq.2021.115624 ) ⭳ Bib
Uses TRAVIS for RDF, CDF, Aggr.
516 W. Pietrus, R. Kurczab, R. Kafel, E. Machalska, J. Kalinowska-Tluscik, A. Hogendorf, M. Zylewski, M. Baranska, A. J. Bojarski:
"How Can Fluorine Directly and Indirectly Affect the Hydrogen Bonding in Molecular Systems? – A Case Study for Monofluoroanilines"
Spectrochim. Acta A 2021, 252, 119536.     (DOI 10.1016/j.saa.2021.119536 ) ⭳ Bib
Uses TRAVIS for Spec.
515 M. Atilhan, A. Cincotti, S. Aparicio:
"Nanoscopic Characterization of Type Li Porous Liquid and Its Use for CO2 Absorption from Molecular Simulation"
J. Mol. Liq. 2021, 330, 115660.     (DOI 10.1016/j.molliq.2021.115660 ) ⭳ Bib
514 M. Torkzadeh, M. Moosavi:
"Heterogeneity in Microstructures and Dynamics of Dicationic Ionic Liquids with Symmetric and Asymmetric Cations"
J. Mol. Liq. 2021, 330, 115632.     (DOI 10.1016/j.molliq.2021.115632 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, SFac, Aggr, MSD, RDyn, Domain.
513 M. Abbaspour, M. N. Jorabchi, H. Akbarzadeh, N. Ahmadi:
"Molecular Dynamics Simulation of Carbon Peapod-Like Nanomaterials in Desalination Process"
Desalination 2021, 504, 114975.     (DOI 10.1016/j.desal.2021.114975 ) ⭳ Bib
Uses TRAVIS for RDF.
512 T. Zhang, X. Bing, D. Wang, J. Gao, L. Zhang, D. Xu, Y. Zhang, Y. Wang:
"Extraction and Multi-Scale Mechanism Explorations for Separating Indole from Coal Tar via Tetramethylguanidine-Based Ionic Liquids"
J. Environ. Chem. Eng. 2021, 9 (3), 105255.     (DOI 10.1016/j.jece.2021.105255 ) ⭳ Bib
Uses TRAVIS for SDF.
511 R. Morad, M. Akbari, P. Rezaee, A. Koochaki, M. Maaza, Z. Jamshidi:
"First Principle Simulation of Coated Hydroxychloroquine on Ag, Au and Pt Nanoparticles"
Sci. Rep. 2021, 11 (1), 2131.     (DOI 10.1038/s41598-021-81617-6 ) ⭳ Bib
510 N. Schaeffer, D. O. Abranches, L. P. Silva, M. A. R. Martins, P. J. Carvalho, O. Russina, A. Triolo, L. Paccou, Y. Guinet, A. Hedoux, J. A. P. Coutinho:
"Non-ideality in Thymol + Menthol Type V Deep Eutectic Solvents"
ACS Sustainable Chem. Eng. 2021, 9 (5), 2203–2211.     (DOI 10.1021/acssuschemeng.0c07874 ) ⭳ Bib
Uses TRAVIS for SDF.
509 P. Sappidi, X. Liu, K. E. O'Harra, J. E. Bara, C. H. Turner:
"How Do Ionic Liquids "Fold" Ionenes? Computational and Experimental Analysis of Imidazolium Polymers Based on Ether and Alkyl Chain Variations Dissolved in an Ionic Liquid"
Macromolecules 2021, 54 (4), 1611–1622.     (DOI 10.1021/acs.macromol.0c02604 ) ⭳ Bib
Uses TRAVIS for SDF.
508 A. E. Eisenhart, T. L. Beck:
"Quantum Simulations of Hydrogen Bonding Effects in Glycerol Carbonate Electrolyte Solutions"
J. Phys. Chem. B 2021, 125 (8), 2157–2166.     (DOI 10.1021/acs.jpcb.0c10942 ) ⭳ Bib
507 M. McEldrew, Z. A. H. Goodwin, H. Zhao, M. Z. Bazant, A. A. Kornyshev:
"Correlated Ion Transport and the Gel Phase in Room Temperature Ionic Liquids"
J. Phys. Chem. B 2021, 125 (10), 2677–2689.     (DOI 10.1021/acs.jpcb.0c09050 ) ⭳ Bib
Uses TRAVIS for SDF.
506 K. Goloviznina, Z. Gong, M. F. C. Gomes, A. A. H. Pádua:
"Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids, and Deep Eutectic Solvents"
J. Chem. Theory Comput. 2021, 17 (3), 1606–1617.     (DOI 10.1021/acs.jctc.0c01002 ) ⭳ Bib
Uses TRAVIS for SFac.
505 T. R. Kartha, B. S. Mallik:
"Structure and Transport of Solvent Ligated Octahedral Mg-Ion in an Aqueous Battery Electrolyte"
J. Chem. Eng. Data 2021, 66 (3), 1543–1554.     (DOI 10.1021/acs.jced.1c00046 ) ⭳ Bib
Uses TRAVIS for CDF.
504 M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E. T. J. Nibbering:
"Switching between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction between 7-Hydroxyquinoline and Formate"
J. Phys. Chem. A 2021, 125 (9), 1845–1859.     (DOI 10.1021/acs.jpca.0c10191 ) ⭳ Bib
503 Ü. Taştan, P. Seeber, S. Kupfer, D. Ziegenbalg:
"Photochlorination of Toluene – The thin Line between Intensification and Selectivity. Part 2: Selectivity"
React. Chem. Eng. 2021, 6, 90–99.     (DOI 10.1039/D0RE00366B ) ⭳ Bib
502 J. Han, A. Mariani, A. Varzi, S. Passerini:
"Green and Low-Cost Acetate-Based Electrolytes for the Highly Reversible Zinc Anode"
J. Power Sources 2021, 485, 229329.     (DOI 10.1016/j.jpowsour.2020.229329 ) ⭳ Bib
Uses TRAVIS for SDF.
501 G. C. Q. da Silva, F. G. Oliveira, W. F. de Souza, M. C. K. de Oliveira, P. M. Esteves, B. A. C. Horta:
"Effects of Paraffin, Fatty Acid and Long Alkyl Chain Phenol on the Solidification of n-Hexadecane under Harsh Subcooling Condition: A Molecular Dynamics Simulation Study"
Fuel 2021, 285, 119029.     (DOI 10.1016/j.fuel.2020.119029 ) ⭳ Bib
500 A. Stanojević, B. Milovanović, I. M. Stanković, M. Etinski, M. Petković:
"The Significance of the Metal Cation in Guanine-Quartet - Metalloporphyrin Complexes"
Phys. Chem. Chem. Phys. 2021, 23, 574–584.     (DOI 10.1039/D0CP05798C ) ⭳ Bib
Uses TRAVIS for Power.
499 M. Stasiulewicz, A. Panuszko, M. Śmiechowski, P. Bruździak, P. Maszota, J. Stangret:
"Effect of Urea and Glycine Betaine on the Hydration Sphere of Model Molecules for the Surface Features of Proteins"
J. Mol. Liq. 2021, 324, 115090.     (DOI 10.1016/j.molliq.2020.115090 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, Spec.
498 M. S. Rodríguez-Barrios, A. Rodríguez-Fortea, L. M. Varela, D. Salavera, M. S. Larrechi, A. Coronas:
"Structural and Quantitative Analysis of Water Association in Ethylammonium Nitrate Mixtures Using Soft Modeling Resolution of NIR Spectra and Molecular Dynamics Simulations"
J. Mol. Liq. 2021, 327, 114789.     (DOI 10.1016/j.molliq.2020.114789 ) ⭳ Bib
Uses TRAVIS for SDF.
497 Z. Zhang, X. Liu, D. Yao, Z. Ma, J. Zhao, W. Zhang, P. Cui, M. Yixin, Z. Zhu, Y. Wang:
"Molecular Kinetic Extraction Mechanism Analysis of 1-Butanol from n-Heptane-1-Butanol by Choline-Based DESs as Extractants"
J. Mol. Liq. 2021, 322, 114665.     (DOI 10.1016/j.molliq.2020.114665 ) ⭳ Bib
Uses TRAVIS for SDF.

