78 |
A. Triolo, V. V. Chaban, F. Lo Celso, F. Leonelli, M. Vogel, E. Steinrücken, A. D. Giudice, C. Ottaviani, J. A. Kenar, O. Russina: "Oleochemical Carbonates: A Comprehensive Characterization of an Emerging Class of Organic Compounds" J. Mol. Liq. 2023, 369, 120854. (DOI 10.1016/j.molliq.2022.120854 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, SFac, MSD . |
77 |
M. Torkzadeh, M. Moosavi: "CO2 Capture Using Dicationic Ionic Liquids (DILs): Molecular Dynamics and DFT-IR Studies on the Role of Cations" J. Chem. Phys. 2023, 158 (2), 24503. (DOI 10.1063/5.0131507 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, Aggr, MSD , RDyn, Domain. |
76 |
E. Sookhaki, A. R. Zolghadr, M. Namazian: "The Effect of Various Partial Atomic Charges on the Bulk and Liquid/Vacuum Interface Properties of Iodobenzene Derivatives at their Melting Points" J. Mol. Graph. Model. 2023, 119, 108400. (DOI 10.1016/j.jmgm.2022.108400 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, MSD . |
75 |
Q. Yi, X. Hao, X. Li, H. Dong, L. Sun: "Effect of TiO2 Nanoparticles on the Mass Transfer Process of Absorption of Toluene: Experimental Investigation and Molecular Dynamics Simulation" J. Environ. Chem. Eng. 2023, 11 (2), 109474. (DOI 10.1016/j.jece.2023.109474 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, MSD . |
74 |
C. Benito, R. Alcalde, M. Atilhan, S. Aparicio: "High-Pressure Properties of Type V Natural Deep Eutectic Solvents: The Case of Menthol : Thymol" J. Mol. Liq. 2023, 376, 121398. (DOI 10.1016/j.molliq.2023.121398 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, CDF, SFac, MSD , Voro, Domain. |
73 |
J. V. L. Mota, M. Albuquerque, D. Brandell, L. T. Costa: "Exploring Structural and Dynamical Properties of Polymer-Ionic Liquid Ternary Electrolytes for Sodium Ion Batteries" Electrochim. Acta 2023, 4, 142635. (DOI 10.1016/j.electacta.2023.142635 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, MSD . |
72 |
R. Ghosh, C. Parida, S. Chowdhuri: "Hydrogen Bonding Behavior of Ethanol-Trifluoroethanol Binary Mixtures and Its Effects on the Water Structure and Dynamics in Ternary Aqueous-Ethanol-Trifluoroethanol Solutions" Chem. Phys. 2023, 225, 111956. (DOI 10.1016/j.chemphys.2023.111956 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, MSD . |
71 |
J. L. Trenzado, C. Benito, M. Atilhan, S. Aparicio: "Hydrophobic Deep Eutectic Solvents Based on Cineole and Organic Acids" J. Mol. Liq. 2023, 377, 121322. (DOI 10.1016/j.molliq.2023.121322 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, CDF, MSD , RDyn. |
70 |
A. Soltanabadi: "Molecular Simulations of Thermodynamic Properties of Trigeminal Tri-Cationic Ionic Liquids: Number of Rings and Anion Type Effects" Struct. Chem. 2023, 34 (3), 945–958. (DOI 10.1007/s11224-022-02044-5 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, MSD . |
69 |
K. Shimizu, M. Watanabe, J. N. C. Lopes, A. A. de Freitas: "The Heterogeneous Nature of the Lithium-Ion Diffusion in Highly Concentrated Sulfolane-Based Liquid Electrolytes" J. Mol. Liq. 2023, 382, 121983. (DOI 10.1016/j.molliq.2023.121983 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SFac, Aggr, MSD , CMat. |
