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TRAVIS – Trajectory Analyzer and Visualizer

TRAVIS

TRAVIS, which stands for Trajectory Analyzer and Visualizer, is a 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

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 405 such publications, written by 833 different authors.

Go to Author List, go to Journal List.

405 citations in total.  Show continuous list view.

— 2020 —

405 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, accepted.     (DOI 10.1039/C9CP06473G ) ⭳ Bib
Uses TRAVIS for RDF, CDF, Aggr, MSD, RDyn.
404 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, accepted.     (DOI 10.1039/C9CP06798A ) ⭳ Bib
Uses TRAVIS for RDF, NI, Spec.
403 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.
402 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
Uses TRAVIS for RDF, SDF, CDF.
401 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.
400 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.
399 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
Uses TRAVIS for RDF, SDF.
398 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.
397 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.
396 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.
395 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.
394 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
Uses TRAVIS for RDF, CDF.
393 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
Uses TRAVIS for SDF, CDF.
392 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
Uses TRAVIS for SDF, CDF.
391 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.
390 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
Uses TRAVIS.
389 M. T. Ruggiero:
"Invited Review: Modern Methods for Accurately Simulating the Terahertz Spectra of Solids"
J. Infrared Millim. Terahertz Waves 2020, 104.     (DOI 10.1007/s10762-019-00648-3 ) ⭳ Bib
388 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
Uses TRAVIS for RDF, SDF.
387 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
Uses TRAVIS for SDF, CDF.
386 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.
385 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.
384 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
Uses TRAVIS for RDF, SDF, CDF.
383 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.
382 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.
381 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.
380 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.
379 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.
378 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.
377 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.
376 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.
375 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.
374 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.
373 A. Triolo, F. Lo Celso, O. Russina:
"Structural Features of β-Cyclodextrin Solvation in the Deep Eutectic Solvent, Reline"
J. Phys. Chem. B 2020, accepted.     (DOI 10.1021/acs.jpcb.0c00876 ) ⭳ Bib
Uses TRAVIS for RDF, SDF.
372 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
Uses TRAVIS for SDF, CDF.

