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TRAVIS – Trajectory Analyzer and Visualizer

TRAVIS

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

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

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

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

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

Want to join the TRAVIS team? There are two PhD positions available in the group of Prof. Martin Brehm at the University of Paderborn (Germany). Please see the official announcements in German and English language. You can apply until 15.03.2024.

— Work Citing TRAVIS —

Only showing results in journal “J. Phys. Chem. B”. Show all citations.

Go to Author List, go to Journal List.

Show only articles where TRAVIS was used to compute...

 ... any result (766)

 ... RDFs (g(r), Radial Distribution Functions) (358)

 ... Number Integrals / Coordination Numbers (110)

 ... SDFs (Spatial Distribution Functions) (374)

 ... CDFs (Combined Distribution Functions) (210)

 ... 3D CDFs (3)

 ... Structure Factors / van Howe Correlations (59)

 ... Density Profiles (30)

 ... Aggregate Lifetimes (H Bonds, ...), Reactive Flux (86)

 ... MSDs (Mean Square Displacements), Diffusion Coefficients (78)

 ... Vector Reorientation Dynamics / Rotational Relaxation Times (17)

 ... Voronoi Statistics / Surface Coverage / Visualization (20)

 ... Voronoi-based Domain Analysis (39)

 ... Power Spectra / Vibrational Density of States (67)

 ... Vibrational Spectra (IR, Raman, VCD, ROA) (79)

 ... Bulk Phase Normal Modes (8)

 ... Order Parameters (3)

 ... Sankey Diagrams / Hydrogen Bond Topology (8)

 ... Connection Matrix (8)


119 citations match the query.  Show sub-lists per year.