68 |
Dhananjay, B. S. Mallik: "Cage Dynamics-Mediated High Ionic Transport in Li-O2 Batteries with a Hybrid Aprotic Electrolyte: LiTFSI, Sulfolane, and N,N-Dimethylacetamide" J. Phys. Chem. B 2023, 127 (13), 2991–3000. (DOI 10.1021/acs.jpcb.2c07829 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, CDF, Aggr, MSD . |
67 |
T. C. Lourenço, L. M. S. Barros, C. G. Anchieta, T. C. M. Nepel, J. P. O. Júlio, L. G. Dias, R. M. Filho, G. Doubek, J. L. F. D. Silva: "Tuning Aprotic Solvent Properties with Long Alkyl Chain Ionic Liquid for Lithium-Based Electrolytes" J. Mater. Chem.A 2022, 10 (21), 11684–11701. (DOI 10.1039/D1TA10592B ) ⭳ Bib
Uses TRAVIS for CDF, SFac, MSD . |
66 |
F. Khorrami, M. H. Kowsari: "Tracing the Origin of Heterogeneities in the Local Structure and Very Sluggish Dynamics of [Cho][Gly] Ionic Liquid Confined between Rutile and Graphite Slit Nanopores: A MD Study" J. Chem. Phys. 2022, 156 (21), 214701. (DOI 10.1063/5.0092381 ) ⭳ Bib
Uses TRAVIS for RDF, CDF, DProf, Aggr, MSD , RDyn, Spec. |
65 |
H. Moradi, N. Farzi: "The Investigation of Deep Eutectic Electrolyte Based on Choline Chloride: Ethylene Glycol in 1:3 m Ratio and Lithium Hexafluorophosphate Salt for Application in Lithium-Ion Batteries" J. Mol. Liq. 2022, 360, 119476. (DOI 10.1016/j.molliq.2022.119476 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, MSD . |
64 |
J. Yao, L. Xiao, C. Li, B. Wang, Y. Chen, X. Yan, Z. Cui: "Exploration of the Multiscale Interaction Mechanism between Natural Deep Eutectic Solvents and Silybin by QC Calculation and MD Simulation" J. Mol. Liq. 2022, 363, 119768. (DOI 10.1016/j.molliq.2022.119768 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, MSD . |
63 |
D. K. Panda, B. L. Bhargava: "Effect of Hydration on Intermolecular Interactions in Tetrabutylammonium Chloride Based Deep Eutectic Solvents" J. Mol. Liq. 2022, 363, 119959. (DOI 10.1016/j.molliq.2022.119959 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, SFac, Aggr, MSD . |
62 |
Z. O. Memar, M. Moosavi: "A Combined QTAIM, DFT and Molecular Dynamics Study on the Nanoscale Dynamical and Structural Organization of Imidazolium-Based Dicationic Ionic Liquids" J. Mol. Liq. 2022, 365, 120186. (DOI 10.1016/j.molliq.2022.120186 ) ⭳ Bib
Uses TRAVIS for SDF, CDF, Aggr, MSD , Domain. |
61 |
L. Dick, T. Stettner, Y. Liu, S. Liu, B. Kirchner, A. Balducci: "Hygroscopic Protic Ionic Liquids As Electrolytes for Electric Double Layer Capacitors" Energy Storage Mater. 2022, 53, 744–753. (DOI 10.1016/j.ensm.2022.09.025 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, MSD , Domain. |
60 |
N. Kumar, P. K. Naik, T. Banerjee: "Molecular Dynamic Insights into the Distinct Solvation Structures of Aromatic and Aliphatic Compounds in Monoethanolamine-Based Deep Eutectic Solvents" J. Phys. Chem. B 2022, 126 (26), 4925–4938. (DOI 10.1021/acs.jpcb.2c01735 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, MSD . |
59 |