— 2019 —

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
Uses TRAVIS for RDF, NI, SDF, CDF.
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
Uses TRAVIS for RDF, CDF.
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
Uses TRAVIS for RDF, SDF, CDF, MSD.
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
Uses TRAVIS for RDF, SDF.
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
Uses TRAVIS for RDF, SDF.
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
Uses TRAVIS.
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
Uses TRAVIS for RDF, CDF.
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
Uses TRAVIS for SDF, CDF.
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
Uses TRAVIS for SDF, CDF.
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
Uses TRAVIS.
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
Uses TRAVIS for RDF, NI, SDF, CDF.
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
Uses TRAVIS for SDF, CDF.
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
Uses TRAVIS.
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
Uses TRAVIS for RDF, SDF.
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
Uses TRAVIS for RDF, SDF, CDF.
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
Uses TRAVIS.
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
Uses TRAVIS for RDF, SDF.
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
Uses TRAVIS for RDF, SDF.
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
Uses TRAVIS for RDF, SDF, CDF.
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
Uses TRAVIS for RDF, SDF.
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
Uses TRAVIS for RDF, SDF, CDF.
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
Uses TRAVIS for SDF, CDF.
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
Uses TRAVIS for RDF, NI, SDF.
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, accepted.     (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
Uses TRAVIS for RDF, SDF, CDF.
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, accepted.     (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, 11.     (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
Uses TRAVIS.
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
Uses TRAVIS for RDF, SDF.
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
Uses TRAVIS for SDF, CDF.
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
Uses TRAVIS for SDF, CDF.
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
Uses TRAVIS for RDF, SDF.
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
Uses TRAVIS for RDF, NI, SDF, CDF.
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
Uses TRAVIS for RDF, CDF.
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
Uses TRAVIS for RDF, SDF, CDF.
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
Uses TRAVIS for RDF, SDF, MSD.
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
Uses TRAVIS.
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
Uses TRAVIS.
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
Uses TRAVIS for RDF, SDF.
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
Uses TRAVIS.
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
Uses TRAVIS for SDF, CDF.
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
Uses TRAVIS for RDF, MSD.
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
Uses TRAVIS for RDF, SDF.
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
Uses TRAVIS.
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
Uses TRAVIS for RDF, SDF, CDF.
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
Uses TRAVIS for SDF, CDF.
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
Uses TRAVIS for RDF, NI, SDF.
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
Uses TRAVIS for RDF, SDF.
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
Uses TRAVIS.
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
Uses TRAVIS for RDF, NI, SDF.
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
Uses TRAVIS for SDF, CDF.
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
Uses TRAVIS for RDF, CDF.
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
Uses TRAVIS for SDF, CDF.
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
Uses TRAVIS for SDF, CDF.
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
Uses TRAVIS for SDF, CDF.
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
Uses TRAVIS.
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
Uses TRAVIS for SDF, CDF.
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
Uses TRAVIS for RDF, CDF, MSD.
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
Uses TRAVIS for RDF, SDF, CDF.
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
Uses TRAVIS for RDF, NI, CDF.
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
Uses TRAVIS for RDF, NI, SDF.
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
Uses TRAVIS for RDF, NI, SDF, CDF.
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
Uses TRAVIS for RDF, NI, CDF.
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
Uses TRAVIS for RDF, SDF.
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
Uses TRAVIS for RDF, SDF, CDF, MSD.
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.
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
Uses TRAVIS for RDF, SDF.
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
Uses TRAVIS for RDF, SDF, CDF, MSD.
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
Uses TRAVIS for RDF, SDF, CDF.
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
Uses TRAVIS for RDF, SDF, CDF.
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
Uses TRAVIS for RDF, SDF.
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
Uses TRAVIS for RDF, SDF, CDF.
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
Uses TRAVIS.
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
Uses TRAVIS.
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
Uses TRAVIS for RDF, CDF.
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
Uses TRAVIS for RDF, CDF.
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
Uses TRAVIS.
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
Uses TRAVIS.
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
Uses TRAVIS for RDF, SDF, CDF.
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
Uses TRAVIS for RDF, SDF, CDF.
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
Uses TRAVIS for RDF, SDF.
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
Uses TRAVIS for SDF, CDF.
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
Uses TRAVIS for RDF, CDF.
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
Uses TRAVIS for RDF, NI, SDF.
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
Uses TRAVIS for RDF, CDF.
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
Uses TRAVIS for SDF, CDF.
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
Uses TRAVIS for SDF, CDF.
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
Uses TRAVIS for RDF, SDF.
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
Uses TRAVIS for RDF, CDF.
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
Uses TRAVIS for SDF, CDF.
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
Uses TRAVIS for SDF, CDF.
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
Uses TRAVIS.
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
Uses TRAVIS for RDF, CDF.
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
Uses TRAVIS for RDF, SDF, CDF, 3D CDF.
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
Uses TRAVIS for RDF, NI, CDF.
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
Uses TRAVIS.
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
Uses TRAVIS for RDF, CDF.
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.

