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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. Chem. Phys.”. 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)


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

63 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.
62 Y. Nishimura, H. Nakai:
"Species-Selective Nanoreactor Molecular Dynamics Simulations Based on Linear-Scaling Tight-Binding Quantum Chemical Calculations"
J. Chem. Phys. 2023, 158 (5), 54106.     (DOI 10.1063/5.0132573 ) ⭳ Bib
Uses TRAVIS for RDF, NI.
61 S. Chatterjee, T. Chowdhury, S. Bagchi:
"Does Variation in Composition Affect Dynamics When Approaching the Eutectic Composition?"
J. Chem. Phys. 2023, 158 (11), 114203.     (DOI 10.1063/5.0139153 ) ⭳ Bib
Uses TRAVIS for SDF.
60 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.
59 T.-Y. Hsu, R. Berthin, A. Serva, K. Reeves, M. Salanne, G. Jeanmairet:
"Electron Transfer of Functionalized Quinones in Acetonitrile"
J. Chem. Phys. 2022, 157 (9), 94103.     (DOI 10.1063/5.0102238 ) ⭳ Bib
Uses TRAVIS for SDF, CDF.
58 A. Hartl, F. Jurányi, M. Krack, P. Lunkenheimer, A. Schulz, D. Sheptyakov, C. Paulmann, M. Appel, S.-H. Park:
"Dynamically Disordered Hydrogen Bonds in the Hureaulite-Type Phosphatic Oxyhydroxide Mn5[(PO4)2(PO3(OH))2](HOH)4"
J. Chem. Phys. 2022, 156 (9), 94502.     (DOI 10.1063/5.0083856 ) ⭳ Bib
Uses TRAVIS for SDF.
57 S. Rozas, N. Alomari, S. Aparicio, M. Atilhan:
"Nanoscopic Study on Carvone-Terpene Based Natural Deep Eutectic Solvents"
J. Chem. Phys. 2021, 155 (22), 224702.     (DOI 10.1063/5.0074823 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, CDF.
56 M. G. Münst, M. Oncák, M. K. Beyer, C. van der Linde:
"Infrared Spectroscopy of CO3•-(H2O)1,2 and CO4•-(H2O)1,2"
J. Chem. Phys. 2021, 154 (8), 84301.     (DOI 10.1063/5.0038280 ) ⭳ Bib
Uses TRAVIS for Spec.
55 L. Huang, E. S. Frank, S. Riahi, D. J. Tobias, V. H. Grassian:
"Adsorption of Constitutional Isomers of Cyclic Monoterpenes on Hydroxylated Silica Surfaces"
J. Chem. Phys. 2021, 154 (12), 124703.     (DOI 10.1063/5.0042467 ) ⭳ Bib
Uses TRAVIS for Power, Spec.
54 I. Shumilin, D. Harries:
"Cyclodextrin Solubilization in Hydrated Reline: Resolving the Unique Stabilization Mechanism in a Deep Eutectic Solvent"
J. Chem. Phys. 2021, 154 (22), 224505.     (DOI 10.1063/5.0052537 ) ⭳ Bib
Uses TRAVIS for SDF.
53 O. S. Hammond, G. Simon, M. C. Gomes, A. A. H. Pádua:
"Tuning the Solvation of Indigo in Aqueous Deep Eutectics"
J. Chem. Phys. 2021, 154 (22), 224502.     (DOI 10.1063/5.0051069 ) ⭳ Bib
Uses TRAVIS for SDF, SFac.
52 A. Triolo, M. E. D. Pietro, A. Mele, F. Lo Celso, M. Brehm, V. D. Lisio, A. Martinelli, P. Chater, O. Russina:
"Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent"
J. Chem. Phys. 2021, 154 (24), 244501.     (DOI 10.1063/5.0054048 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, SFac, Sankey.
51 R. Berthin, A. Serva, K. G. Reeves, E. Heid, C. Schröder, M. Salanne:
"Solvation of Anthraquinone and Tempo Redox-Active Species in Acetonitrile Using a Polarizable Force Field"
J. Chem. Phys. 2021, 155 (7), 74504.     (DOI 10.1063/5.0061891 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, SFac, Power.
50 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.
49 Q. Zhu, Y. Gu, L. Hu, T. Gaudin, M. Fan, J. Ma:
"Shear Viscosity Prediction of Alcohols, Hydrocarbons, Halogenated, Carbonyl, Nitrogen-Containing, and Sulfur Compounds Using the Variable Force Fields"
J. Chem. Phys. 2021, 154 (7), 74502.     (DOI 10.1063/5.0038267 ) ⭳ Bib
Uses TRAVIS for RDF, SDF.
48 V. Alizadeh, L. Esser, B. Kirchner:
"How Is CO2 Absorbed into a Deep Eutectic Solvent?"
J. Chem. Phys. 2021, 154 (9), 94503.     (DOI 10.1063/5.0038093 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Voro.
47 W. Meng, Y. Jiang, D. Rothschild, M. Lipke, G. Hall, L. Wang:
"Modeling the Structure and Infrared Spectra of Omega-3 Fatty Acid Esters"
J. Chem. Phys. 2020, 153 (3), 35101.     (DOI 10.1063/5.0015402 ) ⭳ Bib
Uses TRAVIS for SDF.
46 K. Bernardino, Y. Zhang, M. C. C. Ribeiro, E. J. Maginn:
"Effect of Alkyl-Group Flexibility on the Melting Point of Imidazolium-Based Ionic Liquids"
J. Chem. Phys. 2020, 153 (4), 44504.     (DOI 10.1063/5.0015992 ) ⭳ Bib
Uses TRAVIS for RDF.
45 S. G. Balasubramani, G. P. Chen, S. Coriani, M. Diedenhofen, M. S. Frank, Y. J. Franzke, F. Furche, R. Grotjahn, M. E. Harding, C. Hättig, A. Hellweg, B. Helmich-Paris, C. Holzer, U. Huniar, M. Kaupp, A. M. Khah, S. K. Khani, T. Müller, F. Mack, B. D. Nguyen, S. M. Parker, E. Perlt, D. Rappoport, K. Reiter, S. Roy, M. Rückert, G. Schmitz, M. Sierka, E. Tapavicza, D. P. Tew, C. van Wüllen, V. K. Voora, F. Weigend, A. Wodyński, J. M. Yu:
"TURBOMOLE: Modular Program Suite for ab initio Quantum-Chemical and Condensed-Matter Simulations"
J. Chem. Phys. 2020, 152 (18), 184107.     (DOI 10.1063/5.0004635 ) ⭳ Bib
44 T. D. Kühne, M. Iannuzzi, M.Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borštnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter:
"CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations"
J. Chem. Phys. 2020, 152 (19), 194103.     (DOI 10.1063/5.0007045 ) ⭳ Bib
43 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.
42 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.
41 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.
40 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.
39 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.
38 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.
37 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.
36 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.
35 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.
34 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.
33 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.
32 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.
31 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.
30 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.
29 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.
28 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.
27 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.
26 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.
25 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.
24 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.
23 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.
22 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.
21 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.
20 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
19 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.
18 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.
17 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.
16 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.
15 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.
14 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.
13 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.
12 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.
11 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.
10 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.
9 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
8 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.
7 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.
6 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.
5 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.
4 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.
3 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.
2 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.
1 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.