L. Sakhtemanian, M. H. Ghatee: "Simulation Investigation of Bulk and Surface Properties of Liquid Benzonitrile: Ring Stacking-Assessment and Deconvolution" ACS Omega 2022, 7 (29), 25693–25704. (DOI 10.1021/acsomega.2c00953 ) ⭳ Bib
Uses TRAVIS for RDF, CDF, Aggr, MSD . |
58 |
C. Kirsch, C. Dreßler, D. Sebastiani: "Atomistic Diffusion Pathways of Lithium Ions in Crystalline Lithium Silicides from ab initio Molecular Dynamics Simulations" J. Phys. Chem. C 2022, 126 (29), 12136–12149. (DOI 10.1021/acs.jpcc.2c01555 ) ⭳ Bib |
57 |
D. Penley, X. Wang, Y.-Y. Lee, M. N. Garaga, R. Ghahremani, S. Greenbaum, E. J. Maginn, B. Gurkan: "Lithium Solvation and Mobility in Ionic Liquid Electrolytes with Asymmetric Sulfonyl-Cyano Anion" J. Chem. Eng. Data 2022, 67 (8), 1810–1823. (DOI 10.1021/acs.jced.2c00294 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, DProf, Aggr, MSD . |
56 |
A. Biswas, B. S. Mallik: "Ionic Dynamics and Vibrational Spectral Diffusion of a Protic Alkylammonium Ionic Salt through Intrinsic Cationic N–H Vibrational Probe from FPMD Simulations" J. Phys. Chem. A 2022, 126 (31), 5134–5147. (DOI 10.1021/acs.jpca.2c03387 ) ⭳ Bib
Uses TRAVIS for SDF, CDF, Aggr, MSD . |
55 |
A. Biswas, B. S. Mallik: "Molecular Simulation-Guided Spectroscopy of Imidazolium-Based Ionic Liquids and Effects of Methylation on Ion-Cage and -Pair Dynamics" J. Phys. Chem. B 2022, 126 (43), 8838–8850. (DOI 10.1021/acs.jpcb.2c04901 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, Aggr, MSD . |
54 |
L. Liu, B. Su, Q. Wei, X. Ren: "Separation of Lactic Acid Based on Amide-Based Hydrophobic Deep Eutectic Solvents: Insights from Experiments and Molecular Dynamics Simulations" ACS Sustainable Chem. Eng. 2022, 10 (47), 15589–15598. (DOI 10.1021/acssuschemeng.2c05079 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, MSD . |
53 |
W. Liu, B. Liu, Z. Pan, Y. Qu, K. Diao, Q. Sun, G. Lv, P. Zhao, D. Chen, W. Fang: "Electric Resonance-Based Depressurization and Augmented Injection in Low-Permeability Reservoirs" Energy Fuels 2022, 36 (23), 14220–14229. (DOI 10.1021/acs.energyfuels.2c03232 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, DProf, Aggr, MSD . |
52 |
S. S. Moosavi, A. R. Zolghadr: "Structural Transitions of Anionic, Cationic, and Nonionic Surfactant Solutions Confined between Amorphous SiO2 Slabs: Molecular Dynamics Simulations" Ind. Eng. Chem. Res. 2022, 61 (50), 18390–18399. (DOI 10.1021/acs.iecr.2c03151 ) ⭳ Bib
Uses TRAVIS for RDF, Aggr, MSD . |
51 |
J. Xing, Y. Qu, Z. Su, M. Zhou, C. Sun, Y. Wang, P. Cui: "Phase Equilibria and Mechanism Insights into the Separation of Isopropyl Acetate and Methanol by Deep Eutectic Solvents" Ind. Eng. Chem. Res. 2022, 61 (51), 18881–18893. (DOI 10.1021/acs.iecr.2c03488 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, MSD . |
50 |
W. Zhou, Y. Zhang, M. Salanne: "Effects of Fluoride Salt Addition to the Physico-Chemical Properties of the MgCl2-NaCl-KCl Heat Transfer Fluid: A Molecular Dynamics Study" Sol. Energy Mater. Sol. Cells 2022, 239, 111649. (DOI 10.1016/j.solmat.2022.111649 ) ⭳ Bib
Uses TRAVIS for RDF, MSD . |
49 |
S. Yu, R. Chu, X. Li, G. Wu, X. Meng: "Combined ReaxFF and ab initio MD Simulations of Brown Coal Oxidation and Coal–Water Interactions" Entropy 2022, 24 (1), 71. (DOI 10.3390/e24010071 ) ⭳ Bib |