833 different authors contributed to the 405 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
60(show)Kirchner, B.
31(show)Brehm, M.
28(show)Hollóczki, O.
26(show)Gontrani, L.
18(show)Mallik, B. S.
16(show)Caminiti, R.
15(show)Campetella, M.
15(show)Russina, O.
14(show)Thomas, M.
13(show)Paul, S.
13(show)Triolo, A.
12(show)Sebastiani, D.
10(show)Gehrke, S.
10(show)Malberg, F.
9(show)Bodo, E.
9(show)Castner, E. W.
9(show)Macchiagodena, M.
9(show)Maginn, E. J.
9(show)Mariani, A.
9(show)Pensado, A. S.
9(show)Ribeiro, M. C. C.
9(show)Weber, H.
8(show)Aparicio, S.
8(show)Idrissi, A.
8(show)Firaha, D. S.
8(show)Lo Celso, F.
7(show)Etinski, M.
7(show)Ghatee, M. H.
7(show)Koverga, V. A.
7(show)Ray, P.
7(show)Stark, A.
7(show)Zolghadr, A. R.
6(show)Acevedo, O.
6(show)Coutinho, J. A. P.
6(show)D'Angelo, P.
6(show)Fakhraee, M.
6(show)Gomes, J. R. B.
6(show)Kalugin, O. N.
6(show)Kowsari, M. H.
6(show)Milovanović, B.
6(show)Migliorati, V.
6(show)Petković, M.
6(show)Ruggiero, M. T.
6(show)Wu, B.
5(show)Biswas, S.
5(show)Cappelli, C.
5(show)Chattaraj, K. G.
5(show)Doherty, B.
5(show)Elfgen, R.
5(show)Gadžurić, S. B.
5(show)Giovannini, T.
5(show)Kapoor, U.
5(show)Mancini, G.
5(show)Marekha, B. A.
5(show)Pagliai, M.
5(show)Shah, J. K.
5(show)Vraneš, M. B.
5(show)Zahn, S.
4(show)Allolio, C.
4(show)Ambrosetti, M.
4(show)Appetecchi, G. B.
4(show)Aquilanti, G.
4(show)Atilhan, M.
4(show)Balducci, A.
4(show)Barone, V.
4(show)Batista, M. L. S.
4(show)Brüssel, M.
4(show)Cordeiro, M. N. D. S.
4(show)Costa, L. T.
4(show)Dokoohaki, M. H.
4(show)Faria, L. F. O.
4(show)Grimme, S.
4(show)Gutiérrez, A.
4(show)Luber, S.
4(show)Macchieraldo, R.
4(show)Moosavi, M.
4(show)Paluch, A. S.
4(show)Pylaeva, S. A.
4(show)Ramondo, F.
4(show)Reddy, T. D. N.
4(show)Serva, A.
4(show)Zeitler, J. A.
4(show)Zhang, Y.
3(show)Banerjee, T.
3(show)Bencivenni, L.
3(show)Biswas, A.
3(show)Borah, S.
3(show)Cabeza, O.
3(show)Cardini, G.
3(show)Chandra, A.
3(show)Docampo-Álvarez, B.
3(show)Ebrahimi, S.
3(show)Gallego, L. J.
3(show)Gómez-González, V.
3(show)Horinek, D.
3(show)Hutter, J.
3(show)Iannuzzi, M.
3(show)Jedlovszky, P.
3(show)Filipe, E. J. M.
3(show)Gholami, M. R.
3(show)Kartha, T. R.
3(show)Kashyap, H. K.
3(show)Kohagen, M.
3(show)Kumar, P. P.
3(show)Lall-Ramnarine, S. I.
3(show)Leonelli, F.
3(show)Lima, T. A.
3(show)Lourenço, T. C.
3(show)Martins, L. F. G.
3(show)Méndez-Morales, T.
3(show)Miannay, F.-A.
3(show)Moosavi, F.
3(show)Morgado, P.
3(show)Nasrabadi, A. T.
3(show)Pádua, A. A. H.
3(show)Page, A. J.
3(show)Pascarelli, S.
3(show)Paschoal, V. H.
3(show)Pinho, S. P.
3(show)Postorino, P.
3(show)Puglisi, A.
3(show)Santis, S. D.
3(show)Smortsova, Y.
3(show)Takamuku, T.
3(show)Tanzi, L.
3(show)Tolstoy, P. M.
3(show)Tot, A. S.
3(show)Varela, L. M.
3(show)Venkatnathan, A.
3(show)von Domaros, M.
3(show)Voroshylova, I. V.
3(show)Welton, T.
3(show)Yadav, V. K.
3(show)Zhao, M.
2(show)Abdullin, D.
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)Bahrami, M.
2(show)Ballirano, P.
2(show)Bernardino, K.
2(show)Bešter-Rogač, M.
2(show)Brehm, P.
2(show)Buchner, R.
2(show)Capitani, F.
2(show)Cassone, G.
2(show)Cisneros, G. A.
2(show)Chiavarino, B.
2(show)Crespo, Y.
2(show)Crestoni, M. E.