— 2020 —

496 A. Biswas, B. S. Mallik:
"Conformational Dynamics of Aqueous Hydrogen Peroxide from First Principles Molecular Dynamics Simulations"
Phys. Chem. Chem. Phys. 2020, 22, 28286–28296.     (DOI 10.1039/D0CP05451H ) ⭳ Bib
495 M. V. Polynski, M. D. Sapova, V. P. Ananikov:
"Understanding the Solubilization of Ca Acetylide with a New Computational Model for Ionic Pairs"
Chem. Sci. 2020, 11, 13102–13112.     (DOI 10.1039/D0SC04752J ) ⭳ Bib
Uses TRAVIS for RDF.
494 O. V. M. Bueno, J. J. Benítez, M. A. San-Miguel:
"Elucidating Esterification Reaction during Deposition of Cutin Monomers from Classical Molecular Dynamics Simulations"
J. Mol. Model. 2020, 26 (10), 280.     (DOI 10.1007/s00894-020-04544-9 ) ⭳ Bib
Uses TRAVIS for RDF, CDF, DProf.
493 Y. Tao, W. Zou, S. Nanayakkara, E. Kraka:
"PyVibMS: A PyMOL Plugin for Visualizing Vibrations in Molecules and Solids"
J. Mol. Model. 2020, 26 (10), 290.     (DOI 10.1007/s00894-020-04508-z ) ⭳ Bib
492 M. H. Dokoohaki, F. Mohammadpour, A. R. Zolghadr:
"New Insight into Electrosynthesis of Ordered TiO2 Nanotubes in Eg-based Electrolyte Solutions: Combined Experimental and Computational Assessment"
Phys. Chem. Chem. Phys. 2020, 22 (39), 22719–22727.     (DOI 10.1039/D0CP03684F ) ⭳ Bib
Uses TRAVIS for Aggr.
491 J. R. Robalo, D. M. de Oliveira, P. Imhof, D. Ben-Amotz, A. V. Verde:
"Quantifying How Step-Wise Fluorination Tunes Local Solute Hydrophobicity, Hydration Shell Thermodynamics and the Quantum Mechanical Contributions of Solute–Water Interactions"
Phys. Chem. Chem. Phys. 2020, 22 (40), 22997–23008.     (DOI 10.1039/D0CP04205F ) ⭳ Bib
Uses TRAVIS for Power.
490 R. Elfgen, S. Gehrke, O. Hollóczki:
"Ionic Liquids As Extractants for Nanoplastics"
ChemSusChem 2020, 13 (20), 5449–5459.     (DOI 10.1002/cssc.202001749 ) ⭳ Bib
489 S. D. Muzio, F. Ramondo, L. Gontrani, F. Ferella, M. Nardone, P. Benassi:
"Choline Hydrogen Dicarboxylate Ionic Liquids by X-Ray Scattering, Vibrational Spectroscopy and Molecular Dynamics: H-Fumarate and H-Maleate and Their Conformations"
Molecules 2020, 25 (21), 4990.     (DOI 10.3390/molecules25214990 ) ⭳ Bib
Uses TRAVIS for RDF, SFac.
488 H. Bastos, R. Bento, N. Schaeffer, J. A. P. Coutinho, G. Pérez-Sánchez:
"Using Coarse-Grained Molecular Dynamics to Rationalize Biomolecule Solubilization Mechanisms in Ionic Liquid-Based Colloidal Systems"
Phys. Chem. Chem. Phys. 2020, 22 (42), 24771–24783.     (DOI 10.1039/D0CP04942E ) ⭳ Bib
Uses TRAVIS for SDF.
487 S. Spicher, D. Abdullin, S. Grimme, O. Schiemann:
"Modeling of Spin–Spin Distance Distributions for Nitroxide Labeled Biomacromolecules"
Phys. Chem. Chem. Phys. 2020, 22 (42), 24282–24290.     (DOI 10.1039/D0CP04920D ) ⭳ Bib
Uses TRAVIS for RDF.
486 S. Li, J.-D. Chai:
"TAO-DFT-Based ab initio Molecular Dynamics"
Front. Chem. 2020, 8.     (DOI 10.3389/fchem.2020.589432 ) ⭳ Bib
Uses TRAVIS for Spec.
485 R. Macchieraldo, J. Ingenmey, B. Kirchner:
"Understanding the Complex Surface Interplay for Extraction: A Molecular Dynamics Study"
Chem. Eur. J 2020, 26 (65), 14969–14977.     (DOI 10.1002/chem.202002744 ) ⭳ Bib
484 M. Weiß, M. Brehm:
"Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence"
Molecules 2020, 25 (24), 5861.     (DOI 10.3390/molecules25245861 ) ⭳ Bib
Uses TRAVIS for RDF, Power.
483 S. Skoko, M. Ambrosetti, T. Giovannini, C. Cappelli:
"Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study"
Molecules 2020, 25 (24), 5853.     (DOI 10.3390/molecules25245853 ) ⭳ Bib
Uses TRAVIS for RDF.
482 Y. B. Vogel, C. W. Evans, M. Belotti, L. Xu, I. C. Russell, L.-J. Yu, A. K. K. Fung, N. S. Hill, N. Darwish, V. R. Gonçales, M. L. Coote, K. S. Iyer, S. Ciampi:
"The Corona of a Surface Bubble Promotes Electrochemical Reactions"
Nat. Commun. 2020, 11, 6323.     (DOI 10.1038/s41467-020-20186-0 ) ⭳ Bib
481 C. Apostolidou:
"Vibrational Spectra of the OH Radical in Water: ab initio Molecular Dynamics Simulations and Quantum Chemical Calculations Using Hybrid Functionals"
Adv. Theory Simul. 2020, 3 (12), 2000174.     (DOI 10.1002/adts.202000174 ) ⭳ Bib
Uses TRAVIS for Spec.
480 C. Peschel, C. Dreßler, D. Sebastiani:
"Ab-initio Study of Hydrogen Bond Networks in 1,2,3-Triazole Phases"
Molecules 2020, 25 (23), 5722.     (DOI 10.3390/molecules25235722 ) ⭳ Bib
Uses TRAVIS for CDF.
479 S. J. R. Vargas, H. Passos, N. Schaeffer, J. A. P. Coutinho:
"Integrated Leaching and Separation of Metals Using Mixtures of Organic Acids and Ionic Liquids"
Molecules 2020, 25 (23), 5570.     (DOI 10.3390/molecules25235570 ) ⭳ Bib
Uses TRAVIS for SDF, Domain.
478 L. M. L. Daku:
"Spin-State Dependence of the Structural and Vibrational Properties of Solvated Iron(II) Polypyridyl Complexes from Aimd Simulations: III. [Fe(TPEn)]Cl2 in Acetonitrile"
RSC Adv. 2020, 10 (71), 43343–43357.     (DOI 10.1039/D0RA09499D ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Spec.
477 M. H. Dokoohaki, A. R. Zolghadr, M. H. Ghatee, A. Klein:
"Aqueous Solutions of Binary Ionic Liquids: Insight into Structure, Dynamics, and Interface Properties by Molecular Dynamics Simulations and DFT Methods"
Phys. Chem. Chem. Phys. 2020, 22 (47), 27882–27895.     (DOI 10.1039/D0CP04303F ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, DProf.
476 I. I. Chip J. Smith, D. V. Wagle, N. Bhawawet, S. Gehrke, O. Hollóczki, S. V. Pingali, H. O’Neill, G. A. Baker:
"Combined Small-Angle Neutron Scattering, Diffusion NMR, and Molecular Dynamics Study of a Eutectogel: Illuminating the Dynamical Behavior of Glyceline Confined in Bacterial Cellulose Gels"
J. Phys. Chem. B 2020, 124 (35), 7647–7658.     (DOI 10.1021/acs.jpcb.0c04916 ) ⭳ Bib
Uses TRAVIS for RDF, Voro.
475 S. Pal, R. Roy, S. Paul:
"Potential of a Natural Deep Eutectic Solvent, Glyceline, in the Thermal Stability of the Trp-Cage Mini-Protein"
J. Phys. Chem. B 2020, 124 (35), 7598–7610.     (DOI 10.1021/acs.jpcb.0c03501 ) ⭳ Bib
Uses TRAVIS for SDF.
474 O. Shayestehpour, S. Zahn:
"Molecular Features of Reline and Homologous Deep Eutectic Solvents Contributing to Nonideal Mixing Behavior"
J. Phys. Chem. B 2020, 124 (35), 7586–7597.     (DOI 10.1021/acs.jpcb.0c03091 ) ⭳ Bib
Uses TRAVIS for RDF, NI.
473 U. Kapoor, J. K. Shah:
"Macroscopic Differentiators for Microscopic Structural Nonideality in Binary Ionic Liquid Mixtures"
J. Phys. Chem. B 2020, 124 (36), 7849–7856.     (DOI 10.1021/acs.jpcb.0c03740 ) ⭳ Bib
Uses TRAVIS for SDF.
472 A. Gutiérrez, M. Atilhan, S. Aparicio:
"Behavior of Antibiotics in Natural Deep Eutectic Solvents"
J. Chem. Eng. Data 2020, 65 (9), 4669–4683.     (DOI 10.1021/acs.jced.0c00519 ) ⭳ Bib
Uses TRAVIS for RDF.
471 X. Bing, Z. Wang, F. Wei, J. Gao, D. Xu, L. Zhang, Y. Wang:
"Separation of M-Cresol from Coal Tar Model Oil Using Propylamine-Based Ionic Liquids: Extraction and Interaction Mechanism Exploration"
ACS Omega 2020, 5 (36), 23090–23098.     (DOI 10.1021/acsomega.0c02863 ) ⭳ Bib
Uses TRAVIS for SDF.
470 B. Demir, K.-Y. Chan, D. J. Searles:
"Structural Electrolytes Based on Epoxy Resins and Ionic Liquids: A Molecular-Level Investigation"
Macromolecules 2020, 53 (18), 7635–7649.     (DOI 10.1021/acs.macromol.0c00824 ) ⭳ Bib
Uses TRAVIS for Voro.
469 J. Hunold, J. Eisermann, M. Brehm, D. Hinderberger:
"Characterization of Aqueous Lower-Polarity Solvation Shells around Amphiphilic 2,2,6,6-Tetramethylpiperidine-1-oxyl Radicals in Water"
J. Phys. Chem. B 2020, 124 (39), 8601–8609.     (DOI 10.1021/acs.jpcb.0c04863 ) ⭳ Bib
468 H. Jung, A. Yethiraj:
"Phase Behavior of Poly(Ethylene Oxide) in Room Temperature Ionic Liquids: A Molecular Simulation and Deep Neural Network Study"
J. Phys. Chem. B 2020, 124 (41), 9230–9238.     (DOI 10.1021/acs.jpcb.0c06510 ) ⭳ Bib
Uses TRAVIS for SDF.
467 P. Kathuria, P. Singh, P. Sharma, S. D. Wetmore:
"Replication of the Aristolochic Acid I Adenine Adduct (ALI-N6-A) by a Model Translesion Synthesis Dna Polymerase: Structural Insights on the Induction of Transversion Mutations from Molecular Dynamics Simulations"
Chem. Res. Toxicol. 2020, 33 (10), 2573–2583.     (DOI 10.1021/acs.chemrestox.0c00183 ) ⭳ Bib
466 K. G. Chattaraj, S. Paul:
"Investigation on the Mechanisms of Synchronous Interaction of K3Cit with Melamine and Uric Acid That Avoids the Formation of Large Clusters"
J. Chem. Inf. Model. 2020, 60 (10), 4827–4844.     (DOI 10.1021/acs.jcim.0c00384 ) ⭳ Bib
Uses TRAVIS for SDF.
465 Z. Jamshidi, O. V. Lushchikova, J. M. Bakker, L. Visscher:
"Not Completely Innocent: How Argon Binding Perturbs Cationic Copper Clusters"
J. Phys. Chem. A 2020, 124 (43), 9004–9010.     (DOI 10.1021/acs.jpca.0c07771 ) ⭳ Bib
Uses TRAVIS for Spec.
464 Z. Li, V. G. Ruiz, M. Kanduč, J. Dzubiella:
"Ion-specific Adsorption on Bare Gold (Au) Nanoparticles in Aqueous Solutions: Double-Layer Structure and Surface Potentials"
Langmuir 2020, 36 (45), 13457–13468.     (DOI 10.1021/acs.langmuir.0c02097 ) ⭳ Bib
Uses TRAVIS for SDF.
463 V. A. Koverga, N. Maity, F.-A. Miannay, O. N. Kalugin, A. Juhasz, A. Świątek, K. Polok, T. Takamuku, P. Jedlovszky, A. Idrissi:
"Voronoi Polyhedra As a Tool for the Characterization of Inhomogeneous Distribution in 1-Butyl-3-Methylimidazolium Cation-Based Ionic Liquids"
J. Phys. Chem. B 2020, 124 (46), 10419–10434.     (DOI 10.1021/acs.jpcb.0c07398 ) ⭳ Bib
Uses TRAVIS for RDF, SFac, Voro.
462 M. Busato, A. Melchior, V. Migliorati, A. Colella, I. Persson, G. Mancini, D. Veclani, P. D'Angelo:
"Elusive Coordination of the Ag+ Ion in Aqueous Solution: Evidence for a Linear Structure"
Inorg. Chem. 2020, 59 (23), 17291–17302.     (DOI 10.1021/acs.inorgchem.0c02494 ) ⭳ Bib
Uses TRAVIS for RDF, CDF, SFac.
461 E. Crabb, A. France-Lanord, G. Leverick, R. Stephens, Y. Shao-Horn, J. C. Grossman:
"Importance of Equilibration Method and Sampling for ab initio Molecular Dynamics Simulations of Solvent–Lithium-Salt Systems in Lithium-Oxygen Batteries"
J. Chem. Theory Comput. 2020, 16 (12), 7255–7266.     (DOI 10.1021/acs.jctc.0c00833 ) ⭳ Bib
Uses TRAVIS for Aggr.
460 M. Torkzadeh, M. Moosavi:
"Probing the Effect of Side Alkyl Chain Length on the Structural and Dynamical Micro-Heterogeneities in Dicationic Ionic Liquids"
J. Phys. Chem. B 2020, 124 (50), 11446–11462.     (DOI 10.1021/acs.jpcb.0c07034 ) ⭳ Bib
Uses TRAVIS for SDF, CDF, SFac, Aggr, RDyn, Domain.
459 E. S. Frank, H. Fan, M. Shrestha, S. Riahi, D. J. Tobias, V. H. Grassian:
"Impact of Adsorbed Water on the Interaction of Limonene with Hydroxylated SiO2: Implications of Π-Hydrogen Bonding for Surfaces in Humid Environments"
J. Phys. Chem. A 2020, 124 (50), 10592–10599.     (DOI 10.1021/acs.jpca.0c08600 ) ⭳ Bib
Uses TRAVIS for Power.
458 H. J. Zeng, T. Khuu, S. D. Chambreau, J. A. Boatz, G. L. Vaghjiani, M. A. Johnson:
"Ionic Liquid Clusters Generated from Electrospray Thrusters: Cold Ion Spectroscopic Signatures of Size-Dependent Acid–Base Interactions"
J. Phys. Chem. A 2020, 124 (50), 10507–10516.     (DOI 10.1021/acs.jpca.0c07595 ) ⭳ Bib
Uses TRAVIS for Spec.
457 J. R. Avilés-Moreno, F. Gámez, G. Berden, J. Martens, J. Oomens, B. Martínez-Haya:
"Multipodal Coordination and Mobility of Molecular Cations inside the Macrocycle Valinomycin"
Phys. Chem. Chem. Phys. 2020, 22, 19725–19734.     (DOI 10.1039/D0CP02996C ) ⭳ Bib
Uses TRAVIS for Spec.
456 J. Rajbangshi, S. Banerjee, P. K. Ghorai, R. Biswas:
"Cosolvent Polarity Dependence of Solution Structure in [BMIm] [PF6] + Acetonitrile/1,4-Dioxane/Hexane Binary Mixtures: Insights from Composition Dependent Voronoi Polyhedra Analyses, Iso-Surfaces and Radial Distribution Functions"
J. Mol. Liq. 2020, 317, 113746.     (DOI 10.1016/j.molliq.2020.113746 ) ⭳ Bib
Uses TRAVIS for SDF.
455 W. Meng, Y. Jiang, D. Rothschild, M. Lipke, G. Hall, L. Wang:
"Modeling the Structure and Infrared Spectra of Omega-3 Fatty Acid Esters"
J. Chem. Phys. 2020, 153 (3), 35101.     (DOI 10.1063/5.0015402 ) ⭳ Bib
Uses TRAVIS for SDF.
454 K. Bernardino, Y. Zhang, M. C. C. Ribeiro, E. J. Maginn:
"Effect of Alkyl-Group Flexibility on the Melting Point of Imidazolium-Based Ionic Liquids"
J. Chem. Phys. 2020, 153 (4), 44504.     (DOI 10.1063/5.0015992 ) ⭳ Bib
Uses TRAVIS for RDF.
453 F. Mbaiwa, M. Nyepetsi:
"Molecular Dynamics and Density Functional Theory Studies of Γ-Butyrolactone (GBL) + Ethanol and Γ-Valerolactone (GVL) + Ethanol Liquid Mixtures"
J. Mol. Liq. 2020, 319, 114128.     (DOI 10.1016/j.molliq.2020.114128 ) ⭳ Bib
452 M. Brehm, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, J. Kressler:
"Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions"
Molecules 2020, 25 (15), 3539.     (DOI 10.3390/molecules25153539 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, Sankey.
451 N. Dubouis, A. Serva, R. Berthin, G. Jeanmairet, B. Porcheron, E. Salager, M. Salanne, A. Grimaud:
"Tuning Water Reduction through Controlled Nanoconfinement within an Organic Liquid Matrix"
Nature Catalysis 2020, 3 (8), 656–663.     (DOI 10.1038/s41929-020-0482-5 ) ⭳ Bib
Uses TRAVIS for Domain.
450 S. Borah, P. P. Kumar:
"Hydration Structure of As–III Aqueous Solutions from ab initio Molecular Dynamics Simulations"
J. Mol. Liq. 2020, 318, 114056.     (DOI 10.1016/j.molliq.2020.114056 ) ⭳ Bib
Uses TRAVIS for SDF.
449 I. D. Zakiryanova, D. O. Zakiryanov:
"Ab initio Molecular Dynamics Simulations and Raman Spectra of the YbCl3 - KCl and Yb2O3 - YbCl3 - KCl Ionic Melts"
J. Mol. Liq. 2020, 318, 114054.     (DOI 10.1016/j.molliq.2020.114054 ) ⭳ Bib
Uses TRAVIS for Power.
448 A. Triolo, F. L. Celso, N. V. Plechkova, F. Leonelli, S. Gärtner, D. S. Keeble, O. Russina:
"Structure of Anisole Derivatives by Total Neutron and X-Ray Scattering: Evidences of Weak C H⋯O and C H⋯π Interactions in the Liquid State"
J. Mol. Liq. 2020, 314, 113795.     (DOI 10.1016/j.molliq.2020.113795 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, CDF, SFac.
447 J. Han, M. Zarrabeitia, A. Mariani, Z. Jusys, M. Hekmatfar, H. Zhang, D. Geiger, U. Kaiser, R. J. Behm, A. Varzi, S. Passerini:
"Halide-Free Water-in-Salt Electrolytes for Stable Aqueous Sodium-Ion Batteries"
Nano Energy 2020, 77, 105176.     (DOI 10.1016/j.nanoen.2020.105176 ) ⭳ Bib
446 N. Kumar, P. K. Naik, T. Banerjee:
"Molecular Modeling Insights in the Extraction of Benzene from Hydrocarbon Stream Using Deep Eutectic Solvent"
J. Mol. Liq. 2020, 317, 113909.     (DOI 10.1016/j.molliq.2020.113909 ) ⭳ Bib
445 P. Rezaee, H. R. Naeij:
"A new Approach to Separate Hydrogen from Carbon Dioxide Using Graphdiyne-Like Membrane"
Sci. Rep. 2020, 10, 13549.     (DOI 10.1038/s41598-020-69933-9 ) ⭳ Bib
Uses TRAVIS for RDF.
444 L. Maritsa, A. Bol, S. Aparicio:
"Quasi-Smectic Liquid Crystal Phase of Octane in Contact with 2D MoS2"
Appl. Surf. Sci. 2020, 533, 147386.     (DOI 10.1016/j.apsusc.2020.147386 ) ⭳ Bib
Uses TRAVIS for DProf.
443 S. Borah:
"Hydration Properties of HnPO4n−3 (n = 0−3) from ab initio Molecular Dynamics Simulations"
J. Phys. Chem. B 2020, 124 (26), 5454–5464.     (DOI 10.1021/acs.jpcb.0c01769 ) ⭳ Bib
442 L. Xu, E. I. Izgorodina, M. L. Coote:
"Ordered Solvents and Ionic Liquids Can Be Harnessed for Electrostatic Catalysis"
J. Am. Chem. Soc. 2020, 142 (29), 12826–12833.     (DOI 10.1021/jacs.0c05643 ) ⭳ Bib
Uses TRAVIS for RDF.
441 F. Chen, L. Zhang, Z. Liu, G. Yu:
"Cluster Formation and its Role in the Elimination of Azeotrope of the Acetone–Methanol Mixture by Ionic Liquids"
Ind. Eng. Chem. Res. 2020, 59 (29), 13271–13282.     (DOI 10.1021/acs.iecr.0c01292 ) ⭳ Bib
440 A. Priyadarsini, S. Dasari, B. S. Mallik:
"Thermophysical Properties and Angular Jump Dynamics of Water: A Comparative DFT and DFT-Dispersion-Based Molecular Dynamics Study"
J. Phys. Chem. A 2020, 124 (29), 6039–6049.     (DOI 10.1021/acs.jpca.0c02909 ) ⭳ Bib
439 A. M. Sampaio, L. J. A. Siqueira:
"Ether-Functionalized Sulfonium Ionic Liquid and its Binary Mixtures with Acetonitrile As Electrolyte for Electrochemical Double Layer Capacitors: A Molecular Dynamics Study"
J. Phys. Chem. B 2020, 124 (30), 6679–6689.     (DOI 10.1021/acs.jpcb.0c02643 ) ⭳ Bib
Uses TRAVIS for SDF.
438 S. F. Ayatollahi, M. Bahrami, M. H. Ghatee, T. Ghaed-Sharaf:
"Simulating the Effect of Anion on Spreading of Nanodroplet and the Monolayer Behavior of Quaternary Ammonium-Based Ionic Liquids on Li(100) and Li(110) Metal Facets"
Ind. Eng. Chem. Res. 2020, 59 (37), 16258–16272.     (DOI 10.1021/acs.iecr.0c02442 ) ⭳ Bib
437 T. D. N. Reddy, B. S. Mallik:
"Connecting Correlated and Uncorrelated Transport to Dynamics of Ionic Interactions in Cyclic Ammonium-Based Ionic Liquids"
J. Phys. Chem. B 2020, 124 (31), 6813–6824.     (DOI 10.1021/acs.jpcb.0c00577 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, Aggr, MSD.
436 M. H. Kowsari, S. M. Torabi:
"Molecular Dynamics Insights into the Nanoscale Structural Organization and Local Interaction of Aqueous Solutions of Ionic Liquid 1-Butyl-3-Methylimidazolium Nitrate"
J. Phys. Chem. B 2020, 124 (32), 6972–6985.     (DOI 10.1021/acs.jpcb.0c01803 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, SFac.
435 S. Yadav, A. Chandra:
"Solvation Shell of the Nitrite Ion in Water: An ab initio Molecular Dynamics Study"
J. Phys. Chem. B 2020, 124 (33), 7194–7204.     (DOI 10.1021/acs.jpcb.0c02221 ) ⭳ Bib
Uses TRAVIS for SDF.
434 K.-J. Jeong, J. G. McDaniel, A. Yethiraj:
"A Transferable Polarizable Force Field for Urea Crystals and Aqueous Solutions"
J. Phys. Chem. B 2020, 124 (34), 7475–7483.     (DOI 10.1021/acs.jpcb.0c05814 ) ⭳ Bib
Uses TRAVIS for SDF.
433 V. Alizadeh, F. Malberg, A. A. H. Pádua, B. Kirchner:
"Are there Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from ab initio Molecular Dynamics"
J. Phys. Chem. B 2020, 124 (34), 7433–7443.     (DOI 10.1021/acs.jpcb.0c04844 ) ⭳ Bib
432 N. Paul, P. K. Naik, B. D. Ribeiro, P. S. G. Pattader, I. M. Marrucho, T. Banerjee:
"Molecular Dynamics Insights and Water Stability of Hydrophobic Deep Eutectic Solvents Aided Extraction of Nitenpyram from an Aqueous Environment"
J. Phys. Chem. B 2020, 124 (34), 7405–7420.     (DOI 10.1021/acs.jpcb.0c03647 ) ⭳ Bib
431 G. Saielli:
"Computational NMR Spectroscopy of Ionic Liquids: [C4C1Im]Cl/Water Mixtures"
Molecules 2020, 25 (9), 2085.     (DOI 10.3390/molecules25092085 ) ⭳ Bib
Uses TRAVIS for SDF.
430 S. G. Balasubramani, G. P. Chen, S. Coriani, M. Diedenhofen, M. S. Frank, Y. J. Franzke, F. Furche, R. Grotjahn, M. E. Harding, C. Hättig, A. Hellweg, B. Helmich-Paris, C. Holzer, U. Huniar, M. Kaupp, A. M. Khah, S. K. Khani, T. Müller, F. Mack, B. D. Nguyen, S. M. Parker, E. Perlt, D. Rappoport, K. Reiter, S. Roy, M. Rückert, G. Schmitz, M. Sierka, E. Tapavicza, D. P. Tew, C. van Wüllen, V. K. Voora, F. Weigend, A. Wodyński, J. M. Yu:
"TURBOMOLE: Modular Program Suite for ab initio Quantum-Chemical and Condensed-Matter Simulations"
J. Chem. Phys. 2020, 152 (18), 184107.     (DOI 10.1063/5.0004635 ) ⭳ Bib
429 T. D. Kühne, M. Iannuzzi, M.Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borštnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter:
"CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations"
J. Chem. Phys. 2020, 152 (19), 194103.     (DOI 10.1063/5.0007045 ) ⭳ Bib
428 D. Yalcin, I. D. Welsh, E. L. Matthewman, S. P. Jun, M. Mckeever-Willis, I. Gritcan, T. L. Greaves, C. C. Weber:
"Structural Investigations of Molecular Solutes within Nanostructured Ionic Liquids"
Phys. Chem. Chem. Phys. 2020, 22 (20), 11593–11608.     (DOI 10.1039/D0CP00783H ) ⭳ Bib
Uses TRAVIS for RDF, CDF, Spec.
427 C. Apostolidou:
"Regenerated Hoof Keratin from 1-Ethyl-3-Methylimidazolium Acetate and Insights into Disulfide-Ionic Liquid Interactions from MD Simulation"
ChemistryOpen 2020, 9 (6), 695–702.     (DOI 10.1002/open.202000096 ) ⭳ Bib
426 N. Zec, G. Mangiapia, M. L. Zheludkevich, S. Busch, J.-F. Moulin:
"Revealing the Interfacial Nanostructure of a Deep Eutectic Solvent at a Solid Electrode"
Phys. Chem. Chem. Phys. 2020, 22 (21), 12104–12112.     (DOI 10.1039/C9CP06779E ) ⭳ Bib
Uses TRAVIS for RDF.
425 O. Hollóczki:
"Evidence for Protein Misfolding in the Presence of Nanoplastics"
Int. J. Quantum Chem. 2020, e26372.     (DOI 10.1002/qua.26372 ) ⭳ Bib
Uses TRAVIS for RDF.
424 L. Maritsa, A. Bol, S. Aparicio:
"Densification and Tribofilm Formation in Hydrocarbon Nanofluids Induced by MoS2 Nanotubes"
J. Mol. Liq. 2020, 311, 113291.     (DOI 10.1016/j.molliq.2020.113291 ) ⭳ Bib
423 S. Borah:
"Spatially Resolved Hydration Shells and Dynamics of Different Sulfur Species in Water from First-Principle Molecular Dynamics Simulations"
J. Mol. Liq. 2020, 312, 113387.     (DOI 10.1016/j.molliq.2020.113387 ) ⭳ Bib
Uses TRAVIS for SDF.
422 A. L. Wilson, C. Outeiral, S. E. Dowd, A. J. Doig, P. L. A. Popelier, J. P. Waltho, A. Almond:
"Deconvolution of Conformational Exchange from Raman Spectra of Aqueous RNA Nucleosides"
Commun. Chem 2020, 3 (1), 56.     (DOI 10.1038/s42004-020-0298-x ) ⭳ Bib
Uses TRAVIS for Spec.
421 T. D. N. Reddy, B. S. Mallik:
"Ionic Dynamics of Hydroxylammonium Ionic Liquids: A Classical Molecular Dynamics Simulation Study"
J. Phys. Chem. B 2020, 124 (24), 4960–4974.     (DOI 10.1021/acs.jpcb.0c01388 ) ⭳ Bib
Uses TRAVIS for Aggr.
420 Y. Zhang, D. Poe, L. Heroux, H. Squire, B. W. Doherty, Z. Long, M. Dadmun, B. Gurkan, M. E. Tuckerman, E. J. Maginn:
"Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline"
J. Phys. Chem. B 2020, 124 (25), 5251–5264.     (DOI 10.1021/acs.jpcb.0c04058 ) ⭳ Bib
Uses TRAVIS for RDF, SFac, Aggr.
419 M. Brehm, M. Thomas, S. Gehrke, B. Kirchner:
"TRAVIS—A Free Analyzer for Trajectories from Molecular Simulation"
J. Chem. Phys. 2020, 152 (16), 164105.     (DOI 10.1063/5.0005078 ) ⭳ Bib
Uses TRAVIS for CDF, Aggr, MSD, Domain, Power, Spec, NC, Order, Sankey, CMat.
418 E. A. Crespo, N. Schaeffer, J. A. P. Coutinho, G. Pérez-Sánchez:
"Improved Coarse-Grain Model to Unravel the Phase Behavior of 1-Alkyl-3-Methylimidazolium-Based Ionic Liquids through Molecular Dynamics Simulations"
J. Colloid Interface Sci. 2020, 574, 324–336.     (DOI 10.1016/j.jcis.2020.04.063 ) ⭳ Bib
Uses TRAVIS for SDF.
417 L. Sapir, D. Harries:
"Restructuring a Deep Eutectic Solvent by Water: The Nanostructure of Hydrated Choline Chloride/Urea"
J. Chem. Theory Comput. 2020, 16 (5), 3335–3342.     (DOI 10.1021/acs.jctc.0c00120 ) ⭳ Bib
Uses TRAVIS for SDF.
416 S. Rozas, M. Atilhan, S. Aparicio:
"Insights on (C, BN, Si, Ge, MoS2) Nanotubes in Reline Deep Eutectic Solvent"
J. Phys. Chem. B 2020, 124 (17), 3556–3567.     (DOI 10.1021/acs.jpcb.0c01253 ) ⭳ Bib
415 F. Khorrami, M. H. Kowsari:
"Tracing Local Nanostructure of the Aqueous Solutions of the Biocompatible [Cho][Gly] Ionic Liquid: Importance of Hydrogen Bond Attraction between Like-Charged Ions"
J. Phys. Chem. B 2020, 124 (18), 3770–3783.     (DOI 10.1021/acs.jpcb.0c01796 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, Spec.
414 A. Kumar, A. Cincotti, S. Aparicio:
"A Theoretical Study on Trehalose + Water Mixtures for Dry Preservation Purposes"
Molecules 2020, 25 (6), 1435.     (DOI 10.3390/molecules25061435 ) ⭳ Bib
Uses TRAVIS for CDF.
413 M. Moghaddari, F. Yousefi, S. Aparicio, S. M. Hosseini:
"Thermal Conductivity and Structuring of Multiwalled Carbon Nanotubes Based Nanofluids"
J. Mol. Liq. 2020, 307, 112977.     (DOI 10.1016/j.molliq.2020.112977 ) ⭳ Bib
Uses TRAVIS for RDF, DProf.
412 M. Soleymanibrojeni, H. Shi, F. Liu, E.-H. Han:
"Water in Confinement of Epoxy Layer and Hydroxylated (001) γ-Alumina: An Atomistic Simulation View"
J. Mol. Liq. 2020, 307, 112976.     (DOI 10.1016/j.molliq.2020.112976 ) ⭳ Bib
Uses TRAVIS for SDF.
411 G. M. Tow, E. J. Maginn:
"Fully Atomistic Molecular Dynamics Simulations of Hydroxyl-Terminated Polybutadiene with Insights into Hydroxyl Aggregation"
Macromolecules 2020, 53 (7), 2594–2605.     (DOI 10.1021/acs.macromol.9b02632 ) ⭳ Bib
Uses TRAVIS for SFac.
410 L. Zhang, X. Bing, Z. Cui, J. A. Labarta, D. Xu, J. Gao, S. Zhou, Y. Wang:
"Multiscale Exploration and Experimental Insights into Separating Neutral Heterocyclic Nitrogen Compounds Using [EMIm][NO3] as an Extractant"
ACS Sustain. Chem. Eng. 2020, 8 (14), 5662–5673.     (DOI 10.1021/acssuschemeng.0c00304 ) ⭳ Bib
Uses TRAVIS for SDF.
409 B. C. Wood, T. W. Heo, S. Kang, L. F. Wan, S. Li:
"Beyond Idealized Models of Nanoscale Metal Hydrides for Hydrogen Storage"
Ind. Eng. Chem. Res. 2020, 59 (13), 5786–5796.     (DOI 10.1021/acs.iecr.9b06617 ) ⭳ Bib
Uses TRAVIS for Power.
408 U. Kapoor, A. Jayaraman:
"Self-Assembly of Allomelanin Dimers and the Impact of Poly(Ethylene Glycol) on the Assembly: A Molecular Dynamics Simulation Study"
J. Phys. Chem. B 2020, 124 (13), 2702–2714.     (DOI 10.1021/acs.jpcb.0c00226 ) ⭳ Bib
Uses TRAVIS for Voro, Domain.
407 S. Pal, S. Paul:
"Understanding the Role of Reline, a Natural DES, on Temperature-Induced Conformational Changes of C-kit G-Quadruplex DNA: A Molecular Dynamics Study"
J. Phys. Chem. B 2020, 124 (15), 3123–3136.     (DOI 10.1021/acs.jpcb.0c00644 ) ⭳ Bib
406 C. Dreßler, D. Sebastiani:
"Effect of Anion Reorientation on Proton Mobility in the Solid Acids Family CsHyXO4 (X = S, P, Se, y = 1, 2) from ab initio Molecular Dynamics Simulations"
Phys. Chem. Chem. Phys. 2020, 22, 10738–10752.     (DOI 10.1039/C9CP06473G ) ⭳ Bib
Uses TRAVIS for RDF, CDF, Aggr, MSD, RDyn.
405 J. Blasius, R. Elfgen, O. Hollóczki, B. Kirchner:
"Glucose in Dry and Moist Ionic Liquid: Vibrational Circular Dichroism, IR, and Possible Mechanisms"
Phys. Chem. Chem. Phys. 2020, 22, 10726–10737.     (DOI 10.1039/C9CP06798A ) ⭳ Bib
Uses TRAVIS for RDF, NI, Spec.
404 E. S. C. Ferreira, I. V. Voroshylova, N. M. Figueiredo, C. M. Pereira, M. N. D. S. Cordeiro:
"Computational and Experimental Study of Propeline: A Choline Chloride Based Deep Eutectic Solvent"
J. Mol. Liq. 2020, 298, 111978.     (DOI 10.1016/j.molliq.2019.111978 ) ⭳ Bib
Uses TRAVIS for SDF.
403 M. M. Alavianmehr, R. Ahmadi, N. Aguilar, M. El-Shaikh, S. M. Hosseini, S. Aparicio:
"Thermophysical and Molecular Modelling Insights into Glycerol + Alcohol Liquid Mixtures"
J. Mol. Liq. 2020, 297, 111811.     (DOI 10.1016/j.molliq.2019.111811 ) ⭳ Bib
402 A. S. Tot, Č. Podlipnik, M. Bešter-Rogač, S. B. Gadžurić, M. B. Vraneš:
"Influence of Oxygen Functionalization on Physico-Chemical Properties of Imidazolium Based Ionic Liquids – Experimental and Computational Study"
Arabian J. Chem. 2020, 13 (1), 1598–1611.     (DOI 10.1016/j.arabjc.2017.12.011 ) ⭳ Bib
Uses TRAVIS for SDF.
401 O. Hollóczki, S. Gehrke:
"Can Nanoplastics Alter Cell Membranes?"
ChemPhysChem 2020, 21 (1), 9–12.     (DOI 10.1002/cphc.201900481 ) ⭳ Bib
Uses TRAVIS for RDF, Voro, Domain.
400 K. Bernardino, K. Goloviznina, M. C. Gomes, A. A. H. Pádua, M. C. C. Ribeiro:
"Ion Pair Free Energy Surface as a Probe of Ionic Liquid Structure"
J. Chem. Phys. 2020, 152 (1), 14103.     (DOI 10.1063/1.5128693 ) ⭳ Bib
399 T. D. N. Reddy, B. S. Mallik:
"Nanostructure Domains, Voids, and Low-Frequency Spectra in Binary Mixtures of N,N-Dimethylacetamide and Ionic Liquids with Varying Cationic Size"
RSC Adv. 2020, 10 (3), 1811–1827.     (DOI 10.1039/C9RA09041J ) ⭳ Bib
Uses TRAVIS for SDF, CDF, Aggr, Domain.
398 M. H. Dokoohaki, A. R. Zolghadr, A. Klein:
"Impact of the Chemical Structure on the Distribution of Neuroprotective N-Alkyl-9H-carbazoles at Octanol/Water Interfaces"
New J. Chem. 2020, 44 (4), 1211–1220.     (DOI 10.1039/C9NJ04251B ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, DProf.
397 A. Gutiérrez, M. M. Alavianmehr, S. M. Hosseini, R. Ahmadi, S. Aparicio:
"Theoretical Study of Hydrogen Bonding in Complex Alcohol Liquid Mixtures"
J. Mol. Liq. 2020, 300, 112331.     (DOI 10.1016/j.molliq.2019.112331 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, SFac.
396 H. N. Dilip, D. Chakraborty:
"Effect of Cosolvents in the Preferential Binding Affinity of Water in Aqueous Solutions of Amino Acids and Amides"
J. Mol. Liq. 2020, 300, 112375.     (DOI 10.1016/j.molliq.2019.112375 ) ⭳ Bib
Uses TRAVIS for SDF.
395 C. Velez, B. Doherty, O. Acevedo:
"Accurate Diels-Alder Energies and Endo Selectivity in Ionic Liquids Using the OPLS-VSIL Force Field"
Int. J. Mol. Sci. 2020, 21 (4), 1190.     (DOI 10.3390/ijms21041190 ) ⭳ Bib
394 T. D. N. Reddy, B. S. Mallik:
"Hydration Behavior of Protic Ionic Pair of Methyl Ammonium Formate: A Comparative Molecular Dynamics Simulation Study with Their Conjugate Neutral Forms"
Comput. Theor. Chem. 2020, 1172, 112663.     (DOI 10.1016/j.comptc.2019.112663 ) ⭳ Bib
393 A. Biswas, B. S. Mallik:
"Distinctive Behavior and Two-Dimensional Vibrational Dynamics of Water Molecules inside Glycine Solvation Shell"
RSC Adv. 2020, 10 (11), 6658–6670.     (DOI 10.1039/C9RA10521B ) ⭳ Bib
392 T. D. N. Reddy, B. S. Mallik:
"Heterogeneity in the Microstructure and Dynamics of Tetraalkylammonium Hydroxide Ionic Liquids: Insight from Classical Molecular Dynamics Simulations and Voronoi Tessellation Analysis"
Phys. Chem. Chem. Phys. 2020, 22 (6), 3466–3480.     (DOI 10.1039/C9CP06796E ) ⭳ Bib
Uses TRAVIS for SDF, CDF, Voro, Domain.
391 L. K. Scarbath-Evers, R. Hammer, D. Golze, M. Brehm, D. Sebastiani, W. Widdra:
"From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth"
Nanoscale 2020, 12 (6), 3834–3845.     (DOI 10.1039/C9NR06592J ) ⭳ Bib
390 M. T. Ruggiero:
"Invited Review: Modern Methods for Accurately Simulating the Terahertz Spectra of Solids"
J. Infrared Millim. Terahertz Waves 2020, 41, 491–528.     (DOI 10.1007/s10762-019-00648-3 ) ⭳ Bib
389 J. L. Trenzado, S. Rozas, R. Alcalde, M. Atilhan, S. Aparicio:
"Intermolecular Forces in Pyrrolidones + 1,2-Alkanediol Liquid Mixtures"
J. Mol. Liq. 2020, 302, 112539.     (DOI 10.1016/j.molliq.2020.112539 ) ⭳ Bib
388 A. Biswas, B. S. Mallik:
"Structure and Stretching Dynamics of Water Molecules around an Amphiphilic Amide from FPMD Simulations: A Case Study of N,N-Dimethylformamide"
J. Mol. Liq. 2020, 302, 112524.     (DOI 10.1016/j.molliq.2020.112524 ) ⭳ Bib
387 T. R. Kartha, B. S. Mallik:
"Revisiting LiClO4 as an Electrolyte for Li-Ion Battery: Effect of Aggregation Behavior on Ion-Pairing Dynamics and Conductance"
J. Mol. Liq. 2020, 302, 112536.     (DOI 10.1016/j.molliq.2020.112536 ) ⭳ Bib
Uses TRAVIS for SDF.
386 D. O. Zakiryanov, I. D. Zakiryanova, N. K. Tkachev:
"Study of Local Structure and Ion Dynamics in GdCl3 - Gd2O3 and KCl - GdCl3 - Gd2O3 Melts: In situ Raman Spectroscopy and ab initio Molecular Dynamics"
J. Mol. Liq. 2020, 301, 112396.     (DOI 10.1016/j.molliq.2019.112396 ) ⭳ Bib
Uses TRAVIS for RDF, Power.
385 S. Biswas, B. S. Mallik:
"Aqueous Hydroxyl Group as the Vibrational Probe to Access the Hydrophobicity of Amide Derivatives"
J. Mol. Liq. 2020, 301, 112395.     (DOI 10.1016/j.molliq.2019.112395 ) ⭳ Bib
384 J. Zubeltzu, E. Formoso, E. Rezabal:
"Lignin Solvation by Ionic Liquids: The Role of Cation"
J. Mol. Liq. 2020, 303, 112588.     (DOI 10.1016/j.molliq.2020.112588 ) ⭳ Bib
Uses TRAVIS for RDF.
383 S. Papović, M. B. Vraneš, A. S. Tot, I. Szilágyi, B. Katana, K. Alenezi, S. B. Gadžurić:
"Physicochemical Investigations of a Binary Mixture Containing Ionic Liquid 1-Butyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)imide and Diethyl Carbonate"
J. Chem. Eng. Data 2020, 65 (1), 68–80.     (DOI 10.1021/acs.jced.9b00738 ) ⭳ Bib
Uses TRAVIS for RDF.
382 A. France-Lanord, Y. Wang, T. Xie, J. A. Johnson, Y. Shao-Horn, J. C. Grossman:
"Effect of Chemical Variations in the Structure of Poly(ethylene Oxide)-Based Polymers on Lithium Transport in Concentrated Electrolytes"
Chem. Mater. 2020, 32 (1), 121–126.     (DOI 10.1021/acs.chemmater.9b02645 ) ⭳ Bib
Uses TRAVIS for Aggr.
381 M. A. A. Rocha, D. Kerlé, J. Kiefer, W. Schröer, B. Rathke:
"Liquid–Liquid Phase Behavior of Solutions of 1,3-Diethylimidazolium Bis((trifluoromethyl)sulfonyl)amide in N-Alkyl Alcohols"
J. Chem. Eng. Data 2020, 65 (3), 1345–1357.     (DOI 10.1021/acs.jced.9b00800 ) ⭳ Bib
Uses TRAVIS for SDF.
380 H. Hoshina, T. Kanemura, M. T. Ruggiero:
"Exploring the Dynamics of Bound Water in Nylon Polymers with Terahertz Spectroscopy"
J. Phys. Chem. B 2020, 124 (2), 422–429.     (DOI 10.1021/acs.jpcb.9b10058 ) ⭳ Bib
Uses TRAVIS for Spec.
379 R. Paul, S. Paul:
"Computational Study of Encapsulation of Polyaromatic Hydrocarbons by Endo-Functionalized Receptors in Nonpolar Medium"
J. Chem. Inf. Model. 2020, 60 (1), 212–225.     (DOI 10.1021/acs.jcim.9b00799 ) ⭳ Bib
Uses TRAVIS for SDF.
378 G. I. Olgenblum, L. Sapir, D. Harries:
"Properties of Aqueous Trehalose Mixtures: Glass Transition and Hydrogen Bonding"
J. Chem. Theory Comput. 2020, 16 (2), 1249–1262.     (DOI 10.1021/acs.jctc.9b01071 ) ⭳ Bib
Uses TRAVIS for SDF.
377 L. G. Celia-Silva, P. B. Vilela, P. Morgado, E. F. Lucas, L. F. G. Martins, E. J. M. Filipe:
"Preaggregation of Asphaltenes in the Presence of Natural Polymers by Molecular Dynamics Simulation"
Energy Fuels 2020, 34 (2), 1581–1591.     (DOI 10.1021/acs.energyfuels.9b03703 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, Domain.
376 J. G. Neumann, H. Stassen:
"Anion Effect on Gas Absorption in Imidazolium-Based Ionic Liquids"
J. Chem. Inf. Model. 2020, 60 (2), 661–666.     (DOI 10.1021/acs.jcim.9b00885 ) ⭳ Bib
Uses TRAVIS for SDF.
375 K. G. Chattaraj, R. Paul, S. Paul:
"Switching of Self-Assembly to Solvent-Assisted Assembly of Molecular Motor: Unveiling the Mechanisms of Dynamic Control on Solvent Exchange"
Langmuir 2020, 36 (7), 1773–1792.     (DOI 10.1021/acs.langmuir.9b03718 ) ⭳ Bib
Uses TRAVIS for SDF.
374 A. Triolo, F. Lo Celso, O. Russina:
"Structural Features of β-Cyclodextrin Solvation in the Deep Eutectic Solvent, Reline"
J. Phys. Chem. B 2020, 124 (13), 2652–2660.     (DOI 10.1021/acs.jpcb.0c00876 ) ⭳ Bib
373 A. Gutiérrez, M. Atilhan, S. Aparicio:
"Theoretical Study on Deep Eutectic Solvents As Vehicles for the Delivery of Anesthetics"
J. Phys. Chem. B 2020, 124 (9), 1794–1805.     (DOI 10.1021/acs.jpcb.9b11756 ) ⭳ Bib