48 |
F. Philippi, K. Goloviznina, Z. Gong, S. Gehrke, B. Kirchner, A. A. H. Pádua, P. A. Hunt: "Charge Transfer and Polarisability in Ionic Liquids: A Case Study" Phys. Chem. Chem. Phys. 2022, 24 (5), 3144–3162. (DOI 10.1039/D1CP04592J ) ⭳ Bib
Uses TRAVIS for RDF, SFac, MSD , Power. |
47 |
H. Alptekin, H. Au, E. Olsson, J. Cottom, A. C. S. Jensen, T. F. Headen, Q. Cai, A. J. Drew, M. C. Ribadeneyra, M. Titirici: "Elucidation of the Solid Electrolyte Interphase Formation Mechanism in Micro-Mesoporous Hard-Carbon Anodes" Adv. Mater. Interfaces 2022, 9 (8), 2101267. (DOI 10.1002/admi.202101267 ) ⭳ Bib |
46 |
T. Ghaed-Sharaf, A. Omidvar: "Exploring the Permeability of Covid-19 Drugs within the Cellular Membrane: A Molecular Dynamics Simulation Study" Phys. Chem. Chem. Phys. 2022, 24 (10), 6215–6224. (DOI 10.1039/D1CP05550J ) ⭳ Bib
Uses TRAVIS for RDF, CDF, DProf, MSD . |
45 |
W. Zhou, Y. Zhang, M. Salanne: "Effects of Fluoride Salt Addition to the Physico-Chemical Properties of the MgCl2–NaCl–KCl Heat Transfer Fluid: A Molecular Dynamics Study" Sol. Energy Mater Sol. Cells 2022, 239, 111649. (DOI 10.1016/j.solmat.2022.111649 ) ⭳ Bib
Uses TRAVIS for RDF, MSD . |
44 |
S. Spittle, D. Poe, B. Doherty, C. Kolodziej, L. Heroux, M. A. Haque, H. Squire, T. Cosby, Y. Zhang, C. Fraenza, S. Bhattacharyya, M. Tyagi, J. Peng, R. A. Elgammal, T. Zawodzinski, M. Tuckerman, S. Greenbaum, B. Gurkan, C. Burda, M. Dadmun, E. J. Maginn, J. Sangoro: "Evolution of Microscopic Heterogeneity and Dynamics in Choline Chloride-Based Deep Eutectic Solvents" Nat. Commun. 2022, 13, 219. (DOI 10.1038/s41467-021-27842-z ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Aggr, MSD . |
43 |
P. J. George Varghese, D. A. David, A. Karuth, J. F. M. Jafferali, P. M. Sabura Begum, J. J. George, B. Rasulev, P. Raghavan: "Experimental and Simulation Studies on Nonwoven Polypropylene–Nitrile Rubber Blend: Recycling of Medical Face Masks to an Engineering Product" ACS Omega 2022, 7 (6), 4791–4803. (DOI 10.1021/acsomega.1c04913 ) ⭳ Bib |
42 |
Q. Guo, Q. Liu, Y. Zhao: "Insights into the Structure and Dynamics of Imidazolium Ionic Liquid and Tetraethylene Glycol Dimethyl Ether Cosolvent Mixtures: A Molecular Dynamics Approach" Nanomaterials 2021, 11 (10), 2512. (DOI 10.3390/nano11102512 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, MSD , RDyn. |
41 |
I. Kim, S. Choi, J.-H. Kwon, S. J. Ahn, M. S. Yeom, H. S. Lee, S.-H. Yi, Y. H. Kim: "Formation of Arsenic Clusters in InAs Nanowires with an Al2O3 Shell" RSC Adv. 2021, 11 (1), 177–182. (DOI 10.1039/D0RA06505F ) ⭳ Bib |
40 |
S. Gehrke, P. Ray, T. Stettner, A. Balducci, B. Kirchner: "Water in Protic Ionic Liquid Electrolytes: From Solvent Separated Ion Pairs to Water Clusters" ChemSusChem 2021, 14 (16), 3315–3324. (DOI 10.1002/cssc.202100660 ) ⭳ Bib
Uses TRAVIS for RDF, CDF, Aggr, MSD , RDyn, Domain. |
39 |
V. Alizadeh, B. Kirchner: "Molecular Level Insight into the Solvation of Cellulose in Deep Eutectic Solvents" J. Chem. Phys. 2021, 155 (8), 84501. (DOI 10.1063/5.0058333 ) ⭳ Bib