2(show)Denisov, G. S.
2(show)di Dio, P. J.
2(show)Drużbicki, K.
2(show)Duque-Redondo, E.
2(show)Fernandez, E. D.
2(show)Ferreira, E. S. C.
2(show)Fleck, N.
2(show)Fornarini, S.
2(show)Frank, I.
2(show)Frate, G. D.
2(show)Gelb, L. D.
2(show)Goloviznina, K.
2(show)Gomes, M. C.
2(show)Goud, V. V.
2(show)Guo, J.
2(show)Hammond, K. D.
2(show)Harries, D.
2(show)Hassanali, A.
2(show)Hölzl, C.
2(show)Hosseini, S. M.
2(show)Hunt, P. A.
2(show)Hwang, G. S.
2(show)Jafta, C. J.
2(show)Figueiredo, N. M.
2(show)Kaur, S.
2(show)Keiderling, U.
2(show)Kelemen, Z.
2(show)Kgagodi, O. W.
2(show)Kiefer, J.
2(show)Klein, A.
2(show)Klein, M. L.
2(show)Koeppe, B.
2(show)Korth, M.
2(show)Kraus, P.
2(show)Kumar, P.
2(show)Lawson Daku, L. M.
2(show)Lehmann, S. B. C.
2(show)Li, B.
2(show)Limbach, H.-H.
2(show)López-Arbeloa, I.
2(show)Lupi, S.
2(show)Luzar, A.
2(show)Mangialardo, S.
2(show)Manzano, H.
2(show)Margulis, C. J.
2(show)Martins, V. L.
2(show)Mbaiwa, F.
2(show)Mittleman, D. M.
2(show)Mohan, M.
2(show)Montagna, M.
2(show)Müller-Plathe, F.
2(show)Negreiros, F. R.
2(show)Nyulászi, L.
2(show)Ohira, A.
2(show)Paek, E.
2(show)Pal, S.
2(show)Papović, S.
2(show)Passos, H.
2(show)Paul, R.
2(show)Pérez-Sánchez, G.
2(show)Perlt, E.
2(show)Peschel, C.
2(show)Plechkova, N. V.
2(show)Prakash, P.
2(show)Procacci, P.
2(show)Raabe, G.
2(show)Rai, N.
2(show)Ramya, K. R.
2(show)Rodríguez, J. R.
2(show)Sadun, C.
2(show)Salma, U.
2(show)Sanchez-Ramirez, N.
2(show)Sangoro, J.
2(show)Scarbath-Evers, L. K.
2(show)Scarpellini, E.
2(show)Schaeffer, N.
2(show)Schöppke, M.
2(show)Schiemann, O.
2(show)Scuderi, D.
2(show)Seddon, K. R.
2(show)Sedghamiz, E.
2(show)Sessa, F.
2(show)Siepmann, J. I.
2(show)Simonetti, E.
2(show)Siqueira, L. J. A.
2(show)Spicher, S.
2(show)Sponer, J.
2(show)Stanković, I. M.
2(show)Stefanovic, R.
2(show)Stowe, H. M.
2(show)Takahashi, K.
2(show)Thar, J.
2(show)Tkachev, N. K.
2(show)Tohidifar, L.
2(show)Torkzadeh, M.
2(show)Torresi, R. M.
2(show)Trenzado, J. L.
2(show)Vöhringer, P.
2(show)Waldvogel, S. R.
2(show)Watermann, T.
2(show)Webber, G. B.
2(show)Wishart, J. F.
2(show)Yadav, S.
2(show)Yamaguchi, M.
2(show)Zakiryanov, D. O.
2(show)Zec, N.
2(show)Zhang, C.
2(show)Zhang, W.
2(show)Zhong, X.
1(show)Aashish, T.
1(show)Abranches, D. O.
1(show)Adamová, G.
1(show)Agrawal, S.
1(show)Ajduković, J.
1(show)Akhavan, O.
1(show)Alavi, S.
1(show)Alenezi, K.
1(show)Ali, S. M.
1(show)Alizadeh, V.
1(show)Allen, C.
1(show)Alznauer, H. T.
1(show)Amarante, G. W.
1(show)Anastácio, M.
1(show)Anderson, B. B.
1(show)Angiolari, F.
1(show)Ansari, Y.
1(show)Antonov, L.
1(show)Apostolidou, C.
1(show)Armbruster, T.
1(show)Artacho, E.
1(show)Ayla, E. Z.
1(show)Bae, S.-W.
1(show)Baker, G. A.
1(show)Baldelli, S.
1(show)Banazadeh, N.
1(show)Barreda, L.
1(show)Batchu, N. K.
1(show)Bauer, M.
1(show)Bauer, T.
1(show)Beck, T. L.
1(show)Bekçioğlu, G.
1(show)Belić, J.
1(show)Bell, R. G.
1(show)Benassi, P.
1(show)Benítez, J. J.
1(show)Berkessel, A.
1(show)Bernardes, C. E. S.
1(show)Bertucci, C.
1(show)Bielicka-Giełdoń, A.
1(show)Binnemans, K.
1(show)Biswas, M. M.
1(show)Biswas, R.
1(show)Blasius, J.
1(show)Blatnik, M.
1(show)Blaumeiser, D.
1(show)Bo, C.
1(show)Bobrowski, M.
1(show)Boczar, M.