119 A. Biswas, B. S. Mallik:
"Direct Correlation between Short-Range Vibrational Spectral Diffusion and Localized Ion-Cage Dynamics of Water-in-Salt Electrolytes"
J. Phys. Chem. B 2023, 127 (1), 236–248.     (DOI 10.1021/acs.jpcb.2c04391 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, Aggr.
118 K. Goloviznina, M. Salanne:
"Electrochemical Properties and Local Structure of the Tempo/Tempo+ Redox Pair in Ionic Liquids"
J. Phys. Chem. B 2023, 127 (3), 742–756.     (DOI 10.1021/acs.jpcb.2c07238 ) ⭳ Bib
Uses TRAVIS for RDF, CDF.
117 A. Malik, H. K. Kashyap:
"Solvation Shell Structures of Ammonia in Reline and Ethaline Deep Eutectic Solvents"
J. Phys. Chem. B 2023, 127 (11), 2499–2510.     (DOI 10.1021/acs.jpcb.2c07929 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, CDF, Spec.
116 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.
115 R. Clark, J. Ávila, M. C. Gomes, A. A. H. Padua:
"Solvation Environments in Porous Ionic Liquids Determine Selectivity in CO2 Conversion to Cyclic Carbonates"
J. Phys. Chem. B 2023, 127 (14), 3266–3277.     (DOI 10.1021/acs.jpcb.2c08788 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, DProf, Domain.
114 O. Shayestehpour, S. Zahn:
"Ion Correlation in Choline Chloride–Urea Deep Eutectic Solvent (Reline) from Polarizable Molecular Dynamics Simulations"
J. Phys. Chem. B 2022, 126 (18), 3439–3449.     (DOI 10.1021/acs.jpcb.1c10671 ) ⭳ Bib
Uses TRAVIS for RDF.
113 J. Grelska, K. Jurkiewicz, A. Burian, S. Pawlus:
"Supramolecular Structure of Phenyl Derivatives of Butanol Isomers"
J. Phys. Chem. B 2022, 126 (19), 3563–3571.     (DOI 10.1021/acs.jpcb.2c01269 ) ⭳ Bib
Uses TRAVIS for SFac.
112 K. Yue, B. Doherty, O. Acevedo:
"Comparison between ab initio Molecular Dynamics and OPLS-Based Force Fields for Ionic Liquid Solvent Organization"
J. Phys. Chem. B 2022, 126 (21), 3908–3919.     (DOI 10.1021/acs.jpcb.2c01636 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF.
111 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.
110 A. Biswas, B. S. Mallik:
"Microheterogeneity-Induced Vibrational Spectral Dynamics of Aqueous 1-Alkyl-3-methylimidazolium Tetrafluoroborate Ionic Liquids of Different Cationic Chain Lengths"
J. Phys. Chem. B 2022, 126 (29), 5523–5533.     (DOI 10.1021/acs.jpcb.2c03561 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, Domain.
109 A. Malik, H. K. Kashyap:
"Solvent Organization around Methane Dissolved in Archetypal Reline and Ethaline Deep Eutectic Solvents As Revealed by AIMD Investigation"
J. Phys. Chem. B 2022, 126 (34), 6472–6482.     (DOI 10.1021/acs.jpcb.2c02406 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, Spec.
108 V. Koverga, Á. Juhász, D. Dudariev, M. Lebedev, A. Idrissi, P. Jedlovszky:
"Local Structure of DMF–Water Mixtures, as Seen from Computer Simulations and Voronoi Analysis"
J. Phys. Chem. B 2022, 126 (36), 6964–6978.     (DOI 10.1021/acs.jpcb.2c02235 ) ⭳ Bib
Uses TRAVIS for RDF, NI.
107 V. Sundaram, A. V. Lyulin, B. Baumeier:
"Effect of Solvent Removal Rate and Annealing on the Interface Properties in a Blend of a Diketopyrrolopyrrole-Based Polymer with Fullerene"
J. Phys. Chem. B 2022, 126 (38), 7445–7453.     (DOI 10.1021/acs.jpcb.2c04609 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF.
106 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.
105 F. Yan, K. Mukherjee, M. Maroncelli, H. J. Kim:
"Infrared Spectroscopy of Li+ Solvation in EMImBF4 and in Propylene Carbonate: Ab initio Molecular Dynamics and Experiment"
J. Phys. Chem. B 2022, 126 (46), 9643–9662.     (DOI 10.1021/acs.jpcb.2c06326 ) ⭳ Bib
Uses TRAVIS for RDF, Spec, NC.
104 L. Wylie, G. Perli, J. Avila, S. Livi, J. Duchet-Rumeau, M. C. Gomes, A. Padua:
"Theoretical Analysis of Physical and Chemical CO2 Absorption by Tri- and Tetraepoxidized Imidazolium Ionic Liquids"
J. Phys. Chem. B 2022, 126 (47), 9901–9910.     (DOI 10.1021/acs.jpcb.2c06630 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF.
103 C. V. Nguyen, M. Peng, T. T. Duignan, A. V. Nguyen:
"Salting-Up of Surfactants at the Surface of Saline Water As Detected by Tensiometry and SFG and Supported by Molecular Dynamics Simulation"
J. Phys. Chem. B 2022, 126 (5), 1063–1075.     (DOI 10.1021/acs.jpcb.1c08114 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, DProf.
102 M. I. Cabaço, M. Besnard, C. Cruz, P. Morgado, G. M. C. Silva, E. J. M. Filipe, J. A. P. Coutinho, Y. Danten:
"Breaking the Structure of Liquid Hydrogenated Alcohols Using Perfluorinated tert-Butanol: A Multitechnique Approach (Infrared, Raman, and X-Ray Scattering) Analyzed by Dft and Molecular Dynamics Calculations"
J. Phys. Chem. B 2022, 126 (9), 1992–2004.     (DOI 10.1021/acs.jpcb.1c10776 ) ⭳ Bib
Uses TRAVIS for RDF, SFac.
101 A. Triolo, V. D. Lisio, F. Lo Celso, G. B. Appetecchi, B. Fazio, P. Chater, A. Martinelli, F. Sciubba, O. Russina:
"Liquid Structure of a Water-in-Salt Electrolyte with a Remarkably Asymmetric Anion"
J. Phys. Chem. B 2021, 125 (45), 12500–12517.     (DOI 10.1021/acs.jpcb.1c06759 ) ⭳ Bib
Uses TRAVIS for RDF.
100 P. D. Mitev, W. J. Briels, K. Hermansson:
"Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO2"
J. Phys. Chem. B 2021, 125 (51), 13886–13895.     (DOI 10.1021/acs.jpcb.1c06123 ) ⭳ Bib
Uses TRAVIS for RDF, CDF, Power.
99 M. H. Rahman, S. Senapati:
"Effects of Ionic Liquids on Aqueous Urea Solutions: Insights into the Ionic Liquid-Assisted Protein Renaturation"
J. Phys. Chem. B 2021, 125 (18), 4808–4818.     (DOI 10.1021/acs.jpcb.1c00586 ) ⭳ Bib
Uses TRAVIS for SDF.
98 N. Dubouis, A. France-Lanord, A. Brige, M. Salanne, A. Grimaud:
"Anion Specific Effects Drive the Formation of Li-Salt Based Aqueous Biphasic Systems"
J. Phys. Chem. B 2021, 125 (20), 5365–5372.     (DOI 10.1021/acs.jpcb.1c01750 ) ⭳ Bib
Uses TRAVIS for Voro, Domain.
97 S. Shirazi-Fard, F. Mohammadpour, A. R. Zolghadr, A. Klein:
"Encapsulation and Release of Doxorubicin from TiO2 Nanotubes: Experiment, Density Functional Theory Calculations, and Molecular Dynamics Simulation"
J. Phys. Chem. B 2021, 125 (21), 5549–5558.     (DOI 10.1021/acs.jpcb.1c02648 ) ⭳ Bib
Uses TRAVIS for CDF.
96 T. D. N. Reddy, B. S. Mallik:
"Hydrogen Bond Kinetics, Ionic Dynamics, and Voids in the Binary Mixtures of Protic Ionic Liquids with Alkanolamines"
J. Phys. Chem. B 2021, 125 (21), 5587–5600.     (DOI 10.1021/acs.jpcb.0c10658 ) ⭳ Bib
Uses TRAVIS for SDF, Aggr.
95 A. Biswas, B. S. Mallik:
"Dynamics of Ionic Liquid through Intrinsic Vibrational Probes Using the Dispersion-Corrected DFT Functionals"
J. Phys. Chem. B 2021, 125 (25), 6994–7008.     (DOI 10.1021/acs.jpcb.1c04960 ) ⭳ Bib
Uses TRAVIS for CDF.
94 K.-J. Jeong, J. G. McDaniel, A. Yethiraj:
"Deep Eutectic Solvents: Molecular Simulations with a First-Principles Polarizable Force Field"
J. Phys. Chem. B 2021, 125 (26), 7177–7186.     (DOI 10.1021/acs.jpcb.1c01692 ) ⭳ Bib
Uses TRAVIS for SDF.
93 T. D. N. Reddy, B. S. Mallik:
"Solvent-Assisted Li-Ion Transport and Structural Heterogeneity in Fluorinated Battery Electrolytes"
J. Phys. Chem. B 2021, 125 (37), 10551–10561.     (DOI 10.1021/acs.jpcb.1c05537 ) ⭳ Bib
Uses TRAVIS for Aggr.
92 A. E. Eisenhart, T. L. Beck:
"Quantum Simulations of Hydrogen Bonding Effects in Glycerol Carbonate Electrolyte Solutions"
J. Phys. Chem. B 2021, 125 (8), 2157–2166.     (DOI 10.1021/acs.jpcb.0c10942 ) ⭳ Bib
Uses TRAVIS for RDF, CDF.
91 M. McEldrew, Z. A. H. Goodwin, H. Zhao, M. Z. Bazant, A. A. Kornyshev:
"Correlated Ion Transport and the Gel Phase in Room Temperature Ionic Liquids"
J. Phys. Chem. B 2021, 125 (10), 2677–2689.     (DOI 10.1021/acs.jpcb.0c09050 ) ⭳ Bib
Uses TRAVIS for SDF.
90 I. I. Chip J. Smith, D. V. Wagle, N. Bhawawet, S. Gehrke, O. Hollóczki, S. V. Pingali, H. O’Neill, G. A. Baker:
"Combined Small-Angle Neutron Scattering, Diffusion NMR, and Molecular Dynamics Study of a Eutectogel: Illuminating the Dynamical Behavior of Glyceline Confined in Bacterial Cellulose Gels"
J. Phys. Chem. B 2020, 124 (35), 7647–7658.     (DOI 10.1021/acs.jpcb.0c04916 ) ⭳ Bib
Uses TRAVIS for RDF, Voro.
89 S. Pal, R. Roy, S. Paul:
"Potential of a Natural Deep Eutectic Solvent, Glyceline, in the Thermal Stability of the Trp-Cage Mini-Protein"
J. Phys. Chem. B 2020, 124 (35), 7598–7610.     (DOI 10.1021/acs.jpcb.0c03501 ) ⭳ Bib
Uses TRAVIS for SDF.
88 O. Shayestehpour, S. Zahn:
"Molecular Features of Reline and Homologous Deep Eutectic Solvents Contributing to Nonideal Mixing Behavior"
J. Phys. Chem. B 2020, 124 (35), 7586–7597.     (DOI 10.1021/acs.jpcb.0c03091 ) ⭳ Bib
Uses TRAVIS for RDF, NI.
87 U. Kapoor, J. K. Shah:
"Macroscopic Differentiators for Microscopic Structural Nonideality in Binary Ionic Liquid Mixtures"
J. Phys. Chem. B 2020, 124 (36), 7849–7856.     (DOI 10.1021/acs.jpcb.0c03740 ) ⭳ Bib
Uses TRAVIS for SDF.
86 J. Hunold, J. Eisermann, M. Brehm, D. Hinderberger:
"Characterization of Aqueous Lower-Polarity Solvation Shells around Amphiphilic 2,2,6,6-Tetramethylpiperidine-1-oxyl Radicals in Water"
J. Phys. Chem. B 2020, 124 (39), 8601–8609.     (DOI 10.1021/acs.jpcb.0c04863 ) ⭳ Bib
Uses TRAVIS for SDF, CDF.
85 H. Jung, A. Yethiraj:
"Phase Behavior of Poly(Ethylene Oxide) in Room Temperature Ionic Liquids: A Molecular Simulation and Deep Neural Network Study"
J. Phys. Chem. B 2020, 124 (41), 9230–9238.     (DOI 10.1021/acs.jpcb.0c06510 ) ⭳ Bib
Uses TRAVIS for SDF.
84 V. A. Koverga, N. Maity, F.-A. Miannay, O. N. Kalugin, A. Juhasz, A. Świątek, K. Polok, T. Takamuku, P. Jedlovszky, A. Idrissi:
"Voronoi Polyhedra As a Tool for the Characterization of Inhomogeneous Distribution in 1-Butyl-3-Methylimidazolium Cation-Based Ionic Liquids"
J. Phys. Chem. B 2020, 124 (46), 10419–10434.     (DOI 10.1021/acs.jpcb.0c07398 ) ⭳ Bib
Uses TRAVIS for RDF, SFac, Voro.
83 M. Torkzadeh, M. Moosavi:
"Probing the Effect of Side Alkyl Chain Length on the Structural and Dynamical Micro-Heterogeneities in Dicationic Ionic Liquids"
J. Phys. Chem. B 2020, 124 (50), 11446–11462.     (DOI 10.1021/acs.jpcb.0c07034 ) ⭳ Bib
Uses TRAVIS for SDF, CDF, SFac, Aggr, RDyn, Domain.
82 S. Borah:
"Hydration Properties of HnPO4n−3 (n = 0−3) from ab initio Molecular Dynamics Simulations"
J. Phys. Chem. B 2020, 124 (26), 5454–5464.     (DOI 10.1021/acs.jpcb.0c01769 ) ⭳ Bib
Uses TRAVIS for SDF, CDF.
81 A. M. Sampaio, L. J. A. Siqueira:
"Ether-Functionalized Sulfonium Ionic Liquid and its Binary Mixtures with Acetonitrile As Electrolyte for Electrochemical Double Layer Capacitors: A Molecular Dynamics Study"
J. Phys. Chem. B 2020, 124 (30), 6679–6689.     (DOI 10.1021/acs.jpcb.0c02643 ) ⭳ Bib
Uses TRAVIS for SDF.
80 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.
79 M. H. Kowsari, S. M. Torabi:
"Molecular Dynamics Insights into the Nanoscale Structural Organization and Local Interaction of Aqueous Solutions of Ionic Liquid 1-Butyl-3-Methylimidazolium Nitrate"
J. Phys. Chem. B 2020, 124 (32), 6972–6985.     (DOI 10.1021/acs.jpcb.0c01803 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, SFac.
78 S. Yadav, A. Chandra:
"Solvation Shell of the Nitrite Ion in Water: An ab initio Molecular Dynamics Study"
J. Phys. Chem. B 2020, 124 (33), 7194–7204.     (DOI 10.1021/acs.jpcb.0c02221 ) ⭳ Bib
Uses TRAVIS for SDF.
77 K.-J. Jeong, J. G. McDaniel, A. Yethiraj:
"A Transferable Polarizable Force Field for Urea Crystals and Aqueous Solutions"
J. Phys. Chem. B 2020, 124 (34), 7475–7483.     (DOI 10.1021/acs.jpcb.0c05814 ) ⭳ Bib
Uses TRAVIS for SDF.
76 V. Alizadeh, F. Malberg, A. A. H. Pádua, B. Kirchner:
"Are there Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from ab initio Molecular Dynamics"
J. Phys. Chem. B 2020, 124 (34), 7433–7443.     (DOI 10.1021/acs.jpcb.0c04844 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF.
75 N. Paul, P. K. Naik, B. D. Ribeiro, P. S. G. Pattader, I. M. Marrucho, T. Banerjee:
"Molecular Dynamics Insights and Water Stability of Hydrophobic Deep Eutectic Solvents Aided Extraction of Nitenpyram from an Aqueous Environment"
J. Phys. Chem. B 2020, 124 (34), 7405–7420.     (DOI 10.1021/acs.jpcb.0c03647 ) ⭳ Bib
Uses TRAVIS for SDF, CDF.
74 T. D. N. Reddy, B. S. Mallik:
"Ionic Dynamics of Hydroxylammonium Ionic Liquids: A Classical Molecular Dynamics Simulation Study"
J. Phys. Chem. B 2020, 124 (24), 4960–4974.     (DOI 10.1021/acs.jpcb.0c01388 ) ⭳ Bib
Uses TRAVIS for Aggr.
73 Y. Zhang, D. Poe, L. Heroux, H. Squire, B. W. Doherty, Z. Long, M. Dadmun, B. Gurkan, M. E. Tuckerman, E. J. Maginn:
"Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline"
J. Phys. Chem. B 2020, 124 (25), 5251–5264.     (DOI 10.1021/acs.jpcb.0c04058 ) ⭳ Bib
Uses TRAVIS for RDF, SFac, Aggr.
72 S. Rozas, M. Atilhan, S. Aparicio:
"Insights on (C, BN, Si, Ge, MoS2) Nanotubes in Reline Deep Eutectic Solvent"
J. Phys. Chem. B 2020, 124 (17), 3556–3567.     (DOI 10.1021/acs.jpcb.0c01253 ) ⭳ Bib
Uses TRAVIS.
71 F. Khorrami, M. H. Kowsari:
"Tracing Local Nanostructure of the Aqueous Solutions of the Biocompatible [Cho][Gly] Ionic Liquid: Importance of Hydrogen Bond Attraction between Like-Charged Ions"
J. Phys. Chem. B 2020, 124 (18), 3770–3783.     (DOI 10.1021/acs.jpcb.0c01796 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, Spec.
70 U. Kapoor, A. Jayaraman:
"Self-Assembly of Allomelanin Dimers and the Impact of Poly(Ethylene Glycol) on the Assembly: A Molecular Dynamics Simulation Study"