— 2019 —

372 D. S. Dudariev, K. O. Logacheva, Y. V. Kolesnik, O. N. Kalugin:
"Interparticle interactions and dynamics in BmimBF4 and LiBF4 solutions in propylene carbonate: MD simulation"
V. N. Karazin Kharkiv National University Bulletin. Chemical Series 2019, 33, 54–64.     (DOI 10.26565/2220-637X-2019-33-04 ) ⭳ Bib
Uses TRAVIS for RDF, NI.
371 S. Pal, S. Paul:
"Conformational Deviation of Thrombin Binding G-Quadruplex Aptamer (TBA) in Presence of Divalent Cation Sr2+: A Classical Molecular Dynamics Simulation Study"
Int. J. Biol. Macromol. 2019, 121, 350–363.     (DOI 10.1016/j.ijbiomac.2018.09.102 ) ⭳ Bib
Uses TRAVIS for SDF.
370 M. M. Ristić, M. Petković, B. Milovanović, J. Belić, M. Etinski:
"New Hybrid Cluster-Continuum Model for pKa Values Calculations: Case Study of Neurotransmitters’ Amino Group Acidity"
Chem. Phys. 2019, 516, 55–62.     (DOI 10.1016/j.chemphys.2018.08.022 ) ⭳ Bib
Uses TRAVIS for RDF.
369 L. M. Lawson Daku:
"Spin-State Dependence of the Structural and Vibrational Properties of Solvated Iron(II) Polypyridyl Complexes from AIMD Simulations: II. Aqueous [Fe(TPy)2]Cl2"
Phys. Chem. Chem. Phys. 2019, 21 (2), 650–661.     (DOI 10.1039/C8CP06671J ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Spec.
368 T. Giovannini, M. Macchiagodena, M. Ambrosetti, A. Puglisi, P. Lafiosca, G. L. Gerfo, F. Egidi, C. Cappelli:
"Simulating Vertical Excitation Energies of Solvated Dyes: From Continuum to Polarizable Discrete Modeling"
Int. J. Quantum Chem. 2019, 119 (1), e25684.     (DOI 10.1002/qua.25684 ) ⭳ Bib
Uses TRAVIS for RDF.
367 S. Ebrahimi, M. H. Kowsari:
"Fine Probing the Effect of Replacing [PF6]− with [PF3(C2F5)3] − On the Local Structure and Nanoscale Organization of [BMIm]+ -based Ionic Liquids Using MD Simulation"
Phys. Chem. Chem. Phys. 2019, 21 (6), 3195–3210.     (DOI 10.1039/C8CP07829G ) ⭳ Bib
366 K. G. Chattaraj, S. Paul:
"How Does Temperature Modulate the Structural Properties of Aggregated Melamine in Aqueous Solution—An Answer from Classical Molecular Dynamics Simulation"
J. Chem. Phys. 2019, 150 (6), 64501.     (DOI 10.1063/1.5066388 ) ⭳ Bib
Uses TRAVIS for SDF, Aggr.
365 D. Abdullin, N. Fleck, C. Klein, P. Brehm, S. Spicher, A. Lützen, S. Grimme, O. Schiemann:
"Synthesis of µ2-Oxo-Bridged Iron(III) Tetraphenylporphyrin-Spacer-Nitroxide Dimers and their Structural and Dynamics Characterization by Using EPR and MD Simulations"
Chem. Eur. J 2019, 25 (10), 2586–2596.     (DOI 10.1002/chem.201805016 ) ⭳ Bib
364 P. Ray, R. Elfgen, B. Kirchner:
"Cation Influence on Heterocyclic Ammonium Ionic Liquids: A Molecular Dynamics Study"
Phys. Chem. Chem. Phys. 2019, 21 (8), 4472–4486.     (DOI 10.1039/C8CP07683A ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, CDF, Domain.
363 M. Shafiei, M. von Domaros, D. Bratko, A. Luzar:
"Anisotropic Structure and Dynamics of Water under Static Electric Fields"
J. Chem. Phys. 2019, 150 (7), 74505.     (DOI 10.1063/1.5079393 ) ⭳ Bib
Uses TRAVIS for SDF.
362 S. Gehrke, R. Macchieraldo, B. Kirchner:
"Understanding the Fluidity of Condensed Phase Systems in Terms of Voids—Novel Algorithm, Implementation and Application"
Phys. Chem. Chem. Phys. 2019, 21 (9), 4988–4997.     (DOI 10.1039/C8CP07120A ) ⭳ Bib
Uses TRAVIS for RDF, Aggr, Voro.
361 S. Shokri, O. Naderi, K. Moradi, R. Sadeghi, S. Ebrahimi:
"A Combined Molecular Dynamic Simulation and Experimental Study of Thermo-Physical Properties of the New Synthesized Amino Acid-Based Ionic Liquids"
J. Mol. Liq. 2019, 277, 290–301.     (DOI 10.1016/j.molliq.2018.12.094 ) ⭳ Bib
360 K. Butsch, A. Sandleben, M. H. Dokoohaki, A. R. Zolghadr, A. Klein:
"Pyridine-2,6-dicarboxylic Acid Esters (pydicR2) As O,N,O-Pincer Ligands in CuII Complexes"
Inorganics 2019, 7 (4), 53.     (DOI 10.3390/inorganics7040053 ) ⭳ Bib
Uses TRAVIS for CDF.
359 R. Stefanovic, G. B. Webber, A. J. Page:
"Polymer Solvation in Choline Chloride Deep Eutectic Solvents Modulated by the Hydrogen Bond Donor"
J. Mol. Liq. 2019, 279, 584–593.     (DOI 10.1016/j.molliq.2019.02.004 ) ⭳ Bib
Uses TRAVIS for RDF, NI.
358 M. Fakhraee:
"Amino Acid Ionic Liquids Based on Imidazolium-Hydroxyl Functionalized Cation: New Insight from Molecular Dynamics Simulations"
J. Mol. Liq. 2019, 279, 51–62.     (DOI 10.1016/j.molliq.2019.01.109 ) ⭳ Bib
Uses TRAVIS for SDF.
357 F. G. A. Estrada, J. M. C. Marques, A. J. M. Valente:
"Molecular Dynamics Insights for Screening the Ability of Polymers to Remove Pesticides from Water"
ChemistryOpen 2019, 8 (4), 438–446.     (DOI 10.1002/open.201800293 ) ⭳ Bib
356 N. Schaeffer, G. Pérez-Sánchez, H. Passos, J. R. B. Gomes, N. Papaiconomou, J. A. P. Coutinho:
"Mechanisms of Phase Separation in Temperature-Responsive Acidic Aqueous Biphasic Systems"
Phys. Chem. Chem. Phys. 2019, 21 (14), 7462–7473.     (DOI 10.1039/C8CP07750A ) ⭳ Bib
Uses TRAVIS for SDF.
355 G. Cassone, H. Kruse, J. Sponer:
"Interactions between Cyclic Nucleotides and Common Cations: An ab initio Molecular Dynamics Study"
Phys. Chem. Chem. Phys. 2019, 21 (15), 8121–8132.     (DOI 10.1039/C8CP07492E ) ⭳ Bib
354 K. G. Vishnu, A. Strachan:
"Investigation of Structural Ordering in Network Forming Ionic Liquids: A Molecular Dynamics Study"
J. Chem. Phys. 2019, 150 (14), 144904.     (DOI 10.1063/1.5082186 ) ⭳ Bib
Uses TRAVIS for SDF, SFac.
353 D. Corinti, A. Maccelli, B. Chiavarino, P. Maitre, D. Scuderi, E. Bodo, S. Fornarini, M. E. Crestoni:
"Vibrational Signatures of Curcumin’s Chelation in Copper(II) Complexes: An Appraisal by IRMPD Spectroscopy"
J. Chem. Phys. 2019, 150 (16), 165101.     (DOI 10.1063/1.5086666 ) ⭳ Bib
352 D. O. Zakiryanov, N. K. Tkachev:
"Local Structure and Vibrational Properties of Molten Lead Halides PbX2 (X = Cl, Br, I) from ab initio Molecular Dynamics"
Comput. Theor. Chem. 2019, 1156, 20–24.     (DOI 10.1016/j.comptc.2019.03.029 ) ⭳ Bib
Uses TRAVIS for Power.
351 F. Lo Celso, G. B. Appetecchi, E. Simonetti, M. Zhao, E. W. Castner, U. Keiderling, L. Gontrani, A. Triolo, O. Russina:
"Microscopic Structural and Dynamic Features in Triphilic Room Temperature Ionic Liquids"
Front. Chem. 2019, 7, 285.     (DOI 10.3389/fchem.2019.00285 ) ⭳ Bib
350 J. Sánchez-Badillo, M. Gallo, R. A. Guirado-López, J. López-Lemus:
"Thermodynamic, Structural and Dynamic Properties of Ionic Liquids [C4MIm][CF3COO], [C4MIm][Br] in the Condensed Phase, Using Molecular Simulations"
RSC Adv. 2019, 9 (24), 13677–13695.     (DOI 10.1039/C9RA02058F ) ⭳ Bib
349 A. Gutiérrez, S. Aparicio, M. Atilhan:
"Design of Arginine-Based Therapeutic Deep Eutectic Solvents as Drug Solubilization Vehicles for Active Pharmaceutical Ingredients"
Phys. Chem. Chem. Phys. 2019, 21 (20), 10621–10634.     (DOI 10.1039/C9CP01408J ) ⭳ Bib
348 F. Ramondo, L. Gontrani, M. Campetella:
"Coupled Hydroxyl and Ether Functionalisation in EAN Derivatives: The Effect of Hydrogen Bond Donor/Acceptor Groups on the Structural Heterogeneity Studied with X-Ray Diffractions and Fixed Charge/Polarizable Simulations"
Phys. Chem. Chem. Phys. 2019, 21 (21), 11464–11475.     (DOI 10.1039/C9CP00571D ) ⭳ Bib
347 M. B. Vraneš, S. Papović, A. Idrissi, N. Zec, T. Panaget, J. Ajduković, S. B. Gadžurić:
"New Methylpyridinium Ionic Liquids – Influence of the Position of –CH3 Group on Physicochemical and Structural Properties"
J. Mol. Liq. 2019, 283, 208–220.     (DOI 10.1016/j.molliq.2019.03.075 ) ⭳ Bib
346 M. E. D. Pietro, T. Margola, G. Celebre, G. D. Luca, G. Saielli:
"A Combined LX-NMR and Molecular Dynamics Investigation of the Bulk and Local Structure of Ionic Liquid Crystals"
Soft Matter 2019, 15 (22), 4486–4497.     (DOI 10.1039/C9SM00612E ) ⭳ Bib
Uses TRAVIS for SDF.
345 A. J. Silveira, S. Pereda, F. W. Tavares, C. R. A. Abreu:
"A Molecular Dynamics Study of the Solvation of Carbon Dioxide and Other Compounds in the Ionic Liquids [EMIm][B(CN)4] and [EMIm][NTf2]"
Fluid Phase Equilib. 2019, 491, 1–11.     (DOI 10.1016/j.fluid.2019.03.007 ) ⭳ Bib
344 D. W. Shin, N. L. Mai, S.-W. Bae, Y.-M. Koo:
"Enhanced Lipase-Catalyzed Synthesis of Sugar Fatty Acid Esters Using Supersaturated Sugar Solution in Ionic Liquids"
Enzyme Microb. Technol. 2019, 126, 18–23.     (DOI 10.1016/j.enzmictec.2019.03.004 ) ⭳ Bib
Uses TRAVIS for SDF.
343 I. Petrović, B. Milovanović, M. Etinski, M. Petković:
"Theoretical Scrutinization of Nine Benzoic Acid Dimers: Stability and Energy Decomposition Analysis"
Int. J. Quantum Chem. 2019, 119 (13), e25918.     (DOI 10.1002/qua.25918 ) ⭳ Bib
342 V. Alizadeh, D. Geller, F. Malberg, P. B. Sánchez, A. A. H. Pádua, B. Kirchner:
"Strong Microheterogeneity in Novel Deep Eutectic Solvents"
ChemPhysChem 2019, 20 (14), 1786–1792.     (DOI 10.1002/cphc.201900307 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, CDF, Domain.
341 A. Puglisi, T. Giovannini, L. Antonov, C. Cappelli:
"Interplay between Conformational and Solvent Effects in UV-Visible Absorption Spectra: Curcumin Tautomers as a Case Study"
Phys. Chem. Chem. Phys. 2019, 21 (28), 15504–15514.     (DOI 10.1039/C9CP00907H ) ⭳ Bib
340 V. A. Koverga, I. V. Voroshylova, Y. Smortsova, F.-A. Miannay, M. N. D. S. Cordeiro, A. Idrissi, O. N. Kalugin:
"Local Structure and Hydrogen Bonding in Liquid Γ-Butyrolactone and Propylene Carbonate: A Molecular Dynamics Simulation"
J. Mol. Liq. 2019, 287, 110912.     (DOI 10.1016/j.molliq.2019.110912 ) ⭳ Bib
339 M. E. Bychkov, Y. V. Petrushevich, A. N. Starostin:
"Analysis of Methods of Investigation of the Vibration–Rotation Spectrum of Monomers and Dimers of Sulphur Hexafluoride Isotopes"
J. Exp. Theor. Phys. 2019, 129 (2), 210–216.     (DOI 10.1134/S1063776119070057 ) ⭳ Bib
Uses TRAVIS for Power.
338 B. Milovanović, J. Ilić, I. M. Stanković, M. Popara, M. Petković, M. Etinski:
"A Simulation of Free Radicals Induced Oxidation of Dopamine in Aqueous Solution"
Chem. Phys. 2019, 524, 26–30.     (DOI 10.1016/j.chemphys.2019.05.001 ) ⭳ Bib
337 K. G. Chattaraj, S. Paul:
"Underlying Mechanistic Insights into the Structural Properties of Melamine and Uric Acid Complexes with Compositional Variation under Ambient Conditions"
J. Chem. Phys. 2019, 151 (5), 54503.     (DOI 10.1063/1.5094220 ) ⭳ Bib
Uses TRAVIS for SDF.
336 C. Apostolidou:
"OH Radical in Water from ab initio Molecular Dynamics Simulation Employing Hybrid Functionals"
J. Chem. Phys. 2019, 151 (6), 64111.     (DOI 10.1063/1.5107479 ) ⭳ Bib
Uses TRAVIS for RDF, CDF, Aggr.
335 M. Zhao, B. Wu, S. I. Lall-Ramnarine, J. D. Ramdihal, K. A. Papacostas, E. D. Fernandez, R. A. Sumner, C. J. Margulis, J. F. Wishart, E. W. Castner:
"Structural Analysis of Ionic Liquids with Symmetric and Asymmetric Fluorinated Anions"
J. Chem. Phys. 2019, 151 (7), 74504.     (DOI 10.1063/1.5111643 ) ⭳ Bib
Uses TRAVIS for SDF.
334 T. Stettner, S. Gehrke, P. Ray, B. Kirchner, A. Balducci:
"Water in Protic Ionic Liquids: Properties and Use of a New Class of Electrolytes for Energy‐Storage Devices"
ChemSusChem 2019, 12 (16), 3827–3836.     (DOI 10.1002/cssc.201901283 ) ⭳ Bib
Uses TRAVIS for CDF, Domain.
333 Q. Parker, R. G. Bell, N. H. de Leeuw:
"Structural and Dynamical Properties of Ionic Liquids: A Molecular Dynamics Study Employing Dlpoly 4"
Mol. Simul. 2019, 1–9.     (DOI 10.1080/08927022.2019.1651931 ) ⭳ Bib
332 F. Lo Celso, G. B. Appetecchi, E. Simonetti, U. Keiderling, L. Gontrani, A. Triolo, O. Russina:
"Mesoscopic Structural Organization in Fluorinated Pyrrolidinium-Based Room Temperature Ionic Liquids"
J. Mol. Liq. 2019, 289, 111110.     (DOI 10.1016/j.molliq.2019.111110 ) ⭳ Bib
331 O. W. Kgagodi, F. Mbaiwa:
"Investigation of Alcohol Conformer Distribution and Hydrogen Bonding in (2,2′-Difurylmethane + n-Propanol or n-Butanol) Binary Mixtures Using Molecular Dynamics Simulations"
Chemistry Africa 2019, 2 (3), 455–461.     (DOI 10.1007/s42250-019-00057-y ) ⭳ Bib
330 P. Kraus, H. T. Alznauer, I. Frank:
"Modelling Vibrational Dissociation of [H2–HCO]+"
ChemistrySelect 2019, 4 (33), 9794–9801.     (DOI 10.1002/slct.201902216 ) ⭳ Bib
Uses TRAVIS for Power.
329 D. O. Abranches, N. Schaeffer, L. P. Silva, M. A. R. Martins, S. P. Pinho, J. A. P. Coutinho:
"The Role of Charge Transfer in the Formation of Type I Deep Eutectic Solvent-Analogous Ionic Liquid Mixtures"
Molecules 2019, 24 (20), 3687.     (DOI 10.3390/molecules24203687 ) ⭳ Bib
Uses TRAVIS for SDF, Domain.
328 H. Goel, Z. W. Windom, A. A. Jackson, N. Rai:
"CO2 Sorption in Triethyl(butyl)phosphonium 2-Cyanopyrrolide Ionic Liquid via First Principles Simulations"
J. Mol. Liq. 2019, 292, 111323.     (DOI 10.1016/j.molliq.2019.111323 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, MSD, Spec.
327 B. Dutta, J. Chowdhury:
"Existence of Dimeric Hydroxylamine-O-Sulfonic Acid: Experimental Observations Aided by ab initio, DFT, Car-Parrinello and Born – Oppenheimer on the Fly Dynamics"
Chem. Phys. Lett. 2019, 732, 136645.     (DOI 10.1016/j.cplett.2019.136645 ) ⭳ Bib
Uses TRAVIS for Spec.
326 R. E. Duke, G. A. Cisneros:
"Ewald-Based Methods for Gaussian Integral Evaluation: Application to a New Parameterization of GEM*"
J. Mol. Model. 2019, 25 (10), 307.     (DOI 10.1007/s00894-019-4194-1 ) ⭳ Bib
325 G. Cassone, J. Sponer, S. Trusso, F. Saija:
"Ab initio Spectroscopy of Water under Electric Fields"
Phys. Chem. Chem. Phys. 2019, 21 (38), 21205–21212.     (DOI 10.1039/C9CP03101D ) ⭳ Bib
Uses TRAVIS for Spec.
324 P. P. Fehér, A. Stirling:
"Assessment of Reactivities with Explicit and Implicit Solvent Models: QM/MM and Gas-Phase Evaluation of Three Different Ag-Catalysed Furan Ring Formation Routes"
New J. Chem. 2019, 43 (39), 15706–15713.     (DOI 10.1039/C9NJ04003J ) ⭳ Bib
323 V. K. Yadav, H. Chakraborty, M. L. Klein, U. V. Waghmare, C. N. R. Rao:
"Defect-Enriched Tunability of Electronic and Charge-Carrier Transport Characteristics of 2D Borocarbonitride (BCN) Monolayers from ab initio Calculations"
Nanoscale 2019, 11 (41), 19398–19407.     (DOI 10.1039/C9NR04096J ) ⭳ Bib
Uses TRAVIS for Spec.
322 A. Mariani, M. Bonomo, S. Passerini:
"Statistic-Driven Proton Transfer Affecting Nanoscopic Organization in an Ethylammonium Nitrate Ionic Liquid and 1,4-Diaminobutane Binary Mixture: A Steamy Pizza Model"
Symmetry 2019, 11 (11), 1425.     (DOI 10.3390/sym11111425 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, SFac.
321 J. L. Trenzado, A. Gutiérrez, R. Alcalde, M. Atilhan, S. Aparicio:
"Insights on [BMIm][BF4] and [BMIm][PF6] Ionic Liquids and Their Binary Mixtures with Acetone and Acetonitrile"
J. Mol. Liq. 2019, 294, 111632.     (DOI 10.1016/j.molliq.2019.111632 ) ⭳ Bib
320 N. M. Figueiredo, I. V. Voroshylova, V. A. Koverga, E. S. C. Ferreira, M. N. D. S. Cordeiro:
"Influence of Alcohols on the Inter-Ion Interactions in Ionic Liquids: A Molecular Dynamics Study"
J. Mol. Liq. 2019, 294, 111538.     (DOI 10.1016/j.molliq.2019.111538 ) ⭳ Bib
319 S. Paul, S. Paul:
"The Conformational Stability of Terminal Helices of λ-Repressor Protein in Aqueous Dodine and Choline-O-Sulfate Solutions"
Int. J. Biol. Macromol. 2019, 154, 1332–1346.     (DOI 10.1016/j.ijbiomac.2019.11.013 ) ⭳ Bib
Uses TRAVIS for SDF.
318 C. Hölzl, P. Kibies, S. Imoto, J. Noetzel, M. Knierbein, P. Salmen, M. Paulus, J. Nase, C. Held, G. Sadowski, D. Marx, S. M. Kast, D. Horinek:
"Structure and Thermodynamics of Aqueous Urea Solutions from Ambient to Kilobar Pressures: From Thermodynamic Modeling, Experiments, and First Principles Simulations to an Accurate Force Field Description"
Biophys. Chem. 2019, 254, 106260.     (DOI 10.1016/j.bpc.2019.106260 ) ⭳ Bib
Uses TRAVIS for SDF.
317 B. Milovanović, I. M. Stanković, M. Petković, M. Etinski:
"Elucidating Solvent Effects on Strong Intramolecular Hydrogen Bond: DFT‐MD Study of Dibenzoylmethane in Methanol Solution"
ChemPhysChem 2019, 20 (21), 2852–2859.     (DOI 10.1002/cphc.201900704 ) ⭳ Bib
Uses TRAVIS for RDF.
316 T. Giovannini, R. R. Riso, M. Ambrosetti, A. Puglisi, C. Cappelli:
"Electronic Transitions for a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles: Linear and Corrected Linear Response Regimes"
J. Chem. Phys. 2019, 151 (17), 174104.     (DOI 10.1063/1.5121396 ) ⭳ Bib
Uses TRAVIS for RDF, NI.
315 D. Abdullin, P. Brehm, N. Fleck, S. Spicher, S. Grimme, O. Schiemann:
"Pulsed EPR Dipolar Spectroscopy on Spin Pairs with One Highly Anisotropic Spin Center: The Low‐Spin Fe III Case"
Chem. Eur. J 2019, 25 (63), 14388–14398.     (DOI 10.1002/chem.201902908 ) ⭳ Bib
Uses TRAVIS for RDF.
314 A. Triolo, F. Lo Celso, C. Ottaviani, P. Ji, G. B. Appetecchi, F. Leonelli, D. S. Keeble, O. Russina:
"Structural Features of Selected Protic Ionic Liquids Based on a Super-Strong Base"
Phys. Chem. Chem. Phys. 2019, 21 (45), 25369–25378.     (DOI 10.1039/C9CP03927A ) ⭳ Bib
313 O. V. M. Bueno, J. J. Benítez, M. A. San-Miguel:
"Understanding Segregation Processes in SAMs Formed by Mixtures of Hydroxylated and Non-Hydroxylated Fatty Acids"
RSC Adv. 2019, 9 (67), 39252–39263.     (DOI 10.1039/C9RA06799J ) ⭳ Bib
Uses TRAVIS for CDF.
312 O. Hollóczki, S. Gehrke:
"Nanoplastics Can Change the Secondary Structure of Proteins"
Sci. Rep. 2019, 9 (1), 16013.     (DOI 10.1038/s41598-019-52495-w ) ⭳ Bib
Uses TRAVIS for CDF.
311 A. M. Sampaio, E. E. Fileti, L. J. A. Siqueira:
"Atomistic Study of the Physical Properties of Sulfonium-Based Ionic Liquids as Electrolyte for Supercapacitors"
J. Mol. Liq. 2019, 296, 112065.     (DOI 10.1016/j.molliq.2019.112065 ) ⭳ Bib
Uses TRAVIS for SDF.
310 E. A. Vázquez-Montelongo, G. A. Cisneros, H. M. Flores-Ruiz:
"Multipolar/Polarizable Molecular Dynamics Simulations of Liquid–Liquid Extraction of Benzene from Hydrocarbons Using Ionic Liquids"
J. Mol. Liq. 2019, 296, 111846.     (DOI 10.1016/j.molliq.2019.111846 ) ⭳ Bib
Uses TRAVIS for SDF.
309 Y. Zhang, X. Liu, C. Zhang, X. Lu:
"A Combined First Principles and Classical Molecular Dynamics Study of Clay-Soil Organic Matters (SOMS) Interactions"
Geochim. Cosmochim. Acta 2019, 291, 110–125.     (DOI 10.1016/j.gca.2019.12.022 ) ⭳ Bib
Uses TRAVIS for Spec.
308 C. Dong, X. Song, J. Zhang, H. Chen, E. J. Meijer, J. Yu:
"Selecting Solvents for Intensification of Thermal Dissociation of Tri-n-octylamine Hydrochloride by Calculating Infrared Spectra from ab initio Molecular Dynamics"
Chem. Eng. 2019, 377, 120120.     (DOI 10.1016/j.cej.2018.10.057 ) ⭳ Bib
Uses TRAVIS for Spec.
307 K. Łuczyńska, K. Drużbicki, T. Runka, N. Pałka, J. Węsicki:
"Vibrational Response of Felodipine in the THz Domain: Optical and Neutron Spectroscopy Versus Plane-Wave DFT Modeling"
J. Infrared Millim. Terahertz Waves 2019, 41, 1301–1336.     (DOI 10.1007/s10762-019-00634-9 ) ⭳ Bib
Uses TRAVIS for Power, Spec.
306 S. M. Melnikov, M. Stein:
"Solvation and Dynamics of CO2 in Aqueous Alkanolamine Solutions"
ACS Sustainable Chem. Eng. 2019, 7 (1), 1028–1037.     (DOI 10.1021/acssuschemeng.8b04666 ) ⭳ Bib
Uses TRAVIS for SDF.
305 O. Hollóczki:
"Toward Anionic Structural Diffusion and Highly Conducting Ionic Liquid Electrolytes"
ACS Sustainable Chem. Eng. 2019, 7 (2), 2626–2633.     (DOI 10.1021/acssuschemeng.8b05668 ) ⭳ Bib
Uses TRAVIS for RDF.
304 S. Biswas, B. S. Mallik:
"Vibration Spectral Dynamics of Weakly Coordinating Water Molecules near an Anion: FPMD Simulations of an Aqueous Solution of Tetrafluoroborate"
J. Phys. Chem. B 2019, 123 (9), 2135–2146.     (DOI 10.1021/acs.jpcb.9b00069 ) ⭳ Bib
Uses TRAVIS for SDF.
303 A. Gupta, S. Kaur, H. K. Kashyap:
"How Water Permutes the Structural Organization and Microscopic Dynamics of Cholinium Glycinate Biocompatible Ionic Liquid"
J. Phys. Chem. B 2019, 123 (9), 2057–2069.     (DOI 10.1021/acs.jpcb.8b10235 ) ⭳ Bib
Uses TRAVIS for SDF.
302 O. Hollóczki, R. Macchieraldo, B. Gleede, S. R. Waldvogel, B. Kirchner:
"Interfacial Domain Formation Enhances Electrochemical Synthesis"
J. Phys. Chem. Lett. 2019, 10 (6), 1192–1197.     (DOI 10.1021/acs.jpclett.9b00112 ) ⭳ Bib
Uses TRAVIS for RDF.
301 T. Bauer, S. Maisel, D. Blaumeiser, J. Vecchietti, N. Taccardi, P. Wasserscheid, A. Bonivardi, A. Görling, J. Libuda:
"Operando Drifts and DFT Study of Propane Dehydrogenation Over Solid- and Liquid-Supported GaxPty Catalysts"
ACS Catal. 2019, 9 (4), 2842–2853.     (DOI 10.1021/acscatal.8b04578 ) ⭳ Bib
Uses TRAVIS for Power.
300 D. Ojha, A. Chandra:
"Urea in Water: Structure, Dynamics, and Vibrational Echo Spectroscopy from First-Principles Simulations"
J. Phys. Chem. B 2019, 123 (15), 3325–3336.     (DOI 10.1021/acs.jpcb.9b01904 ) ⭳ Bib
Uses TRAVIS for SDF.
299 M. T. Humbert, Y. Zhang, E. J. Maginn:
"PyLAT: Python LAMMPS Analysis Tools"
J. Chem. Inf. Model. 2019, 59 (4), 1301–1305.     (DOI 10.1021/acs.jcim.9b00066 ) ⭳ Bib
298 D. T. Bregante, A. M. Johnson, A. Y. Patel, E. Z. Ayla, M. J. Cordon, B. C. Bukowski, J. Greeley, R. Gounder, D. W. Flaherty:
"Cooperative Effects between Hydrophilic Pores and Solvents: Catalytic Consequences of Hydrogen Bonding on Alkene Epoxidation in Zeolites"
J. Am. Chem. Soc. 2019, 141 (18), 7302–7319.     (DOI 10.1021/jacs.8b12861 ) ⭳ Bib
297 S. Pal, S. Paul:
"Effect of Hydrated and Nonhydrated Choline Chloride–Urea Deep Eutectic Solvent (Reline) on Thrombin-Binding G-Quadruplex Aptamer (TBA): A Classical Molecular Dynamics Simulation Study"
J. Phys. Chem. C 2019, 123 (18), 11686–11698.     (DOI 10.1021/acs.jpcc.9b01111 ) ⭳ Bib
Uses TRAVIS for SDF.
296 M. Moosavi, N. Banazadeh, M. Torkzadeh:
"Structure and Dynamics in Amino Acid Choline-Based Ionic Liquids: A Combined QTAIM, NXI, DFT, and Molecular Dynamics Study"
J. Phys. Chem. B 2019, 123 (18), 4070–4084.     (DOI 10.1021/acs.jpcb.9b01799 ) ⭳ Bib
Uses TRAVIS for SDF.
295 M. Pagliai, G. Funghi, D. Vassetti, P. Procacci, R. Chelli, G. Cardini:
"Imidazole in Aqueous Solution: Hydrogen Bond Interactions and Structural Reorganization with Concentration"
J. Phys. Chem. B 2019, 123 (18), 4055–4064.     (DOI 10.1021/acs.jpcb.9b01611 ) ⭳ Bib
Uses TRAVIS for SDF.
294 M. Brehm, M. Pulst, J. Kressler, D. Sebastiani:
"Triazolium-Based Ionic Liquids: A Novel Class of Cellulose Solvents"
J. Phys. Chem. B 2019, 123 (18), 3994–4003.     (DOI 10.1021/acs.jpcb.8b12082 ) ⭳ Bib
293 R. Macchieraldo, S. Gehrke, N. K. Batchu, B. Kirchner, K. Binnemans:
"Tuning Solvent Miscibility: A Fundamental Assessment on the Example of Induced Methanol/n-Dodecane Phase Separation"
J. Phys. Chem. B 2019, 123 (20), 4400–4407.     (DOI 10.1021/acs.jpcb.9b00839 ) ⭳ Bib
Uses TRAVIS for RDF, Aggr, MSD, Domain.
292 M. C. Kirkegaard, J. L. Niedziela, A. Miskowiec, A. E. Shields, B. B. Anderson:
"Elucidation of the Structure and Vibrational Spectroscopy of Synthetic Metaschoepite and Its Dehydration Product"
Inorg. Chem. 2019, 58 (11), 7310–7323.     (DOI 10.1021/acs.inorgchem.9b00460 ) ⭳ Bib
Uses TRAVIS for RDF, Power.
291 M. B. Vraneš, J. J. Panić, A. S. Tot, S. M. Ostojić, D. D. Četojević-Simin, N. Ž. Janković, S. B. Gadžurić:
"Synthesis and Thermophysical Characterization of New Biologically Friendly Agmatine-Based Ionic Liquids and Salts by Experimental and Computational Approach"
ACS Sustainable Chem. Eng. 2019, 7 (12), 10773–10783.     (DOI 10.1021/acssuschemeng.9b01515 ) ⭳ Bib
Uses TRAVIS for RDF, NI.
290 A. T. Nasrabadi, V. Ganesan:
"Structure and Transport Properties of Lithium-Doped Aprotic and Protic Ionic Liquid Electrolytes: Insights from Molecular Dynamics Simulations"
J. Phys. Chem. B 2019, 123 (26), 5588–5600.     (DOI 10.1021/acs.jpcb.9b04477 ) ⭳ Bib
Uses TRAVIS for SDF.
289 J. Norell, A. Ljungdahl, M. Odelius:
"Interdependent Electronic Structure, Protonation, and Solvatization of Aqueous 2-Thiopyridone"
J. Phys. Chem. B 2019, 123 (26), 5555–5567.     (DOI 10.1021/acs.jpcb.9b03084 ) ⭳ Bib
Uses TRAVIS for SDF.
288 M. Brehm, M. Thomas:
"Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT"
J. Chem. Theory Comput. 2019, 15 (7), 3901–3905.     (DOI 10.1021/acs.jctc.9b00512 ) ⭳ Bib
Uses TRAVIS for Spec.
287 R. D. Remigio, T. Giovannini, M. Ambrosetti, C. Cappelli, L. Frediani:
"Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions"
J. Chem. Theory Comput. 2019, 15 (7), 4056–4068.     (DOI 10.1021/acs.jctc.9b00305 ) ⭳ Bib
Uses TRAVIS for RDF.
286 V. A. Koverga, Y. Smortsova, F.-A. Miannay, O. N. Kalugin, T. Takamuku, P. Jedlovszky, B. A. Marekha, M. N. D. S. Cordeiro, A. Idrissi:
"Distance Angle Descriptors of the Interionic and Ion–Solvent Interactions in Imidazolium-Based Ionic Liquid Mixtures with Aprotic Solvents: A Molecular Dynamics Simulation Study"
J. Phys. Chem. B 2019, 123 (28), 6065–6075.     (DOI 10.1021/acs.jpcb.9b03838 ) ⭳ Bib
Uses TRAVIS for RDF, NI.
285 Z. Gong, H. Sun:
"Extension of Team Force-Field Database to Ionic Liquids"
J. Chem. Eng. Data 2019, 64 (9), 3718–3730.     (DOI 10.1021/acs.jced.9b00050 ) ⭳ Bib
284 S. Gehrke, B. Kirchner:
"Robustness of the Hydrogen Bond and Ion Pair Dynamics in Ionic Liquids to Different Parameters from the Reactive Flux Method"
J. Chem. Eng. Data 2019, 65 (3), 1146–1158.     (DOI 10.1021/acs.jced.9b00529 ) ⭳ Bib
Uses TRAVIS for Aggr.
283 M. Pagliai, M. Macchiagodena, P. Procacci, G. Cardini:
"Evidence of a Low–High Density Turning Point in Liquid Water at Ordinary Temperature under Pressure: A Molecular Dynamics Study"
J. Phys. Chem. Lett. 2019, 10 (20), 6414–6418.     (DOI 10.1021/acs.jpclett.9b02724 ) ⭳ Bib
Uses TRAVIS for CDF.
282 T. Cosby, U. Kapoor, J. K. Shah, J. Sangoro:
"Mesoscale Organization and Dynamics in Binary Ionic Liquid Mixtures"
J. Phys. Chem. Lett. 2019, 10 (20), 6274–6280.     (DOI 10.1021/acs.jpclett.9b02478 ) ⭳ Bib
Uses TRAVIS for Domain.
281 T. Aashish, B. S. Mallik:
"Rattling Transport of Lithium Ion in the Cavities of Model Solid Electrolyte Interphase"
J. Phys. Chem. C 2019, 123 (41), 25015–25024.     (DOI 10.1021/acs.jpcc.9b04160 ) ⭳ Bib
Uses TRAVIS for SDF, SFac.
280 M. Fakhraee, O. Akhavan:
"Ultrahigh Permeable C2N-Inspired Graphene Nanomesh Membranes Versus Highly Strained C2N for Reverse Osmosis Desalination"
J. Phys. Chem. B 2019, 123 (41), 8740–8752.     (DOI 10.1021/acs.jpcb.9b07015 ) ⭳ Bib
Uses TRAVIS for SDF.
279 A. Biswas, A. Priyadarsini, B. S. Mallik:
"Dynamics and Spectral Response of Water Molecules around Tetramethylammonium Cation"
J. Phys. Chem. B 2019, 123 (41), 8753–8766.     (DOI 10.1021/acs.jpcb.9b05466 ) ⭳ Bib
278 N. Aguilar, S. Aparicio:
"Theoretical Insights into CO2 Adsorption by MoS2 Nanomaterials"
J. Phys. Chem. C 2019, 123 (43), 26338–26350.     (DOI 10.1021/acs.jpcc.9b07219 ) ⭳ Bib
Uses TRAVIS for CDF.
277 K. Bernardino, T. A. Lima, M. C. C. Ribeiro:
"Low-Temperature Phase Transitions of the Ionic Liquid 1-Ethyl-3-methylimidazolium Dicyanamide"
J. Phys. Chem. B 2019, 123 (44), 9418–9427.     (DOI 10.1021/acs.jpcb.9b07654 ) ⭳ Bib
Uses TRAVIS for SDF, Aggr.
276 I. Shumilin, C. Allolio, D. Harries:
"How Sugars Modify Caffeine Self-Association and Solubility: Resolving a Mechanism of Selective Hydrotropy"
J. Am. Chem. Soc. 2019, 141 (45), 18056–18063.     (DOI 10.1021/jacs.9b07056 ) ⭳ Bib
Uses TRAVIS for SDF.
275 F. R. Negreiros, T. Obermüller, M. Blatnik, M. Mohammadi, A. Fortunelli, F. P. Netzer, S. Surnev:
"Ultrathin WO3 Bilayer on Ag(100): A Model for the Structure of 2D WO3 Nanosheets"
J. Phys. Chem. C 2019, 123 (45), 27584–27593.     (DOI 10.1021/acs.jpcc.9b07990 ) ⭳ Bib
Uses TRAVIS for Power.
274 R. Gupta, T. R. Kartha, B. S. Mallik:
"Solvation Structure and Dynamics of Alkali Metal Halides in an Ionic Liquid from Classical Molecular Dynamics Simulations"
ACS Omega 2019, 4 (22), 19556–19564.     (DOI 10.1021/acsomega.9b01672 ) ⭳ Bib
Uses TRAVIS for SDF.
273 M. Segado, M. Nyman, C. Bo:
"Aggregation Patterns in Low- and High-Charge Anions Define Opposite Solubility Trends"
J. Phys. Chem. B 2019, 123 (49), 10505–10513.     (DOI 10.1021/acs.jpcb.9b08571 ) ⭳ Bib
272 K. G. Chattaraj, S. Paul:
"Inclusion of Theobromine Modifies Uric Acid Aggregation with Possible Changes in Melamine–Uric Acid Clusters Responsible for Kidney Stones"
J. Phys. Chem. B 2019, 123 (49), 10483–10504.     (DOI 10.1021/acs.jpcb.9b08487 ) ⭳ Bib
Uses TRAVIS for CDF, Aggr.