1(show)Boda, Ł.
1(show)Bond, A. D.
1(show)Bonivardi, A.
1(show)Bonomo, M.
1(show)Bordi, F.
1(show)Boulougouris, G. C.
1(show)Bovi, D.
1(show)Brancato, G.
1(show)Bratko, D.
1(show)Bregante, D. T.
1(show)Brela, M. Z.
1(show)Brennecke, J. F.
1(show)Broclawik, E.
1(show)Brugger, J.
1(show)Bueno, O. V. M.
1(show)Bukowski, B. C.
1(show)Butler, S. N.
1(show)Butsch, K.
1(show)Bychkov, M. E.
1(show)Cabrita, E. J.
1(show)Cai, Z.
1(show)Cametti, G.
1(show)Camilo, F. F.
1(show)Cardoso, P. F.
1(show)Cardozo, T. M.
1(show)Carrete, J.
1(show)Carvalho, P. J.
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)Chakraborty, D.
1(show)Chakraborty, H.
1(show)Chandramouli, B.
1(show)Chelli, R.
1(show)Chen, H.
1(show)Chen, Q. P.
1(show)Chesneau, E.
1(show)Choudhary, A.
1(show)Chowdhury, J.
1(show)Churakov, S.
1(show)Clark, A. E.
1(show)Clark, R.
1(show)Clark, S. B.
1(show)Clerck, K. D.
1(show)Connolly, J. A. D.
1(show)Contreras, R.
1(show)Cordon, M. J.
1(show)Corinti, D.
1(show)Corvo, M. C.
1(show)Cosby, T.
1(show)Costa, G. C.
1(show)Crisante, F.
1(show)Croft, A. K.
1(show)Cybik, R.
1(show)Czaplewski, C.
1(show)Czurlok, D.
1(show)da Silva, G. C. Q.
1(show)Dalpian, G. M.
1(show)Daniele, M.
1(show)Dasari, S.
1(show)Datka, J.
1(show)de Leeuw, N. H.
1(show)Deb, A. K. S.
1(show)del Valle, J. M.
1(show)Delle Site, L.
1(show)Dembowski, M.
1(show)Deyne, A. V. Y.-D.
1(show)Dhungana, K. B.
1(show)Dilip, H. N.
1(show)Dhiman, S. B.
1(show)Dohm, S.
1(show)Dong, C.
1(show)Dreßler, C.
1(show)Duke, R. E.
1(show)Dupont, J.
1(show)Dutta, B.
1(show)D’Apuzzo, F.
1(show)D’Ilario, L.
1(show)Einloft, S.
1(show)Egidi, F.
1(show)El-Shaikh, M.
1(show)Elgabarty, H.
1(show)Endo, T.
1(show)Ensing, B.
1(show)Epelde-Elezcano, N.
1(show)Erba, A.
1(show)Esser, L.
1(show)Estrada, F. G. A.
1(show)Etschmann, B.
1(show)Fairen-Jimenez, D.
1(show)Fasolato, C.
1(show)Fehér, P. P.
1(show)Fernandez-Alonso, F.
1(show)Fernandez, J. S. L. C.
1(show)Fernandez, R.
1(show)Ferreira, F. F.
1(show)Fetisov, E. O.
1(show)Flaherty, D. W.
1(show)Fligg, R.
1(show)Flores-Ruiz, H. M.
1(show)Formoso, E.
1(show)Fortunelli, A.
1(show)France-Lanord, A.
1(show)Francolini, I.
1(show)Frediani, L.
1(show)Freire, M. G.
1(show)Freitas, R. S.
1(show)Friedrich, J.
1(show)Funghi, G.
1(show)Gallo, M.
1(show)Ganesan, V.
1(show)Garcia, A. R.
1(show)Gathiaka, S.
1(show)Geller, D.
1(show)Gerfo, G. L.
1(show)Gleede, B.
1(show)Gleim, J.
1(show)Gług, M.
1(show)Goel, H.
1(show)Golze, D.
1(show)Gong, Z.
1(show)Görling, A.
1(show)Gounder, R.
1(show)Greeley, J.
1(show)Green, E. C. R.
1(show)Groh, M. F.
1(show)Grossman, J. C.
1(show)Guidoni, L.
1(show)Guirado-López, R. A.
1(show)Guo, X.-Y.
1(show)Gupta, A.
1(show)Gupta, R.
1(show)Haley, J. D.
1(show)Hammer, R.
1(show)Han, F.
1(show)Hansen, A.
1(show)Harper, J. B.
1(show)Harwood, D. B.
1(show)Hazra, P.
1(show)Heitz, M. P.
1(show)Held, C.
1(show)Hemelsoet, K.
1(show)Hempstead, R.
1(show)Henkel, S.
1(show)Henriques, B. J. M.
1(show)Hermann, J.
1(show)Hollas, D.
1(show)Horta, B. A. C.
1(show)Hoshina, H.
1(show)Hujo, W.
1(show)Humbert, M. T.
1(show)Husch, T.
1(show)Iacob, C.
1(show)Ilharco, L. M.
1(show)Ilić, J.
1(show)Imoto, S.
1(show)Izgorodina, E. I.
1(show)Jackson, A. A.
1(show)Jaiswal, A.