— Author List —

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

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274 different authors contributed to the 63 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
8(show)Gontrani, L.
7(show)Kirchner, B.
6(show)Bodo, E.
6(show)Campetella, M.
6(show)Castner, E. W.
6(show)Wu, B.
5(show)Caminiti, R.
4(show)Brehm, M.
4(show)Hollóczki, O.
4(show)Ribeiro, M. C. C.
3(show)Gomes, M. C.
3(show)Thomas, M.
2(show)Alizadeh, V.
2(show)Aparicio, S.
2(show)Bernardino, K.
2(show)Berthin, R.
2(show)Chattaraj, K. G.
2(show)Costa, L. T.
2(show)Faria, L. F. O.
2(show)Hutter, J.
2(show)Iannuzzi, M.
2(show)Ghatee, M. H.
2(show)Gehrke, S.
2(show)Khaliullin, R. Z.
2(show)Krack, M.
2(show)Lall-Ramnarine, S. I.
2(show)Lo Celso, F.
2(show)Lourenço, T. C.
2(show)Luber, S.
2(show)Maginn, E. J.
2(show)Mangialardo, S.
2(show)Margulis, C. J.
2(show)Müller, T.
2(show)Pádua, A. A. H.
2(show)Paul, S.
2(show)Perlt, E.
2(show)Postorino, P.
2(show)Russina, O.
2(show)Salanne, M.
2(show)Serva, A.
2(show)Takahashi, K.
2(show)Triolo, A.
2(show)Zhang, Y.
1(show)Adamová, G.
1(show)Alomari, N.
1(show)Ambrosetti, M.
1(show)Andermatt, S.
1(show)Ando, R. A.
1(show)Ansari, Y.
1(show)Apostolidou, C.
1(show)Appel, M.
1(show)Appetecchi, G. B.
1(show)Atilhan, M.
1(show)Bagchi, S.
1(show)Bahrami, M.
1(show)Baker, G. A.
1(show)Balasubramani, S. G.
1(show)Baldelli, S.
1(show)Bani-Hashemian, M. H.
1(show)Beck, T. L.
1(show)Belleflamme, F.
1(show)Ben, M.Del
1(show)Bencivenni, L.
1(show)Bethune, I.
1(show)Beyer, M. K.
1(show)Borštnik, U.
1(show)Bovi, D.
1(show)Bratko, D.
1(show)Bussy, A.
1(show)Capitani, F.
1(show)Cappelli, C.
1(show)Cardoso, P. F.
1(show)Ceccacci, F.
1(show)Chater, P.
1(show)Chatterjee, S.
1(show)Chowdhury, T.
1(show)Chulkov, S.
1(show)Chen, G. P.
1(show)Chiavarino, B.
1(show)Clerck, K. D.
1(show)Coriani, S.
1(show)Corinti, D.
1(show)Costa, G. C.
1(show)Crespo, Y.
1(show)Crestoni, M. E.
1(show)Deyne, A. V. Y.-D.
1(show)Dhungana, K. B.
1(show)Diedenhofen, M.
1(show)D’Apuzzo, F.
1(show)Endo, T.
1(show)Esser, L.
1(show)Fan, M.
1(show)Fornarini, S.
1(show)Frank, E. S.
1(show)Frank, M. S.
1(show)Franzke, Y. J.
1(show)Furche, F.
1(show)Gaudin, T.
1(show)Glöß, A.
1(show)Goloviznina, K.
1(show)Golze, D.
1(show)Grassian, V. H.
1(show)Grimme, S.
1(show)Grotjahn, R.
1(show)Gu, Y.
1(show)Guidon, M.
1(show)Guidoni, L.
1(show)Hall, G.
1(show)Hammond, O. S.
1(show)Hansen, A.
1(show)Harding, M. E.
1(show)Harries, D.
1(show)Hartl, A.
1(show)Hassanali, A.
1(show)Hättig, C.
1(show)Holmberg, N.
1(show)Holzer, C.
1(show)Hsu, T.-Y.
1(show)Hu, L.
1(show)Huang, L.
1(show)Huniar, U.
1(show)Fernandez, E. D.
1(show)Fernandez, J. S. L. C.
1(show)Firaha, D. S.
1(show)Ghaed-Sharaf, T.
1(show)Ghysels, A.
1(show)Giles, C.
1(show)Giovannini, T.
1(show)Hellweg, A.
1(show)Helmich-Paris, B.
1(show)Hemelsoet, K.
1(show)Hehn, A.
1(show)Heid, E.
1(show)Heitz, M. P.
1(show)Jafta, C. J.