— 2018 —

271 P. Kumar, P. Prakash, K. R. Ramya, A. Venkatnathan:
"Probing Translational and Rotational Dynamics in Hydrophilic/Hydrophobic Anion Based Imidazolium Ionic Liquid–Water Mixtures"
Soft Matter 2018, 14 (29), 6109–6118.     (DOI 10.1039/C8SM00765A ) ⭳ Bib
Uses TRAVIS for Aggr.
270 V. A. Koverga, O. N. Kalugin, F.-A. Miannay, Y. Smortsova, K. Goloviznina, B. A. Marekha, P. Jedlovszky, A. Idrissi:
"The Local Structure in the BMImPF6 / Acetonitrile Mixture: The Charge Distribution Effect"
Phys. Chem. Chem. Phys. 2018, 20 (34), 21890–21902.     (DOI 10.1039/C8CP03546F ) ⭳ Bib
269 G. C. Q. da Silva, T. M. Cardozo, G. W. Amarante, C. R. A. Abreu, B. A. C. Horta:
"Solvent Effects on the Decarboxylation of Trichloroacetic Acid: Insights from ab initio Molecular Dynamics Simulations"
Phys. Chem. Chem. Phys. 2018, 20 (34), 21988–21998.     (DOI 10.1039/C8CP02455C ) ⭳ Bib
Uses TRAVIS for RDF.
268 K. Newcomb, S. P. Tiwari, N. Rai, E. J. Maginn:
"A Molecular Dynamics Investigation of Actinyl–Ligand Speciation in Aqueous Solution"
Phys. Chem. Chem. Phys. 2018, 20 (23), 15753–15763.     (DOI 10.1039/C8CP01944D ) ⭳ Bib
Uses TRAVIS for SDF.
267 M. H. Kowsari, S. Ebrahimi:
"Capturing the Effect of [PF3(C2F5)3]− vs. [PF6]− , Flexible Anion vs. Rigid, and Scaled Charge vs. Unit on the Transport Properties of [BMIm]+ -Based Ionic Liquids: A Comparative MD Study"
Phys. Chem. Chem. Phys. 2018, 20 (19), 13379–13393.     (DOI 10.1039/C8CP01700J ) ⭳ Bib
Uses TRAVIS for RDyn.
266 E. Duque-Redondo, Y. Kazuo, I. López-Arbeloa, H. Manzano:
"Cs-137 Immobilization in C-S-H Gel Nanopores"
Phys. Chem. Chem. Phys. 2018, 20 (14), 9289–9297.     (DOI 10.1039/C8CP00654G ) ⭳ Bib
Uses TRAVIS for MSD.
265 B. Docampo-Álvarez, V. Gómez-González, T. Méndez-Morales, J. R. Rodríguez, O. Cabeza, M. Turmine, L. J. Gallego, L. M. Varela:
"The Effect of Alkyl Chain Length on the Structure and Thermodynamics of Protic–Aprotic Ionic Liquid Mixtures: A Molecular Dynamics Study"
Phys. Chem. Chem. Phys. 2018, 20 (15), 9938–9949.     (DOI 10.1039/C8CP00575C ) ⭳ Bib
Uses TRAVIS for SDF.
264 S. Gehrke, M. von Domaros, R. Clark, O. Hollóczki, M. Brehm, T. Welton, A. Luzar, B. Kirchner:
"Structure and Lifetimes in Ionic Liquids and Their Mixtures"
Faraday Discuss. 2018, 206, 219–245.     (DOI 10.1039/C7FD00166E ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Aggr, Domain.
263 L. M. Lawson Daku:
"Spin-State Dependence of the Structural and Vibrational Properties of Solvated Iron(II) Polypyridyl Complexes from AIMD Simulations: Aqueous [Fe(bpy)3]Cl2, a Case Study"
Phys. Chem. Chem. Phys. 2018, 20 (9), 6236–6253.     (DOI 10.1039/C7CP07862E ) ⭳ Bib
Uses TRAVIS for RDF, NI, Power, Spec, NC.
262 F. Sessa, V. Migliorati, A. Serva, A. Lapi, G. Aquilanti, G. Mancini, P. D'Angelo:
"On the Coordination of Zn2+ Ion in Tf2N− Based Ionic Liquids: Structural and Dynamic Properties Depending on the Nature of the Organic Cation"
Phys. Chem. Chem. Phys. 2018, 20 (4), 2662–2675.     (DOI 10.1039/C7CP07497B ) ⭳ Bib
Uses TRAVIS for SDF.
261 M. Moosavi, F. Khashei, E. Sedghamiz:
"Molecular Dynamics Simulation of Geminal Dicationic Ionic Liquids [Cn(MIm)2][NTf2]2 – Structural and Dynamical Properties"
Phys. Chem. Chem. Phys. 2018, 20 (1), 435–448.     (DOI 10.1039/C7CP05681H ) ⭳ Bib
Uses TRAVIS for SDF.
260 F. Sessa, P. D'Angelo, V. Migliorati:
"Combined Distribution Functions: A Powerful Tool to Identify Cation Coordination Geometries in Liquid Systems"
Chem. Phys. Lett. 2018, 691, 437–443.     (DOI 10.1016/j.cplett.2017.11.056 ) ⭳ Bib
259 M. Campetella, A. Mariani, C. Sadun, B. Wu, E. W. Castner, L. Gontrani:
"Structure and Dynamics of Propylammonium Nitrate-Acetonitrile Mixtures: An Intricate Multi-Scale System Probed with Experimental and Theoretical Techniques"
J. Chem. Phys. 2018, 148 (13), 134507.     (DOI 10.1063/1.5021868 ) ⭳ Bib
Uses TRAVIS for RDF, SFac.
258 P. F. Cardoso, J. S. L. C. Fernandez, L. F. Lepre, R. A. Ando, M. C. Gomes, L. J. A. Siqueira:
"Molecular Dynamics Simulations of Polyethers and a Quaternary Ammonium Ionic Liquid as CO2 Absorbers"
J. Chem. Phys. 2018, 148 (13), 134908.     (DOI 10.1063/1.5019431 ) ⭳ Bib
Uses TRAVIS for SDF.
257 U. Kapoor, J. K. Shah:
"Effect of Molecular Solvents of Varying Polarity on the Self-Assembly of 1-n-Dodecyl-3-methylimidazolium Octylsulfate Ionic Liquid"
J. Theor. Comput. Chem. 2018, 17 (03), 1840004.     (DOI 10.1142/S0219633618400047 ) ⭳ Bib
Uses TRAVIS for RDF, Domain.
256 M. T. Ruggiero, W. Zhang, A. D. Bond, D. M. Mittleman, J. A. Zeitler:
"Uncovering the Connection between Low-Frequency Dynamics and Phase Transformation Phenomena in Molecular Solids"
Phys. Rev. Lett. 2018, 120 (19), 196002.     (DOI 10.1103/PhysRevLett.120.196002 ) ⭳ Bib
Uses TRAVIS for Power.
255 M. Macchiagodena, G. Mancini, M. Pagliai, G. Cardini, V. Barone:
"New Atomistic Model of Pyrrole with Improved Liquid State Properties and Structure"
Int. J. Quantum Chem. 2018, 118 (9), e25554.     (DOI 10.1002/qua.25554 ) ⭳ Bib
Uses TRAVIS for RDF, CDF, 3D CDF, SFac, Aggr.
254 P. Kraus, I. Frank:
"Constrained Chemical Dynamics of CO Dissociation/Hydrogenation on Rh Surfaces"
Chem. Eur. J 2018, 24 (28), 7188–7199.     (DOI 10.1002/chem.201705867 ) ⭳ Bib
Uses TRAVIS for Power.
253 C. J. Smith, S. Gehrke, O. Hollóczki, D. V. Wagle, M. P. Heitz, G. A. Baker:
"NMR Relaxometric Probing of Ionic Liquid Dynamics and Diffusion under Mesoscopic Confinement within Bacterial Cellulose Ionogels"
J. Chem. Phys. 2018, 148 (19), 193845.     (DOI 10.1063/1.5016337 ) ⭳ Bib
Uses TRAVIS for RDF, DProf, Aggr, MSD, RDyn.
252 T. C. Lourenço, Y. Zhang, L. T. Costa, E. J. Maginn:
"A Molecular Dynamics Study of Lithium-Containing Aprotic Heterocyclic Ionic Liquid Electrolytes"
J. Chem. Phys. 2018, 148 (19), 193834.     (DOI 10.1063/1.5016276 ) ⭳ Bib
251 F. Lo Celso, G. B. Appetecchi, C. J. Jafta, L. Gontrani, J. N. C. Lopes, A. Triolo, O. Russina:
"Nanoscale Organization in the Fluorinated Room Temperature Ionic Liquid: Tetraethyl Ammonium (trifluoromethanesulfonyl)(nonafluorobutylsulfonyl)imide"
J. Chem. Phys. 2018, 148 (19), 193816.     (DOI 10.1063/1.5016236 ) ⭳ Bib
250 E. Perlt, P. Ray, A. Hansen, F. Malberg, S. Grimme, B. Kirchner:
"Finding the Best Density Functional Approximation to Describe Interaction Energies and Structures of Ionic Liquids in Molecular Dynamics Studies"
J. Chem. Phys. 2018, 148 (19), 193835.     (DOI 10.1063/1.5013122 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, SFac.
249 R. Stefanovic, G. B. Webber, A. J. Page:
"Nanostructure of Propylammonium Nitrate in the Presence of Poly(ethylene Oxide) and Halide Salts"
J. Chem. Phys. 2018, 148 (19), 193826.     (DOI 10.1063/1.5012801 ) ⭳ Bib
248 B. Wu, K. Kuroda, K. Takahashi, E. W. Castner:
"Structural Analysis of Zwitterionic Liquids vs. Homologous Ionic Liquids"
J. Chem. Phys. 2018, 148 (19), 193807.     (DOI 10.1063/1.5010983 ) ⭳ Bib
247 M. Brehm, D. Sebastiani:
"Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-methylimidazolium Acetate"
J. Chem. Phys. 2018, 148 (19), 193802.     (DOI 10.1063/1.5010342 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Aggr, Voro, Power, NC.
246 C. Peñalber-Johnstone, G. Adamová, N. V. Plechkova, M. Bahrami, T. Ghaed-Sharaf, M. H. Ghatee, K. R. Seddon, S. Baldelli:
"Sum Frequency Generation Spectroscopy of Tetraalkylphosphonium Ionic Liquids at the Air–Liquid Interface"
J. Chem. Phys. 2018, 148 (19), 193841.     (DOI 10.1063/1.5009674 ) ⭳ Bib
245 E. C. R. Green, E. Artacho, J. A. D. Connolly:
"Bulk Properties and Near-Critical Behaviour of SiO2 Fluid"
Earth Planet. Sci. Lett. 2018, 491, 11–20.     (DOI 10.1016/j.epsl.2018.03.015 ) ⭳ Bib
Uses TRAVIS for Power.
244 T. Giovannini, M. Ambrosetti, C. Cappelli:
"A Polarizable Embedding Approach to Second Harmonic Generation (SHG) of Molecular Systems in Aqueous Solutions"
Theor. Chem. Acc. 2018, 137 (6), 74.     (DOI 10.1007/s00214-018-2247-7 ) ⭳ Bib
243 H. Scheiber, Y. Shi, R. Z. Khaliullin:
"Communication: Compact Orbitals Enable Low-cost Linear-Scaling ab initio Molecular Dynamics for Weakly-Interacting Systems"
J. Chem. Phys. 2018, 148 (23), 231103.     (DOI 10.1063/1.5029939 ) ⭳ Bib
Uses TRAVIS for RDF, MSD, Spec.
242 K. Drużbicki, M. Krzystyniak, D. Hollas, V. Kapil, P. Slavíček, G. Romanelli, F. Fernandez-Alonso:
"Hydrogen Dynamics in Solid Formic Acid: Insights from Simulations with Quantum Colored-Noise Thermostats"
J. Phys. Conf. Ser. 2018, 1055, 12003.     (DOI 10.1088/1742-6596/1055/1/012003 ) ⭳ Bib
241 S. Agrawal, H. K. Kashyap:
"Structures of Binary Mixtures of Ionic Liquid 1-Butyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide with Primary Alcohols: The Role of Hydrogen-Bonding"
J. Mol. Liq. 2018, 261, 337–349.     (DOI 10.1016/j.molliq.2018.03.124 ) ⭳ Bib
Uses TRAVIS for SDF.
240 N. P. Walter, A. Jaiswal, Z. Cai, Y. Zhang:
"LiquidLib: A Comprehensive Toolbox for Analyzing Classical and ab initio Molecular Dynamics Simulations of Liquids and Liquid-Like Matter with Applications to Neutron Scattering Experiments"
Comput. Phys. Commun. 2018, 228, 209–218.     (DOI 10.1016/j.cpc.2018.03.005 ) ⭳ Bib
239 F. Lo Celso, Y. Yoshida, R. Lombardo, C. J. Jafta, L. Gontrani, A. Triolo, O. Russina:
"Mesoscopic Structural Organization in Fluorinated Room Temperature Ionic Liquids"
C. R. Chim. 2018, 21 (8), 757–770.     (DOI 10.1016/j.crci.2018.02.001 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, SFac.
238 S. Gehrke, O. Hollóczki:
"Hydrogen Bonding of N-Heterocyclic Carbenes in Solution: Mechanisms of Solvent Reorganization"
Chem. Eur. J 2018, 24 (45), 11594–11604.     (DOI 10.1002/chem.201802286 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Aggr.
237 P. Rejmak, J. Datka, E. Broclawik:
"Fine Speciation of Active Sites in Zeolites by a CO Probe: Dynamics and IR Frequencies"
Int. J. Quantum Chem. 2018, 118 (16), e25625.     (DOI 10.1002/qua.25625 ) ⭳ Bib
Uses TRAVIS for Power.
236 I. B. H. Prastiawan, J. Xu, Y. Ootani, Y. Higuchi, N. Ozawa, S. Maruyama, Y. Matsumoto, M. Kubo:
"Molecular Interactions between Pentacene and Imidazolium Ionic Liquids: A Molecular Dynamics Study"
Chem. Lett. 2018, 47 (9), 1154–1157.     (DOI 10.1246/cl.180450 ) ⭳ Bib
Uses TRAVIS for SDF.
235 M. H. Kowsari, L. Tohidifar:
"Systematic Evaluation and Refinement of Existing All‐Atom Force Fields for the Simulation of Liquid Acetonitrile"
J. Comput. Chem. 2018, 39 (23), 1843–1853.     (DOI 10.1002/jcc.25337 ) ⭳ Bib
234 N. Zec, A. Idrissi, M. Bešter-Rogač, M. B. Vraneš, S. B. Gadžurić:
"Insights into Interactions between 1-Butyl-3-methylimidazolium Dicyanamide and Molecular Solvents: Γ-Valerolactone, Γ-Butyrolactone and Propylene Carbonate. Volumetric Properties and MD Simulations"
J. Mol. Liq. 2018, 268, 481–489.     (DOI 10.1016/j.molliq.2018.07.079 ) ⭳ Bib
Uses TRAVIS for CDF.
233 L. Gontrani, F. Trequattrini, O. Palumbo, L. Bencivenni, A. Paolone:
"New Experimental Evidences Regarding Conformational Equilibrium in Ammonium−bis(trifluoromethanesulfonyl)imide Ionic Liquids"
ChemPhysChem 2018, 19 (20), 2776–2781.     (DOI 10.1002/cphc.201800442 ) ⭳ Bib
Uses TRAVIS for RDF, NI.
232 M. T. Ruggiero, J. Kölbel, Q. Li, J. A. Zeitler:
"Predicting the Structures and Associated Phase Transition Mechanisms in Disordered Crystals via a Combination of Experimental and Theoretical Methods"
Faraday Discuss. 2018, 211, 425–439.     (DOI 10.1039/C8FD00042E ) ⭳ Bib
Uses TRAVIS for Spec.
231 F. Mohammadpour, M. H. Dokoohaki, A. R. Zolghadr, M. H. Ghatee, M. Moradi:
"Confinement of Aqueous Mixtures of Ionic Liquids between Amorphous TiO2 Slit Nanopores: Electrostatic Field Induction"
Phys. Chem. Chem. Phys. 2018, 20 (46), 29493–29502.     (DOI 10.1039/C8CP04500C ) ⭳ Bib
Uses TRAVIS for Aggr.
230 S. A. Pylaeva, M. Brehm, D. Sebastiani:
"Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effect"
Sci. Rep. 2018, 8 (1), 13626.     (DOI 10.1038/s41598-018-31935-z ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, Aggr, MSD, RDyn.
229 M. Pezeshki, M. H. Ghatee:
"Properties Investigation of Protic Morpholinium-Based Ionic Liquids by Molecular Dynamics Simulation and Quantum Chemical Calculations"
J. Mol. Liq. 2018, 272, 554–564.     (DOI 10.1016/j.molliq.2018.09.053 ) ⭳ Bib
Uses TRAVIS for SDF.
228 B. Milovanović, M. Petković, M. Etinski:
"Raman Spectra of Aqueous Uracil Stacked Dimer: First Principle Molecular Dynamics Simulation"
Chem. Phys. Lett. 2018, 713, 15–20.     (DOI 10.1016/j.cplett.2018.10.015 ) ⭳ Bib
Uses TRAVIS for Spec.
227 U. Cerajewski, J. Träger, S. Henkel, A. H. Roos, M. Brehm, D. Hinderberger:
"Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and Two Eutectic Points in [EMIm][Cl]/Urea Mixtures"
Phys. Chem. Chem. Phys. 2018, 20 (47), 29591–29600.     (DOI 10.1039/C8CP04912B ) ⭳ Bib
226 S. T. Keaveney, J. B. Harper, A. K. Croft:
"Ion-Reagent Interactions Contributing to Ionic Liquid Solvent Effects on a Condensation Reaction"
ChemPhysChem 2018, 19 (23), 3279–3287.     (DOI 10.1002/cphc.201800695 ) ⭳ Bib
225 U. Kapoor, J. K. Shah:
"Globular, Sponge-Like to Layer-Like Morphological Transition in 1-n-Alkyl-3-methylimidazolium Octylsulfate Ionic Liquid Homologous Series"
J. Phys. Chem. B 2018, 122 (1), 213–228.     (DOI 10.1021/acs.jpcb.7b08397 ) ⭳ Bib
Uses TRAVIS for RDF, SFac, Domain.
224 E. O. Fetisov, D. B. Harwood, I.-F. W. Kuo, S. E. E. Warrag, M. C. Kroon, C. J. Peters, J. I. Siepmann:
"First-Principles Molecular Dynamics Study of a Deep Eutectic Solvent: Choline Chloride/Urea and Its Mixture with Water"
J. Phys. Chem. B 2018, 122 (3), 1245–1254.     (DOI 10.1021/acs.jpcb.7b10422 ) ⭳ Bib
Uses TRAVIS for SDF, CDF, Spec.
223 R. Réocreux, T. Jiang, M. Iannuzzi, C. Michel, P. Sautet:
"Structuration and Dynamics of Interfacial Liquid Water at Hydrated γ-Alumina Determined by ab initio Molecular Simulations: Implications for Nanoparticle Stability"
ACS Appl. Nano Mater. 2018, 1 (1), 191–199.     (DOI 10.1021/acsanm.7b00100 ) ⭳ Bib
222 S. Yadav, A. Chandra:
"Structural and Dynamical Nature of Hydration Shells of the Carbonate Ion in Water: An ab initio Molecular Dynamics Study"
J. Phys. Chem. B 2018, 122 (4), 1495–1504.     (DOI 10.1021/acs.jpcb.7b11636 ) ⭳ Bib
Uses TRAVIS for SDF.
221 R. Biswas, P. Ghosh, T. Banerjee, S. M. Ali, A. K. S. Deb:
"Interfacial Behavior of Cs+, K+, Na+, and Rb+ Extraction in the Presence of Dibenzo-18-crown-6 from the Nitrobenzene–Water Biphasic System: Experimental, Quantum Chemical, and Molecular Dynamic Studies"
ACS Omega 2018, 3 (2), 1663–1674.     (DOI 10.1021/acsomega.7b01828 ) ⭳ Bib
Uses TRAVIS for SDF.
220 J. Guo, K. D. Hammond:
"Comparison of Siliceous Zeolite Potentials from the Perspective of Infrared Spectroscopy"
J. Phys. Chem. C 2018, 122 (11), 6093–6102.     (DOI 10.1021/acs.jpcc.7b12491 ) ⭳ Bib
Uses TRAVIS for Spec.
219 B. Doherty, X. Zhong, O. Acevedo:
"Virtual Site OPLS Force Field for Imidazolium-Based Ionic Liquids"
J. Phys. Chem. B 2018, 122 (11), 2962–2974.     (DOI 10.1021/acs.jpcb.7b11996 ) ⭳ Bib
218 S. Borah, P. P. Kumar:
"First-Principle Molecular Dynamics Investigation of Waterborne As-V Species"
J. Phys. Chem. B 2018, 122 (12), 3153–3162.     (DOI 10.1021/acs.jpcb.7b12482 ) ⭳ Bib
Uses TRAVIS for SDF.
217 P. K. Naik, M. Mohan, T. Banerjee, S. Paul, V. V. Goud:
"Molecular Dynamic Simulations for the Extraction of Quinoline from Heptane in the Presence of a Low-cost Phosphonium-Based Deep Eutectic Solvent"
J. Phys. Chem. B 2018, 122 (14), 4006–4015.     (DOI 10.1021/acs.jpcb.7b10914 ) ⭳ Bib
216 S. L. Waite, H. Li, A. J. Page:
"NO2 Solvation Structure in Choline Chloride Deep Eutectic Solvents—The Role of the Hydrogen Bond Donor"
J. Phys. Chem. B 2018, 122 (15), 4336–4344.     (DOI 10.1021/acs.jpcb.8b01508 ) ⭳ Bib
Uses TRAVIS for RDF, NI.
215 B. Milovanović, M. Kojić, M. Petković, M. Etinski:
"New Insight into Uracil Stacking in Water from ab initio Molecular Dynamics"
J. Chem. Theory Comput. 2018, 14 (5), 2621–2632.     (DOI 10.1021/acs.jctc.8b00139 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Power, Spec.
214 Q. P. Chen, L. Barreda, L. E. Oquendo, M. A. Hillmyer, T. P. Lodge, J. I. Siepmann:
"Computational Design of High-χ Block Oligomers for Accessing 1 nm Domains"
ACS Nano 2018, 12 (5), 4351–4361.     (DOI 10.1021/acsnano.7b09122 ) ⭳ Bib
Uses TRAVIS for RDF.
213 J. Guo, K. D. Hammond:
"A Potential for the Simulation of Siliceous Zeolites Fit to the Infrared Spectra of Silica Polymorphs"
J. Phys. Chem. C 2018, 122 (21), 11345–11354.     (DOI 10.1021/acs.jpcc.7b12530 ) ⭳ Bib
Uses TRAVIS for Spec.
212 V. Agieienko, C. Hölzl, D. Horinek, R. Buchner:
"The Interplay of Methyl-Group Distribution and Hydration Pattern of Isomeric Amphiphilic Osmolytes"
J. Phys. Chem. B 2018, 122 (22), 5972–5983.     (DOI 10.1021/acs.jpcb.8b01699 ) ⭳ Bib
211 A. T. Nasrabadi, L. D. Gelb:
"How Proton Transfer Equilibria Influence Ionic Liquid Properties: Molecular Simulations of Alkylammonium Acetates"
J. Phys. Chem. B 2018, 122 (22), 5961–5971.     (DOI 10.1021/acs.jpcb.8b01631 ) ⭳ Bib
Uses TRAVIS for SDF.
210 M. Etinski, B. Ensing:
"Puzzle of the Intramolecular Hydrogen Bond of Dibenzoylmethane Resolved by Molecular Dynamics Simulations"
J. Phys. Chem. A 2018, 122 (28), 5945–5954.     (DOI 10.1021/acs.jpca.8b01930 ) ⭳ Bib
Uses TRAVIS for Power, Spec.
209 M. Pouvreau, M. Dembowski, S. B. Clark, J. G. Reynolds, K. M. Rosso, G. K. Schenter, C. I. Pearce, A. E. Clark:
"Ab initio Molecular Dynamics Reveal Spectroscopic Siblings and Ion Pairing As New Challenges for Elucidating Prenucleation Aluminum Speciation"
J. Phys. Chem. B 2018, 122 (29), 7394–7402.     (DOI 10.1021/acs.jpcb.8b04377 ) ⭳ Bib
Uses TRAVIS for Spec.
208 L. Lodeiro, R. Contreras, R. Ormazábal-Toledo:
"How Meaningful Is the Halogen Bonding in 1-Ethyl-3-methyl Imidazolium-Based Ionic Liquids for CO2 Capture?"
J. Phys. Chem. B 2018, 122 (32), 7907–7914.     (DOI 10.1021/acs.jpcb.8b04990 ) ⭳ Bib
207 K. G. Chattaraj, S. Paul:
"Understanding of Structure and Thermodynamics of Melamine Association in Aqueous Solution from a Unified Theoretical and Experimental Approach"
J. Chem. Inf. Model. 2018, 58 (8), 1610–1624.     (DOI 10.1021/acs.jcim.8b00231 ) ⭳ Bib
Uses TRAVIS for Aggr.
206 R. Macchieraldo, L. Esser, R. Elfgen, P. Voepel, S. Zahn, B. M. Smarsly, B. Kirchner:
"Hydrophilic Ionic Liquid Mixtures of Weakly and Strongly Coordinating Anions with and without Water"
ACS Omega 2018, 3 (8), 8567–8582.     (DOI 10.1021/acsomega.8b00995 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Aggr, Voro, Power.
205 S. Paul, S. Paul:
"How Does Aqueous Choline-O-Sulfate Solution Nullify the Action of Urea in Protein Denaturation?"
J. Chem. Inf. Model. 2018, 58 (9), 1858–1869.     (DOI 10.1021/acs.jcim.8b00395 ) ⭳ Bib
204 M. Brehm, M. Thomas:
"An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data"
J. Chem. Inf. Model. 2018, 58 (10), 2092–2107.     (DOI 10.1021/acs.jcim.8b00501 ) ⭳ Bib
203 J. Lan, J. Hutter, M. Iannuzzi:
"First-Principles Simulations of an Aqueous CO/Pt(111) Interface"
J. Phys. Chem. C 2018, 122 (42), 24068–24076.     (DOI 10.1021/acs.jpcc.8b05933 ) ⭳ Bib
Uses TRAVIS for Spec.
202 U. Kapoor, J. K. Shah:
"Molecular Origins of the Apparent Ideal CO2 Solubilities in Binary Ionic Liquid Mixtures"
J. Phys. Chem. B 2018, 122 (42), 9763–9774.     (DOI 10.1021/acs.jpcb.8b08223 ) ⭳ Bib
201 S. Dasari, B. S. Mallik:
"Nondiffusive Rotational Jump Dynamics in Ethyl Ammonium Nitrate"
J. Phys. Chem. B 2018, 122 (42), 9738–9746.     (DOI 10.1021/acs.jpcb.8b06372 ) ⭳ Bib
Uses TRAVIS for SDF, CDF, SFac.
200 B. Doherty, O. Acevedo:
"OPLS Force Field for Choline Chloride-Based Deep Eutectic Solvents"
J. Phys. Chem. B 2018, 122 (43), 9982–9993.     (DOI 10.1021/acs.jpcb.8b06647 ) ⭳ Bib
199 G. Kumar, T. R. Kartha, B. S. Mallik:
"Novelty of Lithium Salt Solution in Sulfone and Dimethyl Carbonate-Based Electrolytes for Lithium-Ion Batteries: A Classical Molecular Dynamics Simulation Study of Optimal Ion Diffusion"
J. Phys. Chem. C 2018, 122 (46), 26315–26325.     (DOI 10.1021/acs.jpcc.8b06581 ) ⭳ Bib
Uses TRAVIS for SDF.
198 P. Ray, A. Balducci, B. Kirchner:
"Molecular Dynamics Simulations of Lithium-Doped Ionic-Liquid Electrolytes"
J. Phys. Chem. B 2018, 122 (46), 10535–10547.     (DOI 10.1021/acs.jpcb.8b06022 ) ⭳ Bib
Uses TRAVIS for RDF, NI, Aggr, MSD.
197 P. Kumari, Shobhna, S. Kaur, H. K. Kashyap:
"Influence of Hydration on the Structure of Reline Deep Eutectic Solvent: A Molecular Dynamics Study"
ACS Omega 2018, 3 (11), 15246–15255.     (DOI 10.1021/acsomega.8b02447 ) ⭳ Bib
Uses TRAVIS for SDF.
196 R. Verma, M. Mohan, V. V. Goud, T. Banerjee:
"Operational Strategies and Comprehensive Evaluation of Menthol Based Deep Eutectic Solvent for the Extraction of Lower Alcohols from Aqueous Media"
ACS Sustainable Chem. Eng. 2018, 6 (12), 16920–16932.     (DOI 10.1021/acssuschemeng.8b04255 ) ⭳ Bib
Uses TRAVIS for SDF.
195 W. Zhang, J. Maul, D. Vulpe, P. Z. Moghadam, D. Fairen-Jimenez, D. M. Mittleman, J. A. Zeitler, A. Erba, M. T. Ruggiero:
"Probing the Mechanochemistry of Metal–Organic Frameworks with Low-Frequency Vibrational Spectroscopy"
J. Phys. Chem. C 2018, 122 (48), 27442–27450.     (DOI 10.1021/acs.jpcc.8b08334 ) ⭳ Bib
Uses TRAVIS for Spec.
194 J. C. C. Santos, F. R. Negreiros, L. S. Pedroza, G. M. Dalpian, P. B. Miranda:
"Interaction of Water with the Gypsum (010) Surface: Structure and Dynamics from Nonlinear Vibrational Spectroscopy and ab initio Molecular Dynamics"
J. Am. Chem. Soc. 2018, 140 (49), 17141–17152.     (DOI 10.1021/jacs.8b09907 ) ⭳ Bib
Uses TRAVIS for Spec.