1(show)Janković, N. Ž.
1(show)Johnson, A. M.
1(show)Johnson, J. A.
1(show)Jonayat, A. S. M.
1(show)Fileti, E. E.
1(show)Ghaed-Sharaf, T.
1(show)Ghebreab, R.
1(show)Ghosh, P.
1(show)Ghysels, A.
1(show)Gibalova, A. V.
1(show)Giełdoń, A.
1(show)Giernoth, R.
1(show)Giles, C.
1(show)Hillmyer, M. A.
1(show)Hinderberger, D.
1(show)Ji, P.
1(show)Jiang, T.
1(show)Higuchi, Y.
1(show)Kalinko, A.
1(show)Kanemura, T.
1(show)Kapil, V.
1(show)Kärger, J.
1(show)Kast, S. M.
1(show)Katana, B.
1(show)Kavalchuk, M.
1(show)Kazuo, Y.
1(show)Keaveney, S. T.
1(show)Keeble, D. S.
1(show)Kerlé, D.
1(show)Khakan, H.
1(show)Khaliullin, R. Z.
1(show)Khan, I.
1(show)Khashei, F.
1(show)Kibies, P.
1(show)Kirkegaard, M. C.
1(show)Kiselev, M.
1(show)Klein, C.
1(show)Knierbein, M.
1(show)Kojić, M.
1(show)Kölbel, J.
1(show)Könczöl, L.
1(show)Koo, Y.-M.
1(show)Korotkevich, A.
1(show)Korsun, O. M.
1(show)Kremer, F.
1(show)Kressler, J.
1(show)Kroon, M. C.
1(show)Kruse, H.
1(show)Krzystyniak, M.
1(show)Kubo, M.
1(show)Kulkarni, M.
1(show)Kumar, G.
1(show)Kumari, P.
1(show)Kuo, I.-F. W.
1(show)Kurnia, K. A.
1(show)Kuroda, K.
1(show)Kuzmin, A.
1(show)Lafiosca, P.
1(show)Lan, J.
1(show)Lapi, A.
1(show)Lepre, L. F.
1(show)Leroux, F.
1(show)Ley, R. T.
1(show)Li, H.
1(show)Li, Q.
1(show)Liang, M.
1(show)Libuda, J.
1(show)Lindner, J.
1(show)Lingscheid, Y.
1(show)Liu, L. H.
1(show)Liu, W.
1(show)Liu, X.
1(show)Ljungdahl, A.
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1(show)Lodeiro, L.
1(show)Lodge, T. P.
1(show)Lombardo, R.
1(show)Lopes, J. N. C.
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1(show)López-Lemus, J.
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1(show)Luca, G. D.
1(show)Lucas, E. F.
1(show)Łuczyńska, K.
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1(show)MacFarlane, D. R.
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1(show)Mars, J.
1(show)Martinelli, A.
1(show)Martínez-Martínez, V.
1(show)Martino, A.
1(show)Martins, M. A. R.
1(show)Maruyama, S.
1(show)Marx, D.
1(show)Mathon, O.
1(show)Matsumoto, Y.
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1(show)McCabe, C.
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1(show)Melnikov, S. M.
1(show)Menezes, S. C.
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1(show)Miranda, P. B.
1(show)Miskowiec, A.
1(show)Mocci, F.
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1(show)Mohebbi, A.
1(show)Moghadam, P. Z.
1(show)Moldovan, D.
1(show)Mollenhauer, D.
1(show)Montoya, V. M. T.
1(show)Moradi, K.
1(show)Moradi, M.
1(show)Morales-Collazo, O.
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1(show)Mukherjee, A.
1(show)Naderi, O.
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1(show)Oquendo, L. E.
1(show)Ormazábal-Toledo, R.
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1(show)Ottaviani, C.
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1(show)Papavasileiou, K. D.
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1(show)Yeganegi, S.
1(show)Yoshida, Y.
1(show)Yu, J.
1(show)Zakiryanova, I. D.
1(show)Zanasi, R.
1(show)Zandkarimi, B.
1(show)Zhang, J.
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1(show)Zitolo, A.
1(show)Zmich, N.
1(show)Zubeltzu, J.