1(show)Jakobovits, A. S.
1(show)Jeanmairet, G.
1(show)Jiang, Y.
1(show)Jurányi, F.
1(show)Kaupp, M.
1(show)Kelemen, Z.
1(show)Khah, A. M.
1(show)Khani, S. K.
1(show)Khorrami, F.
1(show)Korth, M.
1(show)Kowsari, M. H.
1(show)Kühne, T. D.
1(show)Kuroda, K.
1(show)Laino, T.
1(show)Lass, M.
1(show)Lazzaro, A.
1(show)Leonelli, F.
1(show)Lepre, L. F.
1(show)Ley, R. T.
1(show)Liang, M.
1(show)Lima, T. A.
1(show)Lipke, M.
1(show)Lisio, V. D.
1(show)Lopes, J. N. C.
1(show)Luca, A. D.
1(show)Lunkenheimer, P.
1(show)Lupi, S.
1(show)Luzar, A.
1(show)Ma, J.
1(show)Maccelli, A.
1(show)Mack, F.
1(show)Maitre, P.
1(show)Malberg, F.
1(show)Mariani, A.
1(show)Marincola, F. C.
1(show)Martinelli, A.
1(show)Martino, A.
1(show)Mele, A.
1(show)Meng, W.
1(show)Meyer, T. D.
1(show)Montagna, M.
1(show)Moosavi, F.
1(show)Moosavi, M.
1(show)Mundy, C. J.
1(show)Münst, M. G.
1(show)Nakai, H.
1(show)Nguyen, B. D.
1(show)Nishimura, Y.
1(show)Nyulászi, L.
1(show)Oncák, M.
1(show)Pabst, H.
1(show)Page, A. J.
1(show)Paluch, A. S.
1(show)Papacostas, K. A.
1(show)Park, S.-H.
1(show)Parker, S. M.
1(show)Paschoal, V. H.
1(show)Pasinszki, T.
1(show)Paulmann, C.
1(show)Pauwels, E.
1(show)Peñalber-Johnstone, C.
1(show)Pensado, A. S.
1(show)Pietro, M. E. D.
1(show)Plechkova, N. V.
1(show)Plessl, C.
1(show)Pollard, T. P.
1(show)Puglisi, A.
1(show)Ramdihal, J. D.
1(show)Ramondo, F.
1(show)Rappoport, D.
1(show)Ray, P.
1(show)Riahi, S.
1(show)Riso, R. R.
1(show)Reeves, K.
1(show)Reeves, K. G.
1(show)Reiter, K.
1(show)Rothschild, D.
1(show)Roy, S.
1(show)Rozas, S.
1(show)Rückert, M.
1(show)Rybkin, V. V.
1(show)Sadun, C.
1(show)Santis, S. D.
1(show)Schade, R.
1(show)Schmitz, G.
1(show)Schröder, C.
1(show)Schulz, A.
1(show)Schütt, O.
1(show)Schenter, G. K.
1(show)Scheiber, H.
1(show)Schiffmann, F.
1(show)Scuderi, D.
1(show)Sebastiani, D.
1(show)Seddon, K. R.
1(show)Shafiei, M.
1(show)Shumilin, I.
1(show)Simon, G.
1(show)Siqueira, L. J. A.
1(show)Seewald, P.
1(show)Sferrazza, A.
1(show)Sheptyakov, D.
1(show)Shi, Y.
1(show)Shirota, H.
1(show)Sierka, M.
1(show)Smith, C. J.
1(show)Speybroeck, V. V.
1(show)Stefanovic, R.
1(show)Stein, F.
1(show)Strachan, A.
1(show)Sumner, R. A.
1(show)Tabacchi, G.
1(show)Taillefumier, M.
1(show)Tanzi, L.
1(show)Tapavicza, E.
1(show)Tew, D. P.
1(show)Tobias, D. J.
1(show)Torkzadeh, M.
1(show)van der Linde, C.
1(show)van Wüllen, C.
1(show)VandeVondele, J.
1(show)Vishnu, K. G.
1(show)von Domaros, M.
1(show)Voora, V. K.
1(show)Wagle, D. V.
1(show)Wang, L.
1(show)Waroquier, M.
1(show)Watkins, M.
1(show)Webber, G. B.
1(show)Weber, H.
1(show)Weber, V.
1(show)Wilhelm, J.
1(show)Wishart, J. F.
1(show)Weigend, F.
1(show)Wodyński, A.
1(show)Yamashita, Y.
1(show)Yu, J. M.
1(show)Zhao, M.
1(show)Zhu, Q.
1(show)Zolghadr, A. R.

— Journal List —

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The 63 articles shown above were published in 1 different journals.

CitationsJournal Name
63(show)J. Chem. Phys.