— 2017 —

193 A. Taubert, R. Löbbicke, B. Kirchner, F. Leroux:
"First Examples of Organosilica-Based Ionogels: Synthesis and Electrochemical Behavior"
Beilstein J. Nanotechnol. 2017, 8, 736–751.     (DOI 10.3762/bjnano.8.77 ) ⭳ Bib
192 S. I. Lall-Ramnarine, M. Zhao, C. Rodriguez, R. Fernandez, N. Zmich, E. D. Fernandez, S. B. Dhiman, E. W. Castner, J. F. Wishart:
"Connecting Structural and Transport Properties of Ionic Liquids with Cationic Oligoether Chains"
J. Electrochem. Soc. 2017, 164 (8), H5247–H5262.     (DOI 10.1149/2.0371708jes ) ⭳ Bib
Uses TRAVIS for RDF, SDF, SFac.
191 M. Macchiagodena, G. D. Frate, G. Brancato, B. Chandramouli, G. Mancini, V. Barone:
"Computational Study of the DPAP Molecular Rotor in Various Environments: From Force Field Development to Molecular Dynamics Simulations and Spectroscopic Calculations"
Phys. Chem. Chem. Phys. 2017, 19 (45), 30590–30602.     (DOI 10.1039/C7CP04688J ) ⭳ Bib
Uses TRAVIS for RDF, MSD, RDyn.
190 S. A. Pylaeva, H. Elgabarty, D. Sebastiani, P. M. Tolstoy:
"Symmetry and Dynamics of FHF− Anion in Vacuum, in CD2Cl2 and in CCl4. Ab initio MD Study of Fluctuating Solvent–Solute Hydrogen and Halogen Bonds"
Phys. Chem. Chem. Phys. 2017, 19 (38), 26107–26120.     (DOI 10.1039/C7CP04493C ) ⭳ Bib
Uses TRAVIS for RDF, CDF, Power, NC.
189 P. G. Takis, K. D. Papavasileiou, L. D. Peristeras, G. C. Boulougouris, V. S. Melissas, A. N. Troganis:
"Unscrambling Micro-solvation of –COOH and –NH Groups in Neat Dimethyl Sulfoxide: Insights from 1 H-NMR Spectroscopy and Computational Studies"
Phys. Chem. Chem. Phys. 2017, 19 (21), 13710–13722.     (DOI 10.1039/C7CP01592E ) ⭳ Bib
Uses TRAVIS for SDF.
188 M. Campetella, M. Montagna, L. Gontrani, E. Scarpellini, E. Bodo:
"Unexpected Proton Mobility in the Bulk Phase of Cholinium-Based Ionic Liquids: New Insights from Theoretical Calculations"
Phys. Chem. Chem. Phys. 2017, 19 (19), 11869–11880.     (DOI 10.1039/C7CP01050H ) ⭳ Bib
Uses TRAVIS for RDF, SFac.
187 V. K. Yadav, M. L. Klein:
"Probing the Dynamics of N-Methylacetamide in Methanol via ab initio Molecular Dynamics"
Phys. Chem. Chem. Phys. 2017, 19 (20), 12868–12875.     (DOI 10.1039/C7CP00690J ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Power, Spec.
186 S. Biswas, B. S. Mallik:
"Time-Dependent Vibrational Spectral Analysis of First Principles Trajectory of Methylamine with Wavelet Transform"
Phys. Chem. Chem. Phys. 2017, 19 (15), 9912–9922.     (DOI 10.1039/C7CP00412E ) ⭳ Bib
185 L. Gontrani, E. Scarpellini, R. Caminiti, M. Campetella:
"Bio Ionic Liquids and Water Mixtures: A Structural Study"
RSC Adv. 2017, 7 (31), 19338–19344.     (DOI 10.1039/C6RA28545G ) ⭳ Bib
Uses TRAVIS for CDF, Aggr.
184 T. D. N. Reddy, B. S. Mallik:
"Protic Ammonium Carboxylate Ionic Liquids: Insight into Structure, Dynamics and Thermophysical Properties by Alkyl Group Functionalization"
Phys. Chem. Chem. Phys. 2017, 19 (16), 10358–10370.     (DOI 10.1039/C6CP08884H ) ⭳ Bib
Uses TRAVIS for SDF.
183 S. Zahn:
"Deep Eutectic Solvents: Similia Similibus Solvuntur?"
Phys. Chem. Chem. Phys. 2017, 19 (5), 4041–4047.     (DOI 10.1039/C6CP08017K ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, Aggr.
182 V. Agieienko, D. Horinek, R. Buchner:
"Hydration and Self-Aggregation of a Neutral Cosolute from Dielectric Relaxation Spectroscopy and MD Simulations: The Case of 1,3-Dimethylurea"
Phys. Chem. Chem. Phys. 2017, 19 (1), 219–230.     (DOI 10.1039/C6CP07407C ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, Aggr.
181 U. Salma, M. Usula, R. Caminiti, L. Gontrani, N. V. Plechkova, K. R. Seddon:
"X-Ray and Molecular Dynamics Studies of Butylammonium Butanoate–Water Binary Mixtures"
Phys. Chem. Chem. Phys. 2017, 19 (3), 1975–1981.     (DOI 10.1039/C6CP06860J ) ⭳ Bib
180 B. Koeppe, S. A. Pylaeva, C. Allolio, D. Sebastiani, E. T. J. Nibbering, G. S. Denisov, H.-H. Limbach, P. M. Tolstoy:
"Polar Solvent Fluctuations Drive Proton Transfer in Hydrogen Bonded Complexes of Carboxylic Acid with Pyridines: NMR, IR and ab initio MD Study"
Phys. Chem. Chem. Phys. 2017, 19 (2), 1010–1028.     (DOI 10.1039/C6CP06677A ) ⭳ Bib
Uses TRAVIS for Power, NC.
179 A. Giełdoń, M. Bobrowski, A. Bielicka-Giełdoń, C. Czaplewski:
"Theoretical Calculation of the Physico-Chemical Properties of 1-Butyl-4-methylpyridinium Based Ionic Liquids"
J. Mol. Liq. 2017, 225, 467–474.     (DOI 10.1016/j.molliq.2016.11.087 ) ⭳ Bib
Uses TRAVIS for SDF.
178 A. Mariani, M. Campetella, C. Fasolato, M. Daniele, F. Capitani, L. Bencivenni, P. Postorino, S. Lupi, R. Caminiti, L. Gontrani:
"A Joint Experimental and Computational Study on Ethylammonium Nitrate-Ethylene Glycol 1:1 Mixture. Structural, Kinetic, Dynamic and Spectroscopic Properties"
J. Mol. Liq. 2017, 226, 2–8.     (DOI 10.1016/j.molliq.2016.08.043 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, Aggr.
177 O. Russina, A. Triolo:
"Ionic Liquids and Neutron Scattering"
Experimental Methods in the Physical Sciences 2017, 49, 213–278.     (DOI 10.1016/B978-0-12-805324-9.00004-2 ) ⭳ Bib
176 G. Raabe:
"Thermophysical and Structural Properties from Molecular Simulation"
Molecular Simulation Studies on Thermophysical Properties 2017, 191–256.     (DOI 10.1007/978-981-10-3545-6_7 ) ⭳ Bib
175 M. Thomas:
"Theoretical Modeling of Vibrational Spectra in the Liquid Phase"
Springer Theses 2017.     (DOI 10.1007/978-3-319-49628-3_1 ) ⭳ Bib
174 R. Elfgen, O. Hollóczki, P. Ray, M. F. Groh, M. Ruck, B. Kirchner:
"Theoretical Investigation of the Te4Br2 Molecule in Ionic Liquids"
Z. Anorg. Allg. Chem. 2017, 643 (1), 41–52.     (DOI 10.1002/zaac.201600342 ) ⭳ Bib
Uses TRAVIS for RDF.
173 S. Biswas, B. S. Mallik:
"Ultrafast Vibrational Spectroscopy of Aqueous Solution of Methylamine from First Principles MD Simulations"
ChemistrySelect 2017, 2 (1), 74–83.     (DOI 10.1002/slct.201601391 ) ⭳ Bib
172 O. W. Kgagodi, F. Mbaiwa:
"Molecular Dynamics Study of 2,2′-Difurylmethane and n-Propanol Binary Mixture"
J. Mol. Liq. 2017, 227, 366–372.     (DOI 10.1016/j.molliq.2016.10.128 ) ⭳ Bib
171 A. G. Reveco-Chilla, L. M. Valenzuela, J. M. del Valle, E. J. Maginn:
"Use of Molecular Dynamics Simulations to Estimate the Solubility of Menadione in Supercritical CO2 Using Chrastil's Model"
Fluid Phase Equilib. 2017, 433, 112–118.     (DOI 10.1016/j.fluid.2016.10.017 ) ⭳ Bib
Uses TRAVIS for SDF.
170 C. C. Wang, J. Y. Tan, L. H. Liu:
"Ab initio Molecular Dynamics Study of Temperature and Pressure-Dependent Infrared Dielectric Functions of Liquid Methanol"
AIP Adv. 2017, 7 (3), 35115.     (DOI 10.1063/1.4978899 ) ⭳ Bib
169 T. C. Lourenço, S. Aparicio, G. C. Costa, L. T. Costa:
"Local Environment Structure and Dynamics of CO2 in the 1-Ethyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide and Related Ionic Liquids"
J. Chem. Phys. 2017, 146 (10), 104502.     (DOI 10.1063/1.4977786 ) ⭳ Bib
168 C. E. S. Bernardes:
"AGGREGATES: Finding Structures in Simulation Results of Solutions"
J. Comput. Chem. 2017, 38 (10), 753–765.     (DOI 10.1002/jcc.24735 ) ⭳ Bib
167 V. A. Koverga, O. M. Korsun, O. N. Kalugin, B. A. Marekha, A. Idrissi:
"A New Potential Model for Acetonitrile: Insight into the Local Structure Organization"
J. Mol. Liq. 2017, 233, 251–261.     (DOI 10.1016/j.molliq.2017.03.025 ) ⭳ Bib
166 M. Macchiagodena, G. Mancini, M. Pagliai, G. D. Frate, V. Barone:
"Fine-Tuning of Atomic Point Charges: Classical Simulations of Pyridine in Different Environments"
Chem. Phys. Lett. 2017, 677, 120–126.     (DOI 10.1016/j.cplett.2017.04.004 ) ⭳ Bib
165 M. H. Ghatee, M. Bahrami:
"Emergence of Innovative Properties by Replacement of Nitrogen Atom with Phosphorus Atom in Quaternary Ammonium Ionic Liquids: Insights from ab initio Calculations and MD Simulations"
Chem. Phys. 2017, 490, 92–105.     (DOI 10.1016/j.chemphys.2017.04.005 ) ⭳ Bib
Uses TRAVIS for SDF.
164 J. Kiefer, K. Noack, T. C. Penna, M. C. C. Ribeiro, H. Weber, B. Kirchner:
"Vibrational Signatures of Anionic Cyano Groups in Imidazolium Ionic Liquids"
Vib. Spectrosc. 2017, 91, 141–146.     (DOI 10.1016/j.vibspec.2016.05.004 ) ⭳ Bib
Uses TRAVIS for Power, Spec.
163 G. Cametti, T. Armbruster, J. Hermann, S. Churakov:
"Crystal Structure and Phase Transition in Noelbensonite: A Multi-Methodological Study"
Phys. Chem. Miner. 2017, 44 (7), 485–496.     (DOI 10.1007/s00269-017-0876-3 ) ⭳ Bib
Uses TRAVIS for RDF, NI, Spec.
162 M. Campetella, M. Macchiagodena, L. Gontrani, B. Kirchner:
"Effect of Alkyl Chain Length in Protic Ionic Liquids: An AIMD Perspective"
Mol. Phys. 2017, 115 (13), 1582–1589.     (DOI 10.1080/00268976.2017.1308027 ) ⭳ Bib
Uses TRAVIS for NI, Aggr.
161 A. Korotkevich, D. S. Firaha, A. A. H. Pádua, B. Kirchner:
"Ab initio Molecular Dynamics Simulations of SO2 Solvation in Choline Chloride/Glycerol Deep Eutectic Solvent"
Fluid Phase Equilib. 2017, 448, 59–68.     (DOI 10.1016/j.fluid.2017.03.024 ) ⭳ Bib
Uses TRAVIS for RDF, NI.
160 L. Gontrani, R. Caminiti, U. Salma, M. Campetella:
"A Structural and Theoretical Study of the Alkylammonium Nitrates Forefather: Liquid Methylammonium Nitrate"
Chem. Phys. Lett. 2017, 684, 304–309.     (DOI 10.1016/j.cplett.2017.07.017 ) ⭳ Bib
Uses TRAVIS for Aggr.
159 T. P. Pollard, T. L. Beck:
"Structure and Polarization near the Li+ Ion in Ethylene and Propylene Carbonates"
J. Chem. Phys. 2017, 147 (16), 161710.     (DOI 10.1063/1.4992788 ) ⭳ Bib
158 Z. Pouramini, A. Mohebbi, M. H. Kowsari:
"Atomistic Insights into the Thermodynamics, Structure, and Dynamics of Ionic Liquid 1-Hexyl-3-methylimidazolium Hexafluorophosphate via Molecular Dynamics Study"
J. Mol. Liq. 2017, 246, 39–47.     (DOI 10.1016/j.molliq.2017.09.043 ) ⭳ Bib
157 L. Gontrani, F. Leonelli, M. Campetella:
"An X-Ray and Computational Study of Liquid Pentylammonium Nitrate"
Chem. Phys. Lett. 2017, 687, 38–43.     (DOI 10.1016/j.cplett.2017.08.068 ) ⭳ Bib
Uses TRAVIS for Aggr.
156 X.-Y. Guo, C. Peschel, T. Watermann, G. Rudorff, D. Sebastiani:
"Cluster Formation of Polyphilic Molecules Solvated in a DPPC Bilayer"
Polymers 2017, 9 (12), 488.     (DOI 10.3390/polym9100488 ) ⭳ Bib
Uses TRAVIS for RDF, DProf, MSD.
155 C. Peschel, M. Brehm, D. Sebastiani:
"Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7)"
Polymers 2017, 9 (12), 445.     (DOI 10.3390/polym9090445 ) ⭳ Bib
Uses TRAVIS for RDF.
154 V. K. Yadav:
"Formaldehyde-Mediated Spectroscopic Properties of Heavy Water from First Principles Simulation"
Comput. Theor. Chem. 2017, 1122, 9–15.     (DOI 10.1016/j.comptc.2017.10.009 ) ⭳ Bib
Uses TRAVIS for CDF, Aggr, Power.
153 M. Gług, M. Z. Brela, M. Boczar, A. M. Turek, Ł. Boda, M. J. Wójcik, T. Nakajima, Y. Ozaki:
"Infrared Spectroscopy and Born–Oppenheimer Molecular Dynamics Simulation Study on Deuterium Substitution in the Crystalline Benzoic Acid"
J. Phys. Chem. B 2017, 121 (3), 479–489.     (DOI 10.1021/acs.jpcb.6b10617 ) ⭳ Bib
Uses TRAVIS for Power, NC.
152 J. Noroozi, A. S. Paluch:
"Microscopic Structure and Solubility Predictions of Multifunctional Solids in Supercritical Carbon Dioxide: A Molecular Simulation Study"
J. Phys. Chem. B 2017, 121 (7), 1660–1674.     (DOI 10.1021/acs.jpcb.6b12390 ) ⭳ Bib
151 A. T. Nasrabadi, L. D. Gelb:
"Structural and Transport Properties of Tertiary Ammonium Triflate Ionic Liquids: A Molecular Dynamics Study"
J. Phys. Chem. B 2017, 121 (8), 1908–1921.     (DOI 10.1021/acs.jpcb.6b12418 ) ⭳ Bib
Uses TRAVIS for SDF.
150 E. Sedghamiz, M. Moosavi:
"Tricationic Ionic Liquids: Structural and Dynamical Properties via Molecular Dynamics Simulations"
J. Phys. Chem. B 2017, 121 (8), 1877–1892.     (DOI 10.1021/acs.jpcb.6b10766 ) ⭳ Bib
Uses TRAVIS for SDF.
149 O. Hollóczki, A. Berkessel, J. Mars, M. Mezger, A. Wiebe, S. R. Waldvogel, B. Kirchner:
"The Catalytic Effect of Fluoroalcohol Mixtures Depends on Domain Formation"
ACS Catal. 2017, 7 (3), 1846–1852.     (DOI 10.1021/acscatal.6b03090 ) ⭳ Bib
Uses TRAVIS for RDF.
148 S. Luber:
"Raman Optical Activity Spectra from Density Functional Perturbation Theory and Density-Functional-Theory-Based Molecular Dynamics"
J. Chem. Theory Comput. 2017, 13 (3), 1254–1262.     (DOI 10.1021/acs.jctc.6b00820 ) ⭳ Bib
Uses TRAVIS for Spec.
147 S. Gehrke, K. Schmitz, O. Hollóczki:
"Is Carbene Formation Necessary for Dissolving Cellulose in Ionic Liquids?"
J. Phys. Chem. B 2017, 121 (17), 4521–4529.     (DOI 10.1021/acs.jpcb.7b00631 ) ⭳ Bib
Uses TRAVIS for RDF, Aggr.
146 E. I. Izgorodina, Z. L. Seeger, D. L. A. Scarborough, S. Y. S. Tan:
"Quantum Chemical Methods for the Prediction of Energetic, Physical, and Spectroscopic Properties of Ionic Liquids"
Chem. Rev. 2017, 117 (10), 6696–6754.     (DOI 10.1021/acs.chemrev.6b00528 ) ⭳ Bib
145 V. H. Paschoal, L. F. O. Faria, M. C. C. Ribeiro:
"Vibrational Spectroscopy of Ionic Liquids"
Chem. Rev. 2017, 117 (10), 7053–7112.     (DOI 10.1021/acs.chemrev.6b00461 ) ⭳ Bib
144 P. Ray, T. Vogl, A. Balducci, B. Kirchner:
"Structural Investigations on Lithium-Doped Protic and Aprotic Ionic Liquids"
J. Phys. Chem. B 2017, 121 (20), 5279–5292.     (DOI 10.1021/acs.jpcb.7b02636 ) ⭳ Bib
143 D. S. Firaha, A. V. Gibalova, O. Hollóczki:
"Basic Phosphonium Ionic Liquids as Wittig Reagents"
ACS Omega 2017, 2 (6), 2901–2911.     (DOI 10.1021/acsomega.7b00230 ) ⭳ Bib
Uses TRAVIS for RDF.
142 M. Brehm, M. Thomas:
"Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations"
J. Phys. Chem. Lett. 2017, 8 (14), 3409–3414.     (DOI 10.1021/acs.jpclett.7b01616 ) ⭳ Bib
Uses TRAVIS for Spec.
141 A. Mariani, R. Caminiti, F. Ramondo, G. Salvitti, F. Mocci, L. Gontrani:
"Inhomogeneity in Ethylammonium Nitrate–Acetonitrile Binary Mixtures: The Highest “low Q Excess” Reported to Date"
J. Phys. Chem. Lett. 2017, 8 (15), 3512–3522.     (DOI 10.1021/acs.jpclett.7b01244 ) ⭳ Bib
140 H. Khakan, S. Yeganegi:
"Molecular Dynamics Simulations of Amide Functionalized Imidazolium Bis(trifluoromethanesulfonyl)imide Dicationic Ionic Liquids"
J. Phys. Chem. B 2017, 121 (31), 7455–7463.     (DOI 10.1021/acs.jpcb.7b03917 ) ⭳ Bib
139 M. Torkzadeh, M. Moosavi:
"Nanoscopic Study on Aliphatic Choline-Based Naphthenic Acid Ionic Liquids: Structural and Dynamical Properties"
J. Phys. Chem. B 2017, 121 (33), 7946–7962.     (DOI 10.1021/acs.jpcb.7b05008 ) ⭳ Bib
Uses TRAVIS for SDF.
138 M. Brehm, G. Saddiq, T. Watermann, D. Sebastiani:
"Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers"
J. Phys. Chem. B 2017, 121 (35), 8311–8321.     (DOI 10.1021/acs.jpcb.7b06520 ) ⭳ Bib
Uses TRAVIS for RDF, DProf, MSD, Order.
137 S. Yadav, A. Choudhary, A. Chandra:
"A First-Principles Molecular Dynamics Study of the Solvation Shell Structure, Vibrational Spectra, Polarity, and Dynamics around a Nitrate Ion in Aqueous Solution"
J. Phys. Chem. B 2017, 121 (38), 9032–9044.     (DOI 10.1021/acs.jpcb.7b06809 ) ⭳ Bib
Uses TRAVIS for SDF.
136 L. F. O. Faria, V. H. Paschoal, T. A. Lima, F. F. Ferreira, R. S. Freitas, M. C. C. Ribeiro:
"Local Order–Disorder Transition Driving by Structural Heterogeneity in a Benzyl Functionalized Ionic Liquid"
J. Phys. Chem. B 2017, 121 (42), 9902–9909.     (DOI 10.1021/acs.jpcb.7b08829 ) ⭳ Bib
Uses TRAVIS for SDF.
135 D. N. R. Thummuru, B. S. Mallik:
"Structure and Dynamics of Hydroxyl-Functionalized Protic Ammonium Carboxylate Ionic Liquids"
J. Phys. Chem. A 2017, 121 (42), 8097–8107.     (DOI 10.1021/acs.jpca.7b05995 ) ⭳ Bib
134 B. Doherty, X. Zhong, S. Gathiaka, B. Li, O. Acevedo:
"Revisiting OPLS Force Field Parameters for Ionic Liquid Simulations"
J. Chem. Theory Comput. 2017, 13 (12), 6131–6145.     (DOI 10.1021/acs.jctc.7b00520 ) ⭳ Bib
133 R. Elfgen, O. Hollóczki, B. Kirchner:
"A Molecular Level Understanding of Template Effects in Ionic Liquids"
Acc. Chem. Res. 2017, 50 (12), 2949–2957.     (DOI 10.1021/acs.accounts.7b00436 ) ⭳ Bib
Uses TRAVIS for SDF, CDF, Domain.