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The 405 articles shown above were published in 84 different journals.

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68(show)J. Phys. Chem. B
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42(show)J. Chem. Phys.
34(show)J. Mol. Liq.
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8(show)RSC Adv.
6(show)Chem. Eur. J
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6(show)J. Chem. Eng. Data
6(show)J. Chem. Inf. Model.
5(show)ACS Omega
5(show)Chem. Phys.
5(show)Fluid Phase Equilib.
5(show)J. Phys. Chem. A
4(show)ACS Sustainable Chem. Eng.
4(show)ChemSusChem
4(show)Comput. Theor. Chem.
4(show)Int. J. Quantum Chem.
3(show)J. Am. Chem. Soc.
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2(show)ACS Catal.
2(show)Chem. Mater.
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2(show)ChemistrySelect
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2(show)Inorg. Chem.
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2(show)Nanoscale
2(show)New J. Chem.
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2(show)Soft Matter
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1(show)ACS Nano
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1(show)Acc. Chem. Res.
1(show)Arabian J. Chem.
1(show)Beilstein J. Nanotechnol.
1(show)Biophys. Chem.
1(show)C. R. Chim.
1(show)Chem. Eng.
1(show)Chem. Geol.
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1(show)Chemistry Africa
1(show)ChemistryOpen
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1(show)Ind. Eng. Chem. Res.
1(show)Inorganics
1(show)Int. J. Mol. Sci.
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1(show)J. Mol. Model.
1(show)J. Non-Cryst. Solids
1(show)J. Phys.: Condens. Matter
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1(show)J. Supercrit. Fluids
1(show) J. Theor. Comput. Chem.
1(show)Langmuir
1(show)Mol. Phys.
1(show)Mol. Simul.
1(show)Molecules
1(show)Phys. Chem. Miner.
1(show)Phys. Rev. Lett.
1(show)Phys. Scr.
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1(show)Symmetry
1(show)Theor. Chem. Acc.
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1(show)Z. Phys. Chem.

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