J. Phys. Chem. B 2020, 124 (13), 2702–2714.     (DOI 10.1021/acs.jpcb.0c00226 ) ⭳ Bib
Uses TRAVIS for Voro, Domain.
69 S. Pal, S. Paul:
"Understanding the Role of Reline, a Natural DES, on Temperature-Induced Conformational Changes of C-kit G-Quadruplex DNA: A Molecular Dynamics Study"
J. Phys. Chem. B 2020, 124 (15), 3123–3136.     (DOI 10.1021/acs.jpcb.0c00644 ) ⭳ Bib
68 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.
67 A. Triolo, F. Lo Celso, O. Russina:
"Structural Features of β-Cyclodextrin Solvation in the Deep Eutectic Solvent, Reline"
J. Phys. Chem. B 2020, 124 (13), 2652–2660.     (DOI 10.1021/acs.jpcb.0c00876 ) ⭳ Bib
Uses TRAVIS for RDF, SDF.
66 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.
65 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.
64 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.
63 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.
62 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.
61 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.
60 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.
59 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.
58 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.
57 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.
56 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.
55 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.
54 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.
53 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.
52 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.
51 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.
50 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.
49 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.
48 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.
47 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.
46 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.
45 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.
44 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.
43 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.
42 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.
41 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.
40 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.
39 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.
38 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.
37 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.
36 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.
35 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.
34 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.
33 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.
32 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.
31 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.
30 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.
29 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.
28 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.
27 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.
26 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.
25 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.
24 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.
23 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.
22 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.
21 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.
20 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.
19 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.
18 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.
17 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.
16 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.
15 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.
14 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.
13 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.
12 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.
11 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
10 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.
9 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.
8 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.
7 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.
6 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.
5 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.
4 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.
3 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.
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.