— 2016 —

132 P. Prakash, A. Venkatnathan:
"Molecular Mechanism of CO2 Absorption in Phosphonium Amino Acid Ionic Liquid"
RSC Adv. 2016, 6 (60), 55438–55443.     (DOI 10.1039/C6RA09577A ) ⭳ Bib
Uses TRAVIS for SDF.
131 O. Russina, S. D. Santis, L. Gontrani:
"Micro- and Mesoscopic Structural Features of a Bio-Based Choline-Amino Acid Ionic Liquid"
RSC Adv. 2016, 6 (41), 34737–34743.     (DOI 10.1039/C6RA02142E ) ⭳ Bib
130 S. Satpathi, M. Kulkarni, A. Mukherjee, P. Hazra:
"Ionic Liquid Induced G-Quadruplex Formation and Stabilization: Spectroscopic and Simulation Studies"
Phys. Chem. Chem. Phys. 2016, 18 (43), 29740–29746.     (DOI 10.1039/C6CP05732B ) ⭳ Bib
Uses TRAVIS for SDF.
129 S. Borah, P. P. Kumar:
"Ab initio Molecular Dynamics Study of Se(IV) Species in Aqueous Environment"
Phys. Chem. Chem. Phys. 2016, 18 (38), 26755–26763.     (DOI 10.1039/C6CP04725D ) ⭳ Bib
Uses TRAVIS for SDF, Power.
128 M. Macchiagodena, G. Mancini, M. Pagliai, V. Barone:
"Accurate Prediction of Bulk Properties in Hydrogen Bonded Liquids: Amides as Case Studies"
Phys. Chem. Chem. Phys. 2016, 18 (36), 25342–25354.     (DOI 10.1039/C6CP04666E ) ⭳ Bib
127 B. Docampo-Álvarez, V. Gómez-González, T. Méndez-Morales, J. R. Rodríguez, E. López-Lago, O. Cabeza, L. J. Gallego, L. M. Varela:
"Molecular Dynamics Simulations of Mixtures of Protic and Aprotic Ionic Liquids"
Phys. Chem. Chem. Phys. 2016, 18 (34), 23932–23943.     (DOI 10.1039/C6CP03700C ) ⭳ Bib
Uses TRAVIS for SDF.
126 H. M. Stowe, E. Paek, G. S. Hwang:
"First-Principles Assessment of CO2 Capture Mechanisms in Aqueous Piperazine Solution"
Phys. Chem. Chem. Phys. 2016, 18 (36), 25296–25307.     (DOI 10.1039/C6CP03584A ) ⭳ Bib
125 M. L. S. Batista, H. Passos, B. J. M. Henriques, E. J. Maginn, S. P. Pinho, M. G. Freire, J. R. B. Gomes, J. A. P. Coutinho:
"Why Are Some Cyano-Based Ionic Liquids Better Glucose Solvents Than Water?"
Phys. Chem. Chem. Phys. 2016, 18 (28), 18958–18970.     (DOI 10.1039/C6CP02538B ) ⭳ Bib
Uses TRAVIS for SDF.
124 F. Lo Celso, B. Aoun, A. Triolo, O. Russina:
"Liquid Structure of Dibutyl Sulfoxide"
Phys. Chem. Chem. Phys. 2016, 18 (23), 15980–15987.     (DOI 10.1039/C6CP02335E ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, SFac, MSD, RDyn.
123 S. Borah, P. P. Kumar:
"Ab initio Molecular Dynamics Investigation of Structural, Dynamic and Spectroscopic Aspects of Se(VI) Species in the Aqueous Environment"
Phys. Chem. Chem. Phys. 2016, 18 (21), 14561–14568.     (DOI 10.1039/C6CP01835A ) ⭳ Bib
Uses TRAVIS for SDF.
122 M. Fakhraee, M. R. Gholami:
"Probing the Effects of the Ester Functional Group, Alkyl Side Chain Length and Anions on the Bulk Nanostructure of Ionic Liquids: A Computational Study"
Phys. Chem. Chem. Phys. 2016, 18 (14), 9734–9751.     (DOI 10.1039/C5CP07057K ) ⭳ Bib
121 A. Mariani, R. Caminiti, M. Campetella, L. Gontrani:
"Pressure-Induced Mesoscopic Disorder in Protic Ionic Liquids: First Computational Study"
Phys. Chem. Chem. Phys. 2016, 18 (4), 2297–2302.     (DOI 10.1039/C5CP06800B ) ⭳ Bib
Uses TRAVIS for SDF, Domain.
120 O. Hollóczki:
"Unveiling the Peculiar Hydrogen Bonding Behavior of Solvated N-Heterocyclic Carbenes"
Phys. Chem. Chem. Phys. 2016, 18 (1), 126–140.     (DOI 10.1039/C5CP05369B ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, Aggr.
119 R. V. Vaz, J. R. B. Gomes, C. M. Silva:
"Molecular Dynamics Simulation of Diffusion Coefficients and Structural Properties of Ketones in Supercritical CO2 at Infinite Dilution"
J. Supercrit. Fluids 2016, 107, 630–638.     (DOI 10.1016/j.supflu.2015.07.025 ) ⭳ Bib
Uses TRAVIS for SDF.
118 Y. Crespo, A. Hassanali:
"Characterizing the Local Solvation Environment of OH- in Water Clusters with AIMD"
J. Chem. Phys. 2016, 144 (7), 74304.     (DOI 10.1063/1.4941107 ) ⭳ Bib
117 R. T. Ley, A. S. Paluch:
"Understanding the Large Solubility of Lidocaine in 1-n-Butyl-3-methylimidazolium Based Ionic Liquids Using Molecular Simulation"
J. Chem. Phys. 2016, 144 (8), 84501.     (DOI 10.1063/1.4942025 ) ⭳ Bib
Uses TRAVIS for SDF.
116 M. Campetella, E. Bodo, M. Montagna, S. D. Santis, L. Gontrani:
"Theoretical Study of Ionic Liquids Based on the Cholinium Cation. Ab initio Simulations of their Condensed Phases"
J. Chem. Phys. 2016, 144 (10), 104504.     (DOI 10.1063/1.4943197 ) ⭳ Bib
Uses TRAVIS for RDF, SFac.
115 T. A. Lima, V. H. Paschoal, L. F. O. Faria, M. C. C. Ribeiro, C. Giles:
"Comparing Two Tetraalkylammonium Ionic Liquids. I. Liquid Phase Structure"
J. Chem. Phys. 2016, 144 (22), 224504.     (DOI 10.1063/1.4953414 ) ⭳ Bib
114 O. V. Oliveira, A. S. Paluch, L. T. Costa:
"A Molecular Understanding of the Phase-Behavior of Thiophene in the Ionic Liquid [C4MIm]+[BF4]− for Extraction from Petroleum Streams"
Fuel 2016, 175, 225–231.     (DOI 10.1016/j.fuel.2016.02.016 ) ⭳ Bib
Uses TRAVIS for SDF.
113 D. S. Firaha, B. Kirchner:
"Tuning the Carbon Dioxide Absorption in Amino Acid Ionic Liquids"
ChemSusChem 2016, 9 (13), 1591–1599.     (DOI 10.1002/cssc.201600126 ) ⭳ Bib
Uses TRAVIS for CDF.
112 M. Campetella, D. Bovi, R. Caminiti, L. Guidoni, L. Bencivenni, L. Gontrani:
"Structural and Vibrational Study of 2-Methoxyethylammonium Nitrate (2-OMeEAN): Interpretation of Experimental Results with ab initio Molecular Dynamics"
J. Chem. Phys. 2016, 145 (2), 24507.     (DOI 10.1063/1.4956459 ) ⭳ Bib
Uses TRAVIS for CDF.
111 K. B. Dhungana, L. F. O. Faria, B. Wu, M. Liang, M. C. C. Ribeiro, C. J. Margulis, E. W. Castner:
"Structure of Cyano-Anion Ionic Liquids: X-Ray Scattering and Simulations"
J. Chem. Phys. 2016, 145 (2), 24503.     (DOI 10.1063/1.4955186 ) ⭳ Bib
Uses TRAVIS for SDF.
110 M. Yamaguchi, A. Ohira:
"Ab initio Molecular Dynamics Simulation of Infrared Absorption Spectra of Crystalline Sulfuric Acid Mono- and Tetra-Hydrates"
Comput. Theor. Chem. 2016, 1089, 54–58.     (DOI 10.1016/j.comptc.2016.05.009 ) ⭳ Bib
Uses TRAVIS for RDF, Power, Spec.
109 A. R. Zolghadr, M. H. Ghatee, F. Moosavi:
"The Effect of Various Quantum Mechanically Derived Partial Atomic Charges on the Bulk Properties of Chloride-Based Ionic Liquids"
Chem. Phys. 2016, 475, 23–31.     (DOI 10.1016/j.chemphys.2016.05.022 ) ⭳ Bib
Uses TRAVIS for SDF.
108 H. Weber, B. Kirchner:
"Ionic Liquid Induced Band Shift of Titanium Dioxide"
ChemSusChem 2016, 9 (17), 2505–2514.     (DOI 10.1002/cssc.201600844 ) ⭳ Bib
107 B. Wu, H. Shirota, S. I. Lall-Ramnarine, E. W. Castner:
"Structure of Ionic Liquids with Cationic Silicon-Substitutions"
J. Chem. Phys. 2016, 145 (11), 114501.     (DOI 10.1063/1.4962257 ) ⭳ Bib
Uses TRAVIS for SDF.
106 G. M. C. Silva, P. Morgado, J. D. Haley, V. M. T. Montoya, C. McCabe, L. F. G. Martins, E. J. M. Filipe:
"Vapor Pressure and Liquid Density of Fluorinated Alcohols: Experimental, Simulation and GC-SAFT-VR Predictions"
Fluid Phase Equilib. 2016, 425, 297–304.     (DOI 10.1016/j.fluid.2016.06.011 ) ⭳ Bib
105 A. Mariani, P. Ballirano, F. Angiolari, R. Caminiti, L. Gontrani:
"Does High Pressure Induce Structural Reorganization in Linear Alcohols? A Computational Answer"
ChemPhysChem 2016, 17 (19), 3023–3029.     (DOI 10.1002/cphc.201600268 ) ⭳ Bib
Uses TRAVIS for CDF.
104 A. Kalinko, M. Bauer, J. Timoshenko, A. Kuzmin:
"Molecular Dynamics and Reverse Monte Carlo Modeling of Scheelite-Type AWO4 (a = Ca, Sr, Ba) WL3-Edge EXAFS Spectra"
Phys. Scr. 2016, 91 (11), 114001.     (DOI 10.1088/0031-8949/91/11/114001 ) ⭳ Bib
103 A. R. Zolghadr, M. H. Dokoohaki:
"Self-Assembly of Neuroprotective Carbazolium Based Small Molecules at Octane/Water Interface: A Simulation Investigation"
Chem. Phys. 2016, 480, 1–11.     (DOI 10.1016/j.chemphys.2016.10.008 ) ⭳ Bib
Uses TRAVIS for CDF.
102 M. Yamaguchi, A. Ohira:
"Ab initio Molecular Dynamics Simulation of Infrared Absorption Spectra of H3O+ and H5O2+ in Nonaqueous Solutions of Trifluoromethanesulfonic Acid Hydrates"
J. Solution Chem. 2016, 45 (11), 1548–1559.     (DOI 10.1007/s10953-016-0503-9 ) ⭳ Bib
Uses TRAVIS for Spec.
101 S. Zahn, B. Kirchner, D. Mollenhauer:
"Charge Spreading in Deep Eutectic Solvents"
ChemPhysChem 2016, 17 (21), 3354–3358.     (DOI 10.1002/cphc.201600348 ) ⭳ Bib
Uses TRAVIS for RDF.
100 D. Scuderi, E. Bodo, B. Chiavarino, S. Fornarini, M. E. Crestoni:
"Amino Acid Oxidation: A Combined Study of Cysteine Oxo Forms by IRMPD Spectroscopy and Simulations"
Chem. Eur. J 2016, 22 (48), 17239–17250.     (DOI 10.1002/chem.201603298 ) ⭳ Bib
Uses TRAVIS for RDF, Power.
99 D. S. Firaha, M. Thomas, O. Hollóczki, M. Korth, B. Kirchner:
"Can Dispersion Corrections Annihilate the Dispersion-Driven Nano-Aggregation of Non-Polar Groups? An ab initio Molecular Dynamics Study of Ionic Liquid Systems"
J. Chem. Phys. 2016, 145 (20), 204502.     (DOI 10.1063/1.4967861 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, MSD, Domain, Spec.
98 J. Brugger, W. Liu, B. Etschmann, Y. Mei, D. M. Sherman, D. Testemale:
"A Review of the Coordination Chemistry of Hydrothermal Systems, or do Coordination Changes Make Ore Deposits?"
Chem. Geol. 2016, 447, 219–253.     (DOI 10.1016/j.chemgeo.2016.10.021 ) ⭳ Bib
Uses TRAVIS for SDF.
97 B. Wu, Y. Yamashita, T. Endo, K. Takahashi, E. W. Castner:
"Structure and Dynamics of Ionic Liquids: Trimethylsilylpropyl-Substituted Cations and Bis(sulfonyl)amide Anions"
J. Chem. Phys. 2016, 145 (24), 244506.     (DOI 10.1063/1.4972410 ) ⭳ Bib
Uses TRAVIS for SDF.
96 M. Thomas, B. Kirchner:
"Classical Magnetic Dipole Moments for the Simulation of Vibrational Circular Dichroism by ab initio Molecular Dynamics"
J. Phys. Chem. Lett. 2016, 7 (3), 509–513.     (DOI 10.1021/acs.jpclett.5b02752 ) ⭳ Bib
Uses TRAVIS for Spec.
95 A. S. Paluch, T. C. Lourenço, F. Han, L. T. Costa:
"Understanding the Solubility of Acetaminophen in 1-n-Alkyl-3-methylimidazolium-Based Ionic Liquids Using Molecular Simulation"
J. Phys. Chem. B 2016, 120 (13), 3360–3369.     (DOI 10.1021/acs.jpcb.5b11648 ) ⭳ Bib
Uses TRAVIS for SDF.
94 B. A. Marekha, V. A. Koverga, E. Chesneau, O. N. Kalugin, T. Takamuku, P. Jedlovszky, A. Idrissi:
"Local Structure in Terms of Nearest-Neighbor Approach in 1-Butyl-3-methylimidazolium-Based Ionic Liquids: MD Simulations"
J. Phys. Chem. B 2016, 120 (22), 5029–5041.     (DOI 10.1021/acs.jpcb.6b04066 ) ⭳ Bib
93 P. Ray, S. Dohm, T. Husch, C. Schütter, K. A. Persson, A. Balducci, B. Kirchner, M. Korth:
"Insights into Bulk Electrolyte Effects on the Operative Voltage of Electrochemical Double-Layer Capacitors"
J. Phys. Chem. C 2016, 120 (23), 12325–12336.     (DOI 10.1021/acs.jpcc.6b00891 ) ⭳ Bib
92 C. Zhang, J. Hutter, M. Sprik:
"Computing the Kirkwood G-Factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water"
J. Phys. Chem. Lett. 2016, 7 (14), 2696–2701.     (DOI 10.1021/acs.jpclett.6b01127 ) ⭳ Bib
91 P. Morgado, A. R. Garcia, L. M. Ilharco, J. Marcos, M. Anastácio, L. F. G. Martins, E. J. M. Filipe:
"Liquid Mixtures Involving Hydrogenated and Fluorinated Alcohols: Thermodynamics, Spectroscopy, and Simulation"
J. Phys. Chem. B 2016, 120 (38), 10091–10105.     (DOI 10.1021/acs.jpcb.6b04297 ) ⭳ Bib
90 M. H. Kowsari, L. Tohidifar:
"Tracing Dynamics, Self-Diffusion, and Nanoscale Structural Heterogeneity of Pure and Binary Mixtures of Ionic Liquid 1-Hexyl-2,3-dimethylimidazolium Bis(fluorosulfonyl)imide with Acetonitrile: Insights from Molecular Dynamics Simulations"
J. Phys. Chem. B 2016, 120 (41), 10824–10838.     (DOI 10.1021/acs.jpcb.6b08396 ) ⭳ Bib
Uses TRAVIS for SDF.
89 C. Allen, R. Ghebreab, B. Doherty, B. Li, O. Acevedo:
"Examining Ionic Liquid Effects on Mononuclear Rearrangement of Heterocycles Using QM/MM Simulations"
J. Phys. Chem. B 2016, 120 (41), 10786–10796.     (DOI 10.1021/acs.jpcb.6b07205 ) ⭳ Bib
Uses TRAVIS for CDF.
88 M. Fakhraee, M. R. Gholami:
"Effect of Anion and Alkyl Side Chain on Structural and Dynamic Features of Ester Functionalized Ionic Liquids: Confirming Nanoscale Organization"
J. Phys. Chem. B 2016, 120 (44), 11539–11555.     (DOI 10.1021/acs.jpcb.6b08874 ) ⭳ Bib
Uses TRAVIS for SDF.
87 M. T. Ruggiero, J. A. Zeitler:
"Resolving the Origins of Crystalline Anharmonicity Using Terahertz Time-Domain Spectroscopy and ab initio Simulations"
J. Phys. Chem. B 2016, 120 (45), 11733–11739.     (DOI 10.1021/acs.jpcb.6b10248 ) ⭳ Bib
Uses TRAVIS for Power, Spec.
86 Q. R. Sheridan, S. Oh, O. Morales-Collazo, E. W. Castner, J. F. Brennecke, E. J. Maginn:
"Liquid Structure of CO2–Reactive Aprotic Heterocyclic Anion Ionic Liquids from X-Ray Scattering and Molecular Dynamics"
J. Phys. Chem. B 2016, 120 (46), 11951–11960.     (DOI 10.1021/acs.jpcb.6b07713 ) ⭳ Bib
Uses TRAVIS for SDF.
85 R. Lotfi, A. S. M. Jonayat, A. C. T. van Duin, M. M. Biswas, R. Hempstead:
"A Reactive Force Field Study on the Interaction of Lubricant with Diamond-Like Carbon Structures"
J. Phys. Chem. C 2016, 120 (48), 27443–27451.     (DOI 10.1021/acs.jpcc.6b09729 ) ⭳ Bib
Uses TRAVIS for Power.
84 S. Luber:
"Sum Frequency Generation of Acetonitrile on a Rutile (110) Surface from Density Functional Theory-Based Molecular Dynamics"
J. Phys. Chem. Lett. 2016, 7 (24), 5183–5187.     (DOI 10.1021/acs.jpclett.6b02530 ) ⭳ Bib
Uses TRAVIS for Power, Spec.
83 U. Kapoor, J. K. Shah:
"Preferential Ionic Interactions and Microscopic Structural Changes Drive Nonideality in Binary Ionic Liquid Mixtures as Revealed from Molecular Simulations"
Ind. Eng. Chem. Res. 2016, 55 (51), 13132–13146.     (DOI 10.1021/acs.iecr.6b03314 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, Aggr, MSD.

