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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).


— Work Citing TRAVIS —

Only showing work with “Voronoi-based Domain Analysis” from TRAVIS. Show all citations.

Go to Author List, go to Journal List.

28 citations match the query.  Show continuous list view.

— 2021 —

28 S. J. R. Vargas, G. Pérez-Sánchez, N. Schaeffer, J. A. P. Coutinho:
"Solvent Extraction in Extended Hydrogen Bonded Fluids – Separation of Pt(IV) from Pd(II) Using Topo-Based Type V DES"
Green Chem. 2021, 23 (12), 4540–4550.     (DOI 10.1039/D1GC00829C ) ⭳ Bib
Uses TRAVIS for
Domain
.
27 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
.
26 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
.
25 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
.
24 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.
23 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
.

— 2020 —

22 S. J. R. Vargas, H. Passos, N. Schaeffer, J. A. P. Coutinho:
"Integrated Leaching and Separation of Metals Using Mixtures of Organic Acids and Ionic Liquids"
Molecules 2020, 25 (23), 5570.     (DOI 10.3390/molecules25235570 ) ⭳ Bib
Uses TRAVIS for SDF,
Domain
.
21 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
.
20 N. Dubouis, A. Serva, R. Berthin, G. Jeanmairet, B. Porcheron, E. Salager, M. Salanne, A. Grimaud:
"Tuning Water Reduction through Controlled Nanoconfinement within an Organic Liquid Matrix"
Nature Catalysis 2020, 3 (8), 656–663.     (DOI 10.1038/s41929-020-0482-5 ) ⭳ Bib
Uses TRAVIS for
Domain
.
19 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.
18 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
.
17 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
.
16 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
.
15 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
.
14 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
.

— 2019 —

13 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
.
12 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
.
11 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
.
10 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
.
9 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
.
8 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
.

— 2018 —

7 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
.
6 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
.
5 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
.

— 2017 —

4 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 —

3 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
.
2 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.

— 2015 —

1 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
.


— Author List —

Only showing work with “Voronoi-based Domain Analysis” from TRAVIS. Show all citations.

Go to Article List, go to Journal List.

67 different authors contributed to the 28 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
11(show)Kirchner, B.
6(show)Gehrke, S.
5(show)Hollóczki, O.
4(show)Kapoor, U.
3(show)Brehm, M.
3(show)Coutinho, J. A. P.
3(show)Elfgen, R.
3(show)Ray, P.
3(show)Salanne, M.
3(show)Schaeffer, N.
3(show)Shah, J. K.
3(show)Thomas, M.
2(show)Balducci, A.
2(show)Dubouis, N.
2(show)Grimaud, A.
2(show)Macchieraldo, R.
2(show)Mallik, B. S.
2(show)Moosavi, M.
2(show)Reddy, T. D. N.
2(show)Stettner, T.
2(show)Torkzadeh, M.
2(show)Vargas, S. J. R.
1(show)Abranches, D. O.
1(show)Alizadeh, V.
1(show)Batchu, N. K.
1(show)Berthin, R.
1(show)Binnemans, K.
1(show)Brige, A.
1(show)Caminiti, R.
1(show)Campetella, M.
1(show)Celia-Silva, L. G.
1(show)Clark, R.
1(show)Cosby, T.
1(show)Esser, L.
1(show)France-Lanord, A.
1(show)Geller, D.
1(show)Gontrani, L.
1(show)Jayaraman, A.
1(show)Jeanmairet, G.
1(show)Filipe, E. J. M.
1(show)Firaha, D. S.
1(show)Korth, M.
1(show)Li, Z.
1(show)Lucas, E. F.
1(show)Luzar, A.
1(show)Malberg, F.
1(show)Mariani, A.
1(show)Martins, L. F. G.
1(show)Martins, M. A. R.
1(show)Méndez-Morales, T.
1(show)Morgado, P.
1(show)Pádua, A. A. H.
1(show)Passos, H.
1(show)Pérez-Sánchez, G.
1(show)Pinho, S. P.
1(show)Porcheron, B.
1(show)Salager, E.
1(show)Sánchez, P. B.
1(show)Sangoro, J.
1(show)Serva, A.
1(show)Sieland, M.
1(show)Silva, L. P.
1(show)Smarsly, B. M.
1(show)Vilela, P. B.
1(show)von Domaros, M.
1(show)Weber, H.
1(show)Welton, T.

— Journal List —

Only showing work with “Voronoi-based Domain Analysis” from TRAVIS. Show all citations.

Go to Article List, go to Author List.

The 28 articles shown above were published in 16 different journals.

CitationsJournal Name
5(show)J. Phys. Chem. B
3(show)ChemPhysChem
3(show)Molecules
3(show)Phys. Chem. Chem. Phys.
2(show)ChemSusChem
2(show)J. Chem. Phys.
1(show)Acc. Chem. Res.
1(show)Batter. Supercaps
1(show)Energy Fuels
1(show)Faraday Discuss.
1(show)Green Chem.
1(show)J. Mol. Liq.
1(show)J. Phys. Chem. Lett.
1(show) J. Theor. Comput. Chem.
1(show)Nature Catalysis
1(show)RSC Adv.