Uses TRAVIS for RDF, NI, MSD , Voro, Sankey. |
38 |
A. Szabadi, R. Elfgen, R. Macchieraldo, F. L. Kearns, H. L. Woodcock, B. Kirchner, C. Schröder: "Comparison between ab initio and Polarizable Molecular Dynamics Simulations of 1-Butyl-3-methylimidazolium Tetrafluoroborate and Chloride in Water" J. Mol. Liq. 2021, 337, 116521. (DOI 10.1016/j.molliq.2021.116521 ) ⭳ Bib
Uses TRAVIS for RDF, MSD , Spec. |
37 |
T. C. Lourenço, M. Ebadi, M. Panzer, D. Brandell, L. Costa: "A Molecular Dynamics Study of a Fully Zwitterionic Copolymer/Ionic Liquid-Based Electrolyte: Li+ Transport Mechanisms and Ionic Interactions" J. Comput. Chem. 2021, 42 (23), 1689–1703. (DOI 10.1002/jcc.26706 ) ⭳ Bib
Uses TRAVIS for RDF, NI, MSD . |
36 |
D. Rauber, F. Philippi, B. Kuttich, J. Becker, T. Kraus, P. Hunt, T. Welton, R. Hempelmann, C. W. M. Kay: "Curled Cation Structures Accelerate the Dynamics of Ionic Liquids" Phys. Chem. Chem. Phys. 2021, 23 (37), 21042–21064. (DOI 10.1039/D1CP02889H ) ⭳ Bib
Uses TRAVIS for SDF, MSD . |
35 |
Y. Cheng, Y. Guo, H. He, W. Ding, Y. Diao, F. Huo: "Mechanistic Understanding of CO2 Adsorption and Diffusion in the Imidazole Ionic Liquid–Hexafluoroisopropylidene Polyimide Composite Membrane" Ind. Eng. Chem. Res. 2021, 60 (16), 6027–6037. (DOI 10.1021/acs.iecr.1c00567 ) ⭳ Bib |
34 |
T. C. Lourenço, L. G. Dias, J. L. F. D. Silva: "Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries" ACS Appl. Energy Mater. 2021, 4 (5), 4444–4458. (DOI 10.1021/acsaem.1c00059 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, MSD . |
33 |
T. Méndez-Morales, Z. Li, M. Salanne: "Computational Screening of the Physical Properties of Water-In-Salt Electrolytes" Batter. Supercaps 2021, 4 (4), 646–652. (DOI 10.1002/batt.202000237 ) ⭳ Bib
Uses TRAVIS for RDF, NI, MSD , Domain. |
32 |
L. Esser, R. Macchieraldo, R. Elfgen, M. Sieland, B. M. Smarsly, B. Kirchner: "TiCl4 Dissolved in Ionic Liquid Mixtures from ab initio Molecular Dynamics Simulations" Molecules 2021, 26 (1), 79. (DOI 10.3390/molecules26010079 ) ⭳ Bib
Uses TRAVIS for RDF, NI, Aggr, MSD , Voro, Domain, Power. |
31 |
E. Roos, M. Brehm: "A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc]/Water Mixtures" Phys. Chem. Chem. Phys. 2021, 23 (2), 1242–1253. (DOI 10.1039/D0CP04537C ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, Aggr, MSD . |
30 |
E. Duque-Redondo, K. Yamada, H. Manzano: "Effect of Chloride and Sulfate in the Immobilization of Cs-137 in C-S-H Gel" J. Adv. Concr. Technol. 2021, 19 (1), 95–105. (DOI 10.3151/jact.19.95 ) ⭳ Bib |
29 |
E. Duque-Redondo, K. Yamada, H. Manzano: "Cs Retention and Diffusion in C-S-H at Different Ca/Si Ratio" Cem. Concr. Res. 2021, 140, 106294. (DOI 10.1016/j.cemconres.2020.106294 ) ⭳ Bib |
28 |
M. Torkzadeh, M. Moosavi: "Heterogeneity in Microstructures and Dynamics of Dicationic Ionic Liquids with Symmetric and Asymmetric Cations" J. Mol. Liq. 2021, 330, 115632. (DOI 10.1016/j.molliq.2021.115632 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, SFac, Aggr, MSD , RDyn, Domain. |
27 |