— 2015 —

82 M. Campetella, S. D. Santis, R. Caminiti, P. Ballirano, C. Sadun, L. Tanzi, L. Gontrani:
"Is a Medium-Range Order Pre-Peak Possible for Ionic Liquids without an Aliphatic Chain?"
RSC Adv. 2015, 5 (63), 50938–50941.     (DOI 10.1039/C5RA07567J ) ⭳ Bib
Uses TRAVIS for CDF.
81 D. Czurlok, M. von Domaros, M. Thomas, J. Gleim, J. Lindner, B. Kirchner, P. Vöhringer:
"Femtosecond 2DIR Spectroscopy of the Nitrile Stretching Vibration of Thiocyanate Anions in Liquid-to-Supercritical Heavy Water. Spectral Diffusion and Libration-Induced Hydrogen-Bond Dynamics"
Phys. Chem. Chem. Phys. 2015, 17 (44), 29776–29785.     (DOI 10.1039/C5CP05237H ) ⭳ Bib
Uses TRAVIS for Aggr, Power.
80 H. M. Stowe, L. Vilčiauskas, E. Paek, G. S. Hwang:
"On the Origin of Preferred Bicarbonate Production from Carbon Dioxide (CO2) Capture in Aqueous 2-Amino-2-methyl-1-propanol (AMP)"
Phys. Chem. Chem. Phys. 2015, 17 (43), 29184–29192.     (DOI 10.1039/C5CP04876A ) ⭳ Bib
Uses TRAVIS for SDF.
79 O. Russina, F. Lo Celso, A. Triolo:
"Pressure-Responsive Mesoscopic Structures in Room Temperature Ionic Liquids"
Phys. Chem. Chem. Phys. 2015, 17 (44), 29496–29500.     (DOI 10.1039/C5CP04682C ) ⭳ Bib
Uses TRAVIS for CDF, SFac.
78 V. L. Martins, N. Sanchez-Ramirez, M. C. C. Ribeiro, R. M. Torresi:
"Two Phosphonium Ionic Liquids with High Li+ Transport Number"
Phys. Chem. Chem. Phys. 2015, 17 (35), 23041–23051.     (DOI 10.1039/C5CP02799C ) ⭳ Bib
77 M. H. Ghatee, S. Namvar, A. R. Zolghadr, F. Moosavi:
"Why Is the Electroanalytical Performance of Carbon Paste Electrodes Involving an Ionic Liquid Binder Higher Than Paraffinic Binders? A Simulation Investigation"
Phys. Chem. Chem. Phys. 2015, 17 (38), 24722–24731.     (DOI 10.1039/C5CP02683K ) ⭳ Bib
Uses TRAVIS for SDF.
76 V. Migliorati, A. Serva, G. Aquilanti, S. Pascarelli, P. D'Angelo:
"Local Order and Long Range Correlations in Imidazolium Halide Ionic Liquids: A Combined Molecular Dynamics and XAS Study"
Phys. Chem. Chem. Phys. 2015, 17 (25), 16443–16453.     (DOI 10.1039/C5CP01613D ) ⭳ Bib
75 L. K. Scarbath-Evers, P. A. Hunt, B. Kirchner, D. R. MacFarlane, S. Zahn:
"Molecular Features Contributing to the Lower Viscosity of Phosphonium Ionic Liquids Compared to Their Ammonium Analogues"
Phys. Chem. Chem. Phys. 2015, 17 (31), 20205–20216.     (DOI 10.1039/C5CP00340G ) ⭳ Bib
74 A. Vahid, E. J. Maginn:
"Monte Carlo Simulation and Saft Modeling Study of the Solvation Thermodynamics of Dimethylformamide, Dimethylsulfoxide, Ethanol and 1-Propanol in the Ionic Liquid Trimethylbutylammonium Bis(trifluoromethylsulfonyl)imide"
Phys. Chem. Chem. Phys. 2015, 17 (11), 7449–7462.     (DOI 10.1039/C4CP05961A ) ⭳ Bib
73 M. Thomas, M. Brehm, B. Kirchner:
"Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra"
Phys. Chem. Chem. Phys. 2015, 17 (5), 3207–3213.     (DOI 10.1039/C4CP05272B ) ⭳ Bib
Uses TRAVIS for Spec.
72 S. A. Pylaeva, C. Allolio, B. Koeppe, G. S. Denisov, H.-H. Limbach, D. Sebastiani, P. M. Tolstoy:
"Proton Transfer in a Short Hydrogen Bond Caused by Solvation Shell Fluctuations: An ab initio MD and NMR/UV Study of an (OHO)-Bonded System"
Phys. Chem. Chem. Phys. 2015, 17 (6), 4634–4644.     (DOI 10.1039/C4CP04727C ) ⭳ Bib
Uses TRAVIS for CDF, Aggr.
71 V. Migliorati, A. Serva, G. Aquilanti, L. Olivi, S. Pascarelli, O. Mathon, P. D'Angelo:
"Combining EXAFS Spectroscopy and Molecular Dynamics Simulations to Understand the Structural and Dynamic Properties of an Imidazolium Iodide Ionic Liquid"
Phys. Chem. Chem. Phys. 2015, 17 (4), 2464–2474.     (DOI 10.1039/C4CP04406A ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, SFac, Aggr.
70 O. Russina, M. Macchiagodena, B. Kirchner, A. Mariani, B. Aoun, M. Russina, R. Caminiti, A. Triolo:
"Association in Ethylammonium Nitrate–Dimethyl Sulfoxide Mixtures: First Structural and Dynamical Evidences"
J. Non-Cryst. Solids 2015, 407, 333–338.     (DOI 10.1016/j.jnoncrysol.2014.08.051 ) ⭳ Bib
Uses TRAVIS for RDF, CDF, SFac.
69 B. A. Marekha, V. A. Koverga, M. Moreau, M. Kiselev, T. Takamuku, O. N. Kalugin, A. Idrissi:
"Intermolecular Interactions, Ion Solvation, and Association in Mixtures of 1-n-Butyl-3-methylimidazolium Hexafluorophosphate and Γ-butyrolactone: Insights from Raman Spectroscopy"
J. Raman Spectrosc. 2015, 46 (3), 339–352.     (DOI 10.1002/jrs.4640 ) ⭳ Bib
68 D. S. Firaha, M. Kavalchuk, B. Kirchner:
"SO2 Solvation in the 1-Ethyl-3-methylimidazolium Thiocyanate Ionic Liquid by Incorporation into the Extended Cation–Anion Network"
J. Solution Chem. 2015, 44 (3-4), 838–849.     (DOI 10.1007/s10953-015-0321-5 ) ⭳ Bib
Uses TRAVIS for RDF, Voro, Power.
67 O. Russina, A. Mariani, R. Caminiti, A. Triolo:
"Structure of a Binary Mixture of Ethylammonium Nitrate and Methanol"
J. Solution Chem. 2015, 44 (3-4), 669–685.     (DOI 10.1007/s10953-015-0311-7 ) ⭳ Bib
66 M. C. Corvo, J. Sardinha, T. Casimiro, G. Marin, M. Seferin, S. Einloft, S. C. Menezes, J. Dupont, E. J. Cabrita:
"A Rational Approach to CO2 Capture by Imidazolium Ionic Liquids: Tuning CO2 Solubility by Cation Alkyl Branching"
ChemSusChem 2015, 8 (11), 1935–1946.     (DOI 10.1002/cssc.201500104 ) ⭳ Bib
Uses TRAVIS for SDF.
65 M. Campetella, E. Bodo, R. Caminiti, A. Martino, F. D’Apuzzo, S. Lupi, L. Gontrani:
"Interaction and Dynamics of Ionic Liquids Based on Choline and Amino Acid Anions"
J. Chem. Phys. 2015, 142 (23), 234502.     (DOI 10.1063/1.4922442 ) ⭳ Bib
Uses TRAVIS for SDF, Spec.
64 L. Tanzi, F. Ramondo, R. Caminiti, M. Campetella, A. D. Luca, L. Gontrani:
"Structural Studies on Choline-Carboxylate Bio-Ionic Liquids by X-Ray Scattering and Molecular Dynamics"
J. Chem. Phys. 2015, 143 (11), 114506.     (DOI 10.1063/1.4931031 ) ⭳ Bib
Uses TRAVIS for SDF.
63 L. M. Varela, T. Méndez-Morales, J. Carrete, V. Gómez-González, B. Docampo-Álvarez, L. J. Gallego, O. Cabeza, O. Russina:
"Solvation of Molecular Cosolvents and Inorganic Salts in Ionic Liquids: A Review of Molecular Dynamics Simulations"
J. Mol. Liq. 2015, 210, 178–188.     (DOI 10.1016/j.molliq.2015.06.036 ) ⭳ Bib
Uses TRAVIS for RDF.
62 O. Hollóczki, M. Macchiagodena, H. Weber, M. Thomas, M. Brehm, A. Stark, O. Russina, A. Triolo, B. Kirchner:
"Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures"
ChemPhysChem 2015, 16 (15), 3325–3333.     (DOI 10.1002/cphc.201500473 ) ⭳ Bib
Uses TRAVIS for RDF, SFac.
61 M. Brehm, H. Weber, M. Thomas, O. Hollóczki, B. Kirchner:
"Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids"
ChemPhysChem 2015, 16 (15), 3271–3277.     (DOI 10.1002/cphc.201500471 ) ⭳ Bib
Uses TRAVIS for RDF, Domain.
60 B. Kirchner, F. Malberg, D. S. Firaha, O. Hollóczki:
"Ion Pairing in Ionic Liquids"
J. Phys.: Condens. Matter 2015, 27 (46), 463002.     (DOI 10.1088/0953-8984/27/46/463002 ) ⭳ Bib
Uses TRAVIS for RDF, Aggr, MSD.
59 S. Biswas, B. S. Mallik:
"Aqueous Solvation of an Amide Molecule from First Principles Molecular Simulations: Structure, Hydrogen Bond Dynamics and Spectral Signature"
J. Mol. Liq. 2015, 212, 941–946.     (DOI 10.1016/j.molliq.2015.11.005 ) ⭳ Bib
Uses TRAVIS for CDF.
58 A. Mariani, O. Russina, R. Caminiti, A. Triolo:
"Structural Organization in a Methanol:Ethylammonium Nitrate (1:4) Mixture: A Joint X-Ray/Neutron Diffraction and Computational Study"
J. Mol. Liq. 2015, 212, 947–956.     (DOI 10.1016/j.molliq.2015.10.054 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, SFac.
57 F. Malberg, O. Hollóczki, M. Thomas, B. Kirchner:
"En Route Formation of Ion Pairs at the Ionic Liquid–Vacuum Interface"
Struct. Chem. 2015, 26 (5-6), 1343–1349.     (DOI 10.1007/s11224-015-0662-0 ) ⭳ Bib
Uses TRAVIS for CDF.
56 Y. Crespo, A. Hassanali:
"Unveiling the Janus-Like Properties of OH–"
J. Phys. Chem. Lett. 2015, 6 (2), 272–278.     (DOI 10.1021/jz502286b ) ⭳ Bib
Uses TRAVIS for Spec.
55 M. L. S. Batista, K. A. Kurnia, S. P. Pinho, J. R. B. Gomes, J. A. P. Coutinho:
"Computational and Experimental Study of the Behavior of Cyano-Based Ionic Liquids in Aqueous Solution"
J. Phys. Chem. B 2015, 119 (4), 1567–1578.     (DOI 10.1021/jp510125x ) ⭳ Bib
Uses TRAVIS for SDF.
54 G. Bekçioğlu, C. Allolio, D. Sebastiani:
"Water Wires in Aqueous Solutions from First-Principles Calculations"
J. Phys. Chem. B 2015, 119 (10), 4053–4060.     (DOI 10.1021/jp5121417 ) ⭳ Bib
Uses TRAVIS for SDF.
53 V. Taresco, L. Gontrani, F. Crisante, I. Francolini, A. Martinelli, L. D’Ilario, F. Bordi, A. Piozzi:
"Self-Assembly of Catecholic Moiety-Containing Cationic Random Acrylic Copolymers"
J. Phys. Chem. B 2015, 119 (26), 8369–8379.     (DOI 10.1021/acs.jpcb.5b05022 ) ⭳ Bib
Uses TRAVIS for RDF.
52 I. Khan, M. L. S. Batista, P. J. Carvalho, L. M. N. B. F. Santos, J. R. B. Gomes, J. A. P. Coutinho:
"Vapor–Liquid Equilibria of Imidazolium Ionic Liquids with Cyano Containing Anions with Water and Ethanol"
J. Phys. Chem. B 2015, 119 (32), 10287–10303.     (DOI 10.1021/acs.jpcb.5b03324 ) ⭳ Bib
Uses TRAVIS for SDF.
51 E. Bodo:
"Lanthanum(III) and Lutetium(III) in Nitrate-Based Ionic Liquids: A Theoretical Study of their Coordination Shell"
J. Phys. Chem. B 2015, 119 (35), 11833–11838.     (DOI 10.1021/acs.jpcb.5b06387 ) ⭳ Bib
50 K. Xia, B. R. Novak, K. M. Weerakoon-Ratnayake, S. A. Soper, D. E. Nikitopoulos, D. Moldovan:
"Electrophoretic Transport of Single DNA Nucleotides through Nanoslits: A Molecular Dynamics Simulation Study"
J. Phys. Chem. B 2015, 119 (35), 11443–11458.     (DOI 10.1021/acs.jpcb.5b02798 ) ⭳ Bib
49 H. Weber, M. Salanne, B. Kirchner:
"Toward an Accurate Modeling of Ionic Liquid–TiO2 Interfaces"
J. Phys. Chem. C 2015, 119 (45), 25260–25267.     (DOI 10.1021/acs.jpcc.5b08538 ) ⭳ Bib
Uses TRAVIS for CDF, DProf.
48 P. D'Angelo, A. Serva, G. Aquilanti, S. Pascarelli, V. Migliorati:
"Structural Properties and Aggregation Behavior of 1-Hexyl-3-methylimidazolium Iodide in Aqueous Solutions"
J. Phys. Chem. B 2015, 119 (45), 14515–14526.     (DOI 10.1021/acs.jpcb.5b08739 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, SFac.
47 K. R. Ramya, P. Kumar, A. Venkatnathan:
"Molecular Simulations of Anion and Temperature Dependence on Structure and Dynamics of 1-Hexyl-3-methylimidazolium Ionic Liquids"
J. Phys. Chem. B 2015, 119 (46), 14800–14806.     (DOI 10.1021/acs.jpcb.5b09456 ) ⭳ Bib
Uses TRAVIS for SDF.
46 M. L. S. Batista, G. Pérez-Sánchez, J. R. B. Gomes, J. A. P. Coutinho, E. J. Maginn:
"Evaluation of the GROMOS 56aCARBO Force Field for the Calculation of Structural, Volumetric, and Dynamic Properties of Aqueous Glucose Systems"
J. Phys. Chem. B 2015, 119 (49), 15310–15319.     (DOI 10.1021/acs.jpcb.5b08155 ) ⭳ Bib
Uses TRAVIS for SDF.

— 2014 —

45 E. Perlt, M. Brüssel, B. Kirchner:
"Floating Orbital Molecular Dynamics Simulations"
Phys. Chem. Chem. Phys. 2014, 16 (15), 6997.     (DOI 10.1039/c3cp54797c ) ⭳ Bib
Uses TRAVIS for Power.
44 R. P. Matthews, T. Welton, P. A. Hunt:
"Competitive Pi Interactions and Hydrogen Bonding within Imidazolium Ionic Liquids"
Phys. Chem. Chem. Phys. 2014, 16 (7), 3238.     (DOI 10.1039/c3cp54672a ) ⭳ Bib
Uses TRAVIS for SDF.
43 O. Hollóczki, F. Malberg, T. Welton, B. Kirchner:
"On the Origin of Ionicity in Ionic Liquids. Ion Pairing Versus Charge Transfer"
Phys. Chem. Chem. Phys. 2014, 16 (32), 16880–16890.     (DOI 10.1039/C4CP01177E ) ⭳ Bib
Uses TRAVIS for CDF.
42 M. Thomas, M. Brehm, O. Hollóczki, B. Kirchner:
"How Can a Carbene be Active in an Ionic Liquid?"
Chem. Eur. J 2014, 20 (6), 1622–1629.     (DOI 10.1002/chem.201303329 ) ⭳ Bib
41 S. Zahn, M. Brehm, M. Brüssel, O. Hollóczki, M. Kohagen, S. B. C. Lehmann, F. Malberg, A. S. Pensado, M. Schöppke, H. Weber, B. Kirchner:
"Understanding Ionic Liquids from Theoretical Methods"
J. Mol. Liq. 2014, 192, 71–76.     (DOI 10.1016/j.molliq.2013.08.015 ) ⭳ Bib
40 H. Wu, E. J. Maginn:
"Water Solubility and Dynamics of CO2 Capture Ionic Liquids Having Aprotic Heterocyclic Anions"
Fluid Phase Equilib. 2014, 368, 72–79.     (DOI 10.1016/j.fluid.2014.02.003 ) ⭳ Bib
39 A. V. Y.-D. Deyne, T. D. Meyer, E. Pauwels, A. Ghysels, K. D. Clerck, M. Waroquier, V. V. Speybroeck, K. Hemelsoet:
"Exploring the Vibrational Fingerprint of the Electronic Excitation Energy Via Molecular Dynamics"
J. Chem. Phys. 2014, 140 (13), 134105.     (DOI 10.1063/1.4869937 ) ⭳ Bib
38 E. Bodo, S. Mangialardo, F. Capitani, L. Gontrani, F. Leonelli, P. Postorino:
"Interaction of a Long Alkyl Chain Protic Ionic Liquid and Water"
J. Chem. Phys. 2014, 140 (20), 204503.     (DOI 10.1063/1.4876036 ) ⭳ Bib
Uses TRAVIS for RDF, SFac.
37 M. Thomas, M. Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki, B. Kirchner:
"Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-methylimidazolium Acetate and its Mixtures"
J. Chem. Phys. 2014, 141 (2), 24510.     (DOI 10.1063/1.4887082 ) ⭳ Bib
Uses TRAVIS for Power, Spec, NC.
36 S. Luber, M. Iannuzzi, J. Hutter:
"Raman Spectra from ab initio Molecular Dynamics and Its Application to Liquid S-Methyloxirane"
J. Chem. Phys. 2014, 141 (9), 94503.     (DOI 10.1063/1.4894425 ) ⭳ Bib
Uses TRAVIS for Spec.
35 S. Luber:
"Local Electric Dipole Moments for Periodic Systems via Density Functional Theory Embedding"
J. Chem. Phys. 2014, 141 (23), 234110.     (DOI 10.1063/1.4903828 ) ⭳ Bib
Uses TRAVIS for Spec.
34 G. Raabe:
"Molecular Dynamics Studies on Liquid-Phase Dynamics and Structures of Four Different Fluoropropenes and Their Binary Mixtures with R-32 and CO2"
J. Phys. Chem. B 2014, 118 (1), 240–254.     (DOI 10.1021/jp409408k ) ⭳ Bib
33 O. Hollóczki:
"Uranyl(VI) Complexes in and from Imidazolium Acetate Ionic Liquids: Carbenes Versus Acetates?"
Inorg. Chem. 2014, 53 (2), 835–846.     (DOI 10.1021/ic402921b ) ⭳ Bib
32 N. Sanchez-Ramirez, V. L. Martins, R. A. Ando, F. F. Camilo, S. M. Urahata, M. C. C. Ribeiro, R. M. Torresi:
"Physicochemical Properties of Three Ionic Liquids Containing a Tetracyanoborate Anion and Their Lithium Salt Mixtures"
J. Phys. Chem. B 2014, 118 (29), 8772–8781.     (DOI 10.1021/jp505051v ) ⭳ Bib
31 E. Duque-Redondo, H. Manzano, N. Epelde-Elezcano, V. Martínez-Martínez, I. López-Arbeloa:
"Molecular Forces Governing Shear and Tensile Failure in Clay-Dye Hybrid Materials"
Chem. Mater. 2014, 26 (15), 4338–4345.     (DOI 10.1021/cm500661d ) ⭳ Bib
30 M. H. Kowsari, M. Fakhraee, S. Alavi, B. Najafi:
"Molecular Dynamics and ab initio Studies of the Effects of Substituent Groups on the Thermodynamic Properties and Structure of Four Selected Imidazolium-based [Tf2N–] Ionic Liquids"
J. Chem. Eng. Data 2014, 59 (9), 2834–2849.     (DOI 10.1021/je5004675 ) ⭳ Bib
Uses TRAVIS for SDF.
29 D. S. Firaha, B. Kirchner:
"CO2 Absorption in the Protic Ionic Liquid Ethylammonium Nitrate"
J. Chem. Eng. Data 2014, 59 (10), 3098–3104.     (DOI 10.1021/je500166d ) ⭳ Bib
Uses TRAVIS for RDF, CDF, Voro.
28 M. Fakhraee, B. Zandkarimi, H. Salari, M. R. Gholami:
"Hydroxyl-Functionalized 1-(2-Hydroxyethyl)-3-methyl Imidazolium Ionic Liquids: Thermodynamic and Structural Properties Using Molecular Dynamics Simulations and ab initio Calculations"
J. Phys. Chem. B 2014, 118 (49), 14410–14428.     (DOI 10.1021/jp5083714 ) ⭳ Bib
Uses TRAVIS for SDF.
27 D. Tedesco, R. Zanasi, B. Kirchner, C. Bertucci:
"Short-Range Solvation Effects on Chiroptical Properties: A Time-Dependent Density Functional Theory and ab initio Molecular Dynamics Computational Case Study on Austdiol"
J. Phys. Chem. A 2014, 118 (50), 11751–11757.     (DOI 10.1021/jp511428v ) ⭳ Bib
26 O. Acevedo:
"Simulating Chemical Reactions in Ionic Liquids Using QM/MM Methodology"
J. Phys. Chem. A 2014, 118 (50), 11653–11666.     (DOI 10.1021/jp507967z ) ⭳ Bib
25 L. Tanzi, P. Benassi, M. Nardone, F. Ramondo:
"Vibrations of Bioionic Liquids by ab initio Molecular Dynamics and Vibrational Spectroscopy"
J. Phys. Chem. A 2014, 118 (51), 12229–12240.     (DOI 10.1021/jp5079949 ) ⭳ Bib
Uses TRAVIS for SDF.
24 A. Stark, M. Brehm, M. Brüssel, S. B. C. Lehmann, A. S. Pensado, M. Schöppke, B. Kirchner:
"A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures"
Top. Curr. Chem. 2014, 351, 149–187.     (DOI 10.1007/128_2013_485 ) ⭳ Bib
Uses TRAVIS for CDF, Aggr.

— 2013 —

23 F. Malberg, M. Brehm, O. Hollóczki, A. S. Pensado, B. Kirchner:
"Understanding the Evaporation of Ionic Liquids Using the Example of 1-Ethyl-3-methylimidazolium Ethylsulfate"
Phys. Chem. Chem. Phys. 2013, 15 (42), 18424.     (DOI 10.1039/c3cp52966e ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, Aggr, Power.
22 M. Thomas, M. Brehm, R. Fligg, P. Vöhringer, B. Kirchner:
"Computing Vibrational Spectra from ab initio Molecular Dynamics"
Phys. Chem. Chem. Phys. 2013, 15 (18), 6608.     (DOI 10.1039/c3cp44302g ) ⭳ Bib
Uses TRAVIS for Power, Spec.
21 O. Hollóczki, Z. Kelemen, L. Könczöl, D. Szieberth, L. Nyulászi, A. Stark, B. Kirchner:
"Significant Cation Effects in Carbon Dioxide-Ionic Liquid Systems"
ChemPhysChem 2013, 14 (2), 315–320.     (DOI 10.1002/cphc.201200970 ) ⭳ Bib
20 M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner:
"Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-methylimidazolium Acetate/Water Mixtures – Part 2"
Z. Phys. Chem. 2013, 227 (2-3), 177–204.     (DOI 10.1524/zpch.2012.0327 ) ⭳ Bib
19 M. Campetella, L. Gontrani, E. Bodo, F. Ceccacci, F. C. Marincola, R. Caminiti:
"Conformational Isomerisms and Nano-Aggregation in Substituted Alkylammonium Nitrates Ionic Liquids: An X-Ray and Computational Study of 2-Methoxyethylammonium Nitrate"
J. Chem. Phys. 2013, 138 (18), 184506.     (DOI 10.1063/1.4803799 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SFac.
18 H. Weber, O. Hollóczki, A. S. Pensado, B. Kirchner:
"Side Chain Fluorination and Anion Effect on the Structure of 1-Butyl-3-methylimidazolium Ionic Liquids"
J. Chem. Phys. 2013, 139 (8), 84502.     (DOI 10.1063/1.4818540 ) ⭳ Bib
17 E. Bodo, A. Sferrazza, R. Caminiti, S. Mangialardo, P. Postorino:
"A Prototypical Ionic Liquid Explored by ab initio Molecular Dynamics and Raman Spectroscopy"
J. Chem. Phys. 2013, 139 (14), 144309.     (DOI 10.1063/1.4823824 ) ⭳ Bib
Uses TRAVIS for SDF.
16 P. J. di Dio:
"Thermal Stability of Water up to Super-Critical States: Application of the Singular Value Decomposition and Grund Functions"
J. Mol. Liq. 2013, 187, 206–217.     (DOI 10.1016/j.molliq.2013.07.013 ) ⭳ Bib
Uses TRAVIS for SDF.
15 O. Hollóczki, D. S. Firaha, J. Friedrich, M. Brehm, R. Cybik, M. Wild, A. Stark, B. Kirchner:
"Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?"
J. Phys. Chem. B 2013, 117 (19), 5898–5907.     (DOI 10.1021/jp4004399 ) ⭳ Bib
Uses TRAVIS for SDF, CDF, Voro.
14 V. Migliorati, A. Zitolo, P. D'Angelo:
"Using a Combined Theoretical and Experimental Approach to Understand the Structure and Dynamics of Imidazolium-Based Ionic Liquids/Water Mixtures. 1. MD Simulations"
J. Phys. Chem. B 2013, 117 (41), 12505–12515.     (DOI 10.1021/jp4048677 ) ⭳ Bib
Uses TRAVIS for SDF, Aggr.

— 2012 —

13 M. Brüssel, M. Brehm, A. S. Pensado, F. Malberg, M. Ramzan, A. Stark, B. Kirchner:
"On the Ideality of Binary Mixtures of Ionic Liquids"
Phys. Chem. Chem. Phys. 2012, 14 (38), 13204.     (DOI 10.1039/c2cp41926b ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, 3D CDF, MSD, Power.
12 F. Malberg, A. S. Pensado, B. Kirchner:
"The Bulk and the Gas Phase of 1-Ethyl-3-methylimidazolium Ethylsulfate: Dispersion Interaction Makes the Difference"
Phys. Chem. Chem. Phys. 2012, 14 (35), 12079.     (DOI 10.1039/c2cp41878a ) ⭳ Bib
Uses TRAVIS for SDF, Power.
11 S. Grimme, W. Hujo, B. Kirchner:
"Performance of Dispersion-Corrected Density Functional Theory for the Interactions in Ionic Liquids"
Phys. Chem. Chem. Phys. 2012, 14 (14), 4875.     (DOI 10.1039/c2cp24096c ) ⭳ Bib
10 M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner:
"Proton Transfer and Polarity Changes in Ionic Liquid–Water Mixtures: A Perspective on Hydrogen Bonds from ab initio Molecular Dynamics at the Example of 1-Ethyl-3-methylimidazolium Acetate–Water Mixtures—Part 1"
Phys. Chem. Chem. Phys. 2012, 14 (15), 5030.     (DOI 10.1039/c2cp23983c ) ⭳ Bib
9 M. H. Ghatee, A. R. Zolghadr, F. Moosavi, Y. Ansari:
"Studies of Structural, Dynamical, and Interfacial Properties of 1-Alkyl-3-methylimidazolium Iodide Ionic Liquids by Molecular Dynamics Simulation"
J. Chem. Phys. 2012, 136 (12), 124706.     (DOI 10.1063/1.3696004 ) ⭳ Bib
Uses TRAVIS for SDF.
8 M. Brehm:
"Simulationen Auswerten"
Nachr. Chem. 2012, 60 (5), 552–554.     (DOI 10.1002/nadc.201290198 ) ⭳ Bib
7 S. N. Butler, F. Müller-Plathe:
"A Molecular Dynamics Study of Viscosity in Ionic Liquids Directed by Quantitative Structure-Property Relationships"
ChemPhysChem 2012, 13 (7), 1791–1801.     (DOI 10.1002/cphc.201200039 ) ⭳ Bib
Uses TRAVIS for SDF.
6 A. S. Pensado, M. Brehm, J. Thar, A. P. Seitsonen, B. Kirchner:
"Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-methylimidazolium Thiocyanate"
ChemPhysChem 2012, 13 (7), 1845–1853.     (DOI 10.1002/cphc.201100917 ) ⭳ Bib
Uses TRAVIS for CDF, Aggr, MSD, Power.
5 M. Brehm, B. Kirchner:
"Travis ‒ A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories"
J. Cheminf. 2012, 4 (S1), F1.     (DOI 10.1186/1758-2946-4-S1-F1 ) ⭳ Bib
4 K. Wendler, M. Brehm, F. Malberg, B. Kirchner, L. Delle Site:
"Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra"
J. Chem. Theory Comput. 2012, 8 (5), 1570–1579.     (DOI 10.1021/ct300152t ) ⭳ Bib
Uses TRAVIS for Power.