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318 different authors contributed to the 119 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
4(show)Acevedo, O.
1(show)Agieienko, V.
1(show)Akhavan, O.
1(show)Alizadeh, V.
1(show)Allen, C.
1(show)Allolio, C.
1(show)Anastácio, M.
1(show)Ando, R. A.
2(show)Aparicio, S.
1(show)Appetecchi, G. B.
1(show)Aquilanti, G.
2(show)Atilhan, M.
1(show)Avila, J.
1(show)Ávila, J.
1(show)Baker, G. A.
2(show)Balducci, A.
1(show)Banazadeh, N.
3(show)Banerjee, T.
1(show)Batchu, N. K.
3(show)Batista, M. L. S.
1(show)Baumeier, B.
1(show)Bazant, M. Z.
1(show)Beck, T. L.
1(show)Bekçioğlu, G.
1(show)Bernardino, K.
1(show)Besnard, M.
1(show)Bhawawet, N.
1(show)Binnemans, K.
5(show)Biswas, A.
1(show)Biswas, S.
1(show)Bo, C.
1(show)Boczar, M.
1(show)Boda, Ł.
1(show)Bodo, E.
2(show)Borah, S.
1(show)Bordi, F.
1(show)Brela, M. Z.
1(show)Brennecke, J. F.
6(show)Brehm, M.
1(show)Briels, W. J.
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4(show)Jedlovszky, P.
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7(show)Kirchner, B.
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2(show)Kohagen, M.
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