G. C. Q. da Silva, F. G. Oliveira, W. F. de Souza, M. C. K. de Oliveira, P. M. Esteves, B. A. C. Horta: "Effects of Paraffin, Fatty Acid and Long Alkyl Chain Phenol on the Solidification of n-Hexadecane under Harsh Subcooling Condition: A Molecular Dynamics Simulation Study" Fuel 2021, 285, 119029. (DOI 10.1016/j.fuel.2020.119029 ) ⭳ Bib
Uses TRAVIS for RDF, MSD . |
26 |
S. F. Ayatollahi, M. Bahrami, M. H. Ghatee, T. Ghaed-Sharaf: "Simulating the Effect of Anion on Spreading of Nanodroplet and the Monolayer Behavior of Quaternary Ammonium-Based Ionic Liquids on Li(100) and Li(110) Metal Facets" Ind. Eng. Chem. Res. 2020, 59 (37), 16258–16272. (DOI 10.1021/acs.iecr.0c02442 ) ⭳ Bib
Uses TRAVIS for RDF, NI, MSD . |
25 |
T. D. N. Reddy, B. S. Mallik: "Connecting Correlated and Uncorrelated Transport to Dynamics of Ionic Interactions in Cyclic Ammonium-Based Ionic Liquids" J. Phys. Chem. B 2020, 124 (31), 6813–6824. (DOI 10.1021/acs.jpcb.0c00577 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, Aggr, MSD . |
24 |
M. Brehm, M. Thomas, S. Gehrke, B. Kirchner: "TRAVIS—A Free Analyzer for Trajectories from Molecular Simulation" J. Chem. Phys. 2020, 152 (16), 164105. (DOI 10.1063/5.0005078 ) ⭳ Bib
Uses TRAVIS for CDF, Aggr, MSD , Domain, Power, Spec, NC, Order, Sankey, CMat. |
23 |
C. Dreßler, D. Sebastiani: "Effect of Anion Reorientation on Proton Mobility in the Solid Acids Family CsHyXO4 (X = S, P, Se, y = 1, 2) from ab initio Molecular Dynamics Simulations" Phys. Chem. Chem. Phys. 2020, 22, 10738–10752. (DOI 10.1039/C9CP06473G ) ⭳ Bib
Uses TRAVIS for RDF, CDF, Aggr, MSD , RDyn. |
22 |
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 . |
21 |
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. |
20 |
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. |
19 |
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 |
18 |
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. |
17 |
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 . |
16 |
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. |
15 |
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. |
14 |
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 . |
13 |
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 . |
12 |
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. |
11 |
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 . |
10 |
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 . |
9 |
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 . |
8 |
M. Brehm, G. Saddiq, T. Watermann, D. Sebastiani: "Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers" J. Phys. Chem. B 2017, 121 (35), 8311–8321. (DOI 10.1021/acs.jpcb.7b06520 ) ⭳ Bib
Uses TRAVIS for RDF, DProf, MSD , Order. |
7 |
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 . |
6 |
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. |
5 |
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. |
4 |
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 . |
3 |
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 . |
2 |
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. |
1 |
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. |