— 2011 —

3 P. J. di Dio, M. Brehm, B. Kirchner:
"Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs)"
J. Chem. Theory Comput. 2011, 7 (10), 3035–3039.     (DOI 10.1021/ct2003385 ) ⭳ Bib
Uses TRAVIS for RDF.
2 M. Kohagen, M. Brehm, Y. Lingscheid, R. Giernoth, J. Sangoro, F. Kremer, S. Naumov, C. Iacob, J. Kärger, R. Valiullin, B. Kirchner:
"How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-methylimidazolium Bromide"
J. Phys. Chem. B 2011, 115 (51), 15280–15288.     (DOI 10.1021/jp206974h ) ⭳ Bib
Uses TRAVIS for SDF, CDF, Aggr.
1 M. Kohagen, M. Brehm, J. Thar, W. Zhao, F. Müller-Plathe, B. Kirchner:
"Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-methylimidazolium Bromide"
J. Phys. Chem. B 2011, 115 (4), 693–702.     (DOI 10.1021/jp109612k ) ⭳ Bib
Uses TRAVIS for RDF, SDF, Aggr, RDyn.

— Author List —

Go to Article List, go to Journal List.

1535 different authors contributed to the 665 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
74(show)Kirchner, B.
40(show)Brehm, M.
34(show)Hollóczki, O.
28(show)Mallik, B. S.
27(show)Gontrani, L.
22(show)Aparicio, S.
22(show)Paul, S.
21(show)Russina, O.
19(show)Triolo, A.
16(show)Caminiti, R.
16(show)Thomas, M.
15(show)Campetella, M.
15(show)Gehrke, S.
15(show)Ribeiro, M. C. C.
15(show)Sebastiani, D.
14(show)Mariani, A.
13(show)Maginn, E. J.
12(show)Atilhan, M.
12(show)Coutinho, J. A. P.
11(show)Malberg, F.
11(show)Zolghadr, A. R.
10(show)Bodo, E.
10(show)Idrissi, A.
9(show)Castner, E. W.
9(show)Chattaraj, K. G.
9(show)Elfgen, R.
9(show)Ghatee, M. H.
9(show)Giovannini, T.
9(show)Kalugin, O. N.
9(show)Koverga, V. A.
9(show)Macchiagodena, M.
9(show)Pensado, A. S.
9(show)Wang, Y.
9(show)Weber, H.
9(show)Zhang, Y.
8(show)Cappelli, C.
8(show)Etinski, M.
8(show)Firaha, D. S.
8(show)Kowsari, M. H.
8(show)Lo Celso, F.
8(show)Ray, P.
8(show)Reddy, T. D. N.
8(show)Zhang, L.
7(show)Dokoohaki, M. H.
7(show)D'Angelo, P.
7(show)Grimme, S.
7(show)Gutiérrez, A.
7(show)Kapoor, U.
7(show)Macchieraldo, R.
7(show)Milovanović, B.
7(show)Migliorati, V.
7(show)Pádua, A. A. H.
7(show)Petković, M.
7(show)Schaeffer, N.
7(show)Stark, A.
6(show)Acevedo, O.
6(show)Bernardino, K.
6(show)Biswas, A.
6(show)Biswas, S.
6(show)Borah, S.
6(show)Doherty, B.
6(show)Duque-Redondo, E.
6(show)Fakhraee, M.
6(show)Gao, J.
6(show)Gomes, J. R. B.
6(show)Liu, X.
6(show)Mancini, G.
6(show)Manzano, H.
6(show)Marekha, B. A.
6(show)Moosavi, M.
6(show)Passerini, S.
6(show)Ruggiero, M. T.
6(show)Salanne, M.
6(show)Serva, A.
6(show)Shah, J. K.
6(show)Wu, B.
6(show)Xu, D.
6(show)Zahn, S.
5(show)Ambrosetti, M.
5(show)Appetecchi, G. B.
5(show)Balducci, A.
5(show)Banerjee, T.
5(show)Celso, F. L.
5(show)Cordeiro, M. N. D. S.
5(show)Gadžurić, S. B.
5(show)Goloviznina, K.
5(show)Iannuzzi, M.
5(show)Jedlovszky, P.
5(show)Lourenço, T. C.
5(show)Pagliai, M.
5(show)Pal, S.
5(show)Paluch, A. S.
5(show)Pérez-Sánchez, G.
5(show)Ramondo, F.
5(show)Rozas, S.
5(show)Takamuku, T.
5(show)Vraneš, M. B.
5(show)Welton, T.
4(show)Alizadeh, V.
4(show)Allolio, C.
4(show)Aquilanti, G.
4(show)Barone, V.
4(show)Batista, M. L. S.
4(show)Bing, X.
4(show)Blasius, J.
4(show)Bol, A.
4(show)Brüssel, M.
4(show)Chandra, A.
4(show)Costa, L. T.
4(show)Drużbicki, K.
4(show)Ebrahimi, S.
4(show)Esser, L.
4(show)Faria, L. F. O.
4(show)Gomes, M. C.
4(show)Harries, D.
4(show)Hutter, J.
4(show)Filipe, E. J. M.
4(show)Kartha, T. R.
4(show)Klein, A.
4(show)Kumar, P. P.
4(show)Leonelli, F.
4(show)Li, Z.
4(show)Liu, Q.
4(show)Luber, S.
4(show)Marques, J. M. C.
4(show)Martínez-Haya, B.
4(show)Mbaiwa, F.
4(show)Méndez-Morales, T.
4(show)Miannay, F.-A.
4(show)Moosavi, F.
4(show)Morgado, P.
4(show)Paschoal, V. H.
4(show)Perlt, E.
4(show)Puglisi, A.
4(show)Pylaeva, S. A.
4(show)Torkzadeh, M.
4(show)Trenzado, J. L.
4(show)Varela, L. M.
4(show)Voroshylova, I. V.
4(show)Zec, N.
4(show)Zeitler, J. A.
4(show)Zhang, T.
4(show)Zhang, W.
3(show)Abbaspour, M.
3(show)Abdullin, D.
3(show)Abreu, P. E.
3(show)Akbarzadeh, H.
3(show)Apostolidou, C.
3(show)Avilés-Moreno, J. R.
3(show)Bahrami, M.
3(show)Bara, J. E.
3(show)Bencivenni, L.
3(show)Berden, G.
3(show)Bueno, O. V. M.
3(show)Cabeza, O.
3(show)Cardini, G.
3(show)Cassone, G.
3(show)Chater, P.
3(show)Cincotti, A.
3(show)Coote, M. L.
3(show)Docampo-Álvarez, B.
3(show)Egidi, F.
3(show)Ferreira, E. S. C.
3(show)France-Lanord, A.
3(show)Frank, E. S.
3(show)Gallego, L. J.
3(show)Gámez, F.
3(show)Gómez-González, V.
3(show)Gómez, S.
3(show)Gong, Z.
3(show)Grassian, V. H.
3(show)Hammond, K. D.
3(show)Hansen, A.
3(show)Horinek, D.
3(show)Hosseini, S. M.
3(show)Hunt, P. A.
3(show)Izgorodina, E. I.
3(show)Ghaed-Sharaf, T.
3(show)Gholami, M. R.
3(show)Kashyap, H. K.
3(show)Kohagen, M.
3(show)Lall-Ramnarine, S. I.
3(show)Lima, T. A.
3(show)Lisio, V. D.
3(show)Maritsa, L.
3(show)Martinelli, A.
3(show)Martins, L. F. G.
3(show)Mohammadpour, F.
3(show)Mohan, M.
3(show)Naik, P. K.
3(show)Nasrabadi, A. T.
3(show)Oomens, J.
3(show)O'Harra, K. E.
3(show)Page, A. J.
3(show)Papović, S.
3(show)Pascarelli, S.
3(show)Passos, H.
3(show)Peschel, C.
3(show)Pietro, M. E. D.
3(show)Pinho, S. P.
3(show)Philippi, F.
3(show)Plechkova, N. V.
3(show)Postorino, P.
3(show)Priyadarsini, A.
3(show)San-Miguel, M. A.
3(show)Sangoro, J.
3(show)Santis, S. D.
3(show)Santos, J. R. C.
3(show)Schiemann, O.
3(show)Siqueira, L. J. A.
3(show)Smortsova, Y.
3(show)Spicher, S.
3(show)Sponer, J.
3(show)Stanković, I. M.
3(show)Tanzi, L.
3(show)Tobias, D. J.
3(show)Tolstoy, P. M.
3(show)Tot, A. S.
3(show)Turner, C. H.
3(show)Valente, A. J. M.
3(show)Varzi, A.
3(show)Venkatnathan, A.
3(show)von Domaros, M.
3(show)Xu, L.
3(show)Yadav, S.
3(show)Yadav, V. K.
3(show)Yamada, K.
3(show)Yethiraj, A.
3(show)Zakiryanov, D. O.
3(show)Zarrabeitia, M.
3(show)Zhao, M.
2(show)Abranches, D. O.
2(show)Abreu, C. R. A.
2(show)Aguilar, N.
2(show)Ahmadi, R.
2(show)Agieienko, V.
2(show)Alavianmehr, M. M.
2(show)Alcalde, R.
2(show)Ando, R. A.
2(show)Aoun, B.
2(show)Bahmanipour, L.
2(show)Baker, G. A.
2(show)Ballirano, P.
2(show)Barros, R.
2(show)Beck, T. L.
2(show)Behm, R. J.
2(show)Belotti, M.
2(show)Benassi, P.
2(show)Benítez, J. J.
2(show)Berthin, R.
2(show)Bešter-Rogač, M.
2(show)Bhargava, B. L.
2(show)Bielicka-Giełdoń, A.
2(show)Biswas, R.
2(show)Bobrowski, M.
2(show)Brehm, P.
2(show)Buchner, R.
2(show)Busch, S.
2(show)Capitani, F.
2(show)Carvalho, P. J.
2(show)Chen, Z.
2(show)Ciampi, S.
2(show)Cisneros, G. A.
2(show)Chiavarino, B.
2(show)Contreras, R.
2(show)Cosby, T.
2(show)Crespo, Y.
2(show)Crestoni, M. E.
2(show)Cui, P.
2(show)Czaplewski, C.
2(show)da Silva, G. C. Q.
2(show)Dadmun, M.
2(show)Darwish, N.
2(show)Dasari, S.
2(show)de Leeuw, N. H.
2(show)Demir, B.
2(show)Denisov, G. S.
2(show)di Dio, P. J.
2(show)Dong, Y.
2(show)Dreßler, C.
2(show)Dubouis, N.
2(show)Dzubiella, J.
2(show)Esteso, M. A.
2(show)Fan, H.
2(show)Fernandez-Alonso, F.
2(show)Fernandez, E. D.
2(show)Fleck, N.
2(show)Fornarini, S.
2(show)Frank, I.
2(show)Frate, G. D.
2(show)Gallo, M.
2(show)Gelb, L. D.
2(show)Golze, D.
2(show)Goud, V. V.
2(show)Grimaud, A.
2(show)Grossman, J. C.
2(show)Guo, J.
2(show)Gurkan, B.
2(show)Han, J.
2(show)Hassanali, A.
2(show)Heroux, L.
2(show)Hölzl, C.
2(show)Horta, B. A. C.
2(show)Hwang, G. S.
2(show)Imhof, P.
2(show)Ingenmey, J.
2(show)Jafta, C. J.
2(show)Jamshidi, Z.
2(show)Jeong, K.-J.
2(show)Juhasz, A.
2(show)Fileti, E. E.
2(show)Giełdoń, A.
2(show)Hinderberger, D.
2(show)Figueiredo, N. M.
2(show)Kanduč, M.
2(show)Kaur, S.
2(show)Keeble, D. S.
2(show)Keiderling, U.
2(show)Kelemen, Z.
2(show)Kgagodi, O. W.
2(show)Khaliullin, R. Z.
2(show)Kiefer, J.
2(show)Klein, M. L.
2(show)Koeppe, B.
2(show)Kondratyuk, N. D.
2(show)Korth, M.
2(show)Krack, M.
2(show)Kraus, P.
2(show)Kressler, J.
2(show)Krzystyniak, M.
2(show)Kumar, P.
2(show)Lawson Daku, L. M.
2(show)Lehmann, S. B. C.
2(show)Lepre, L. F.
2(show)Li, B.
2(show)Li, Q.
2(show)Li, S.
2(show)Limbach, H.-H.
2(show)Lodeiro, L.
2(show)López-Arbeloa, I.
2(show)López-Lemus, J.
2(show)Lupi, S.
2(show)Luzar, A.
2(show)Ma, Y.
2(show)Maity, N.
2(show)Mangialardo, S.
2(show)Mangiapia, G.
2(show)Margulis, C. J.
2(show)Martel, S.
2(show)Martins, M. A. R.
2(show)Martins, V. L.
2(show)McDaniel, J. G.
2(show)Mele, A.
2(show)Mewes, J.-M.
2(show)Mittleman, D. M.
2(show)Mocci, F.
2(show)Montagna, M.
2(show)Moulin, J.-F.
2(show)Müller-Plathe, F.
2(show)Müller, T.
2(show)Nardone, M.
2(show)Negreiros, F. R.
2(show)Nesterov, P. V.
2(show)Nibbering, E. T. J.
2(show)Novikov, A. S.
2(show)Nyepetsi, M.
2(show)Nyulászi, L.
2(show)Ohira, A.
2(show)Orekhov, N. D.
2(show)Ormazábal-Toledo, R.
2(show)Paek, E.
2(show)Palumbo, O.
2(show)Panda, D. K.
2(show)Paolone, A.
2(show)Paul, R.
2(show)Penna, T. C.
2(show)Pereira, C. M.
2(show)Poe, D.
2(show)Pollard, T. P.
2(show)Prakash, P.
2(show)Procacci, P.
2(show)Pulst, M.
2(show)Raabe, G.
2(show)Rai, N.
2(show)Ramalho, J. P. P.
2(show)Ramya, K. R.
2(show)Reckien, W.
2(show)Restrepo, A.
2(show)Rezaee, P.
2(show)Riahi, S.
2(show)Ribeiro, A. C. F.
2(show)Rodrigo, M. M.
2(show)Rodríguez, J. R.
2(show)Roy, S.
2(show)Ruck, M.
2(show)Ruiz, V. G.
2(show)Rybkin, V. V.
2(show)Sadeghi, R.
2(show)Sadun, C.
2(show)Saielli, G.
2(show)Saija, F.
2(show)Salemi, S.
2(show)Salma, U.
2(show)Sampaio, A. M.
2(show)Sánchez-Badillo, J.
2(show)Sanchez-Ramirez, N.
2(show)Sapir, L.
2(show)Sappidi, P.
2(show)Scarbath-Evers, L. K.
2(show)Scarpellini, E.
2(show)Schenter, G. K.
2(show)Schöppke, M.
2(show)Schröder, C.
2(show)Scuderi, D.
2(show)Seddon, K. R.
2(show)Sedghamiz, E.
2(show)Sessa, F.
2(show)Shao-Horn, Y.
2(show)Shokri, S.
2(show)Shumilin, I.
2(show)Siepmann, J. I.
2(show)Silva, G. M. C.
2(show)Silva, L. P.
2(show)Simonetti, E.
2(show)Shilovskikh, V. V.
2(show)Skorb, E. V.
2(show)Smarsly, B. M.
2(show)Squire, H.
2(show)Stefanovic, R.
2(show)Stettner, T.
2(show)Stowe, H. M.
2(show)Takahashi, K.
2(show)Thar, J.
2(show)Timralieva, A. A.
2(show)Tkachev, N. K.
2(show)Tohidifar, L.
2(show)Torresi, R. M.
2(show)Trequattrini, F.
2(show)Trusso, S.
2(show)Vargas, S. J. R.
2(show)Vöhringer, P.
2(show)Wagle, D. V.
2(show)Waldvogel, S. R.
2(show)Wang, L.
2(show)Wang, S.
2(show)Watermann, T.
2(show)Webber, G. B.
2(show)Weiß, M.
2(show)Wishart, J. F.
2(show)Yamaguchi, M.
2(show)Zakiryanova, I. D.
2(show)Zhang, C.
2(show)Zhong, X.
1(show)Aashish, T.
1(show)Adamová, G.
1(show)Agrawal, S.
1(show)Ahmadi, N.
1(show)Ahmed, A. A.
1(show)Ahn, S. J.
1(show)Ajduković, J.
1(show)Akbari, M.
1(show)Akhavan, O.
1(show)Alavi, S.
1(show)Alenezi, K.
1(show)Ali, S. M.
1(show)Allen, C.
1(show)Almond, A.
1(show)Alomari, N.
1(show)Alptekin, H.
1(show)Alznauer, H. T.
1(show)Amarante, G. W.
1(show)Ananikov, V. P.
1(show)Anastácio, M.
1(show)Andermatt, S.
1(show)Anderson, B. B.
1(show)Angiolari, F.
1(show)Ansari, Y.
1(show)Antonov, L.
1(show)Appel, M.
1(show)Armbruster, T.
1(show)Armstrong, J.
1(show)Artacho, E.
1(show)Au, H.
1(show)Auzins, A. A.
1(show)Avila, J.
1(show)Avula, N. V. S.
1(show)Ayatollahi, S. F.
1(show)Ayla, E. Z.
1(show)Bae, S.-W.
1(show)Bakker, J. M.
1(show)Balasubramani, S. G.
1(show)Balasubramanian, S.
1(show)Baldelli, S.
1(show)Banazadeh, N.
1(show)Banerjee, S.
1(show)Bani-Hashemian, M. H.
1(show)Baranska, M.
1(show)Barbosa, G. D.
1(show)Barker, R.
1(show)Barreda, L.
1(show)Bastos, H.
1(show)Bastos, L. C.
1(show)Batchu, N. K.
1(show)Batista, P. R.
1(show)BattistaAppetecchi, G.
1(show)Bauer, M.
1(show)Bauer, T.
1(show)Bazant, M. Z.
1(show)Becker, J.
1(show)Bekçioğlu, G.
1(show)Belić, J.
1(show)Bell, R. G.
1(show)Belleflamme, F.
1(show)Belogub, E. V.
1(show)Ben-Amotz, D.
1(show)Ben, M.Del
1(show)Benin, B. M.
1(show)Benitez, J. J.
1(show)Bento, R.
1(show)Berkessel, A.
1(show)Bernardes, C. E. S.
1(show)Bertucci, C.
1(show)Besnard, M.
1(show)Bessam, S.
1(show)Bethune, I.
1(show)Beyer, M. K.
1(show)Bhattacharyya, S.
1(show)Bhawawet, N.
1(show)Bicalho, L.
1(show)Binnemans, K.
1(show)Biswas, M. M.
1(show)Blatnik, M.
1(show)Blaumeiser, D.
1(show)Bo, C.
1(show)Boatz, J. A.
1(show)Bobrovs, R.
1(show)Boczar, M.
1(show)Boda, Ł.
1(show)Bodoki, E.
1(show)Boehme, S. C.
1(show)Bojarski, A. J.
1(show)Bond, A. D.
1(show)Bonivardi, A.
1(show)Bonomo, M.
1(show)Bordi, F.
1(show)Borodin, O.
1(show)Borović, T. T.
1(show)Borštnik, U.
1(show)Boulougouris, G. C.
1(show)Bovi, D.
1(show)Brancato, G.
1(show)Brandell, D.
1(show)Bratko, D.
1(show)Bregante, D. T.
1(show)Brela, M. Z.
1(show)Brennecke, J. F.
1(show)Briels, W. J.
1(show)Brige, A.
1(show)Broclawik, E.
1(show)Brugger, J.
1(show)Brunner, E.
1(show)Bruździak, P.
1(show)Bukowski, B. C.
1(show)Burda, C.
1(show)Busato, M.
1(show)Bussy, A.
1(show)Butler, S. N.
1(show)Butsch, K.
1(show)Bychkov, M. E.
1(show)Cabaço, M. I.
1(show)Cabral, A. M. T. D. P. V.
1(show)Cabrita, E. J.
1(show)Cai, Q.
1(show)Cai, Z.
1(show)Cametti, G.
1(show)Camilo, F. F.
1(show)Campana, M.
1(show)Cao, C.
1(show)Cardoso, P. F.
1(show)Cardozo, T. M.
1(show)Caro, M. N.
1(show)Carrete, J.
1(show)Carvalho, A. J. P.
1(show)Casimiro, T.
1(show)Ceccacci, F.
1(show)Celebre, G.
1(show)Celia-Silva, L. G.
1(show)Cerajewski, U.
1(show)Četojević-Simin, D. D.
1(show)Cha, X.
1(show)Chai, J.-D.
1(show)Chakraborty, D.
1(show)Chakraborty, H.
1(show)Chambreau, S. D.
1(show)Champagne, B.
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1(show)Rossi, B.
1(show)Rosso, K. M.
1(show)Rothschild, D.
1(show)Roy, R.
1(show)Rozas-Castro, N.
1(show)Rückert, M.
1(show)Rudić, S.
1(show)Rudorff, G.
1(show)Runka, T.
1(show)Russell, I. C.
1(show)Russina, M.
1(show)Sabahi, Y.
1(show)Sabatino, S. J.
1(show)Sabura Begum, P. M.
1(show)Saddiq, G.
1(show)Sadowski, G.
1(show)Salager, E.
1(show)Salari, H.
1(show)Salavera, D.
1(show)Sale, K.
1(show)Salmen, P.
1(show)Salvitti, G.
1(show)Sánchez, P. B.
1(show)Sandleben, A.
1(show)Santos, J. C. C.
1(show)Santos, L. M. N. B. F.
1(show)Sapova, M. D.
1(show)Sardinha, J.
1(show)Sarra, A.
1(show)Satpathi, S.
1(show)Sau, K.
1(show)Sauer, J.
1(show)Sautet, P.
1(show)Scarborough, D. L. A.
1(show)Schade, R.
1(show)Scheiber, H.
1(show)Schmitz, G.
1(show)Schmitz, K.
1(show)Schnaidt, J.
1(show)Schroeder, M. A.
1(show)Schröer, W.
1(show)Schulz, A.
1(show)Schütt, O.
1(show)Schütter, C.
1(show)Sciubba, F.
1(show)Schiffmann, F.
1(show)Searles, D. J.
1(show)Seeber, P.
1(show)Seeger, Z. L.
1(show)Seewald, P.
1(show)Seferin, M.
1(show)Segado, M.
1(show)Seitsonen, A. P.
1(show)Sekijima, M.
1(show)Senapati, S.
1(show)Sferrazza, A.
1(show)Shaabani, F.
1(show)Shafiei, M.
1(show)Sharma, P.
1(show)Shayestehpour, O.
1(show)Sheng, L.
1(show)Sheptyakov, D.
1(show)Sheridan, Q. R.
1(show)Sherman, D. M.
1(show)Sheybani, Z.
1(show)Shorubalko, I.
1(show)Shrestha, M.
1(show)Shynkarenko, Y.
1(show)Sieland, M.
1(show)Sieradzan, A. K.
1(show)Sierka, M.
1(show)Silva, C. M.
1(show)Silva, C. V. M.
1(show)Silva, J. L. F. D.
1(show)Silva, K.
1(show)Silva, L. A.
1(show)Silva, L. M. D.
1(show)Silveira, A. J.
1(show)Silvester, D. S.
1(show)Simmons, B. A.
1(show)Simon, G.
1(show)Singh, P.
1(show)Shi, H.
1(show)Shi, J.
1(show)Shi, Y.
1(show)Shields, A. E.
1(show)Shin, D. W.
1(show)Shiraiwa, M.
1(show)Shirazi-Fard, S.
1(show)Shirota, H.
1(show)Skoko, S.
1(show)Slavíček, P.
1(show)Śmiechowski, M.
1(show)Smith, C. J.
1(show)Sokolov, A. D.
1(show)Soleymanibrojeni, M.
1(show)Soltanabadi, A.
1(show)Song, X.
1(show)Soper, S. A.
1(show)Speybroeck, V. V.
1(show)Spittle, S.
1(show)Sprik, M.
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1(show)Tamayo-Ramos, J. A.
1(show)Tan, J. Y.
1(show)Tan, S. Y. S.
1(show)Tan, Y.
1(show)Tao, G.
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1(show)Tot, A.
1(show)Tow, G. M.
1(show)Träger, J.
1(show)Tretiak, S.
1(show)Troganis, A. N.
1(show)Tsao, Y.
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1(show)Turek, A. M.
1(show)Turmine, M.
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1(show)van Wüllen, C.
1(show)VandeVondele, J.
1(show)Vassetti, D.
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1(show)Vázquez-Montelongo, E. A.
1(show)Vecchietti, J.
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1(show)Velarde-Salcedo, M. V.
1(show)Velez, C.
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1(show)Verma, R.
1(show)Vilčiauskas, L.
1(show)Vilela, P. B.
1(show)Vishnu, K. G.
1(show)Visscher, L.
1(show)Voepel, P.
1(show)Vogel, Y. B.
1(show)Vogl, T.
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1(show)Vraneš, M.
1(show)Vulpe, D.
1(show)Waite, S. L.
1(show)Waghmare, U. V.
1(show)Walter, N. P.
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1(show)Wan, C.
1(show)Wan, L. F.
1(show)Wang, C.
1(show)Wang, C. C.
1(show)Wang, C.-Y.
1(show)Wang, D.
1(show)Wang, F.
1(show)Wang, Q.
1(show)Wang, S.-L.
1(show)Wang, Y. M.
1(show)Wang, Z.
1(show)Waroquier, M.
1(show)Warrag, S. E. E.
1(show)Wasserscheid, P.
1(show)Watkins, M.
1(show)Weber, C. C.
1(show)Weber, I.
1(show)Weber, V.
1(show)Weerakoon-Ratnayake, K. M.
1(show)Wei, F.
1(show)Weigend, F.
1(show)Welsh, I. D.
1(show)Wendler, K.
1(show)Węsicki, J.
1(show)Wetmore, S. D.
1(show)Widdra, W.
1(show)Wiebe, A.
1(show)Wild, M.
1(show)Wilhelm, J.
1(show)Wilson, A. L.
1(show)Windom, Z. W.
1(show)Wodyński, A.
1(show)Wójcik, M. J.
1(show)Wong, B. M.
1(show)Wood, B. C.
1(show)Woodcock, H. L.
1(show)Wu, G.
1(show)Wu, H.
1(show)Xia, K.
1(show)Xie, T.
1(show)Xing, J.
1(show)Xu, J.
1(show)Xu, K.
1(show)Yakunin, S.
1(show)Yalcin, D.
1(show)Yamashita, Y.
1(show)Yang, M.
1(show)Yao, D.
1(show)Yasuo, N.
1(show)Yeganegi, S.
1(show)Yeom, M. S.
1(show)Yi, S.-H.
1(show)Yixin, M.
1(show)Yoshida, Y.
1(show)Yousefi, F.
1(show)Yu, G.
1(show)Yu, J.
1(show)Yu, J. M.
1(show)Yu, L.-J.
1(show)Yu, S.
1(show)Yuan, W.-L.
1(show)Zaby, P.
1(show)Zanasi, R.
1(show)Zandkarimi, B.
1(show)Zang, X.
1(show)Zanin, H. G.
1(show)Zawodzinski, T.
1(show)Zeng, H. J.
1(show)Zhan, C.
1(show)Zhang, D.
1(show)Zhang, G.
1(show)Zhang, G.-H.
1(show)Zhang, H.
1(show)Zhang, J.
1(show)Zhang, K.
1(show)Zhang, Z.
1(show)Zhao, H.
1(show)Zhao, J.
1(show)Zhao, P.
1(show)Zhao, W.
1(show)Zhao, Y.
1(show)Zheludkevich, M. L.
1(show)Zhou, H.
1(show)Zhou, S.
1(show)Zhou, W.
1(show)Zhu, Q.
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1(show)Ziegenbalg, D.
1(show)Zitolo, A.
1(show)Zmich, N.
1(show)Zolghadr, H.
1(show)Zou, W.
1(show)Zubeltzu, J.
1(show)Zylewski, M.

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