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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 Statistics / Surface Coverage / Visualization” from TRAVIS. Show all citations.

Go to Author List, go to Journal List.

14 citations match the query.  Show continuous list view.

— 2021 —

14 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.
13 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
.

— 2020 —

12 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
.
11 B. Demir, K.-Y. Chan, D. J. Searles:
"Structural Electrolytes Based on Epoxy Resins and Ionic Liquids: A Molecular-Level Investigation"
Macromolecules 2020, 53 (18), 7635–7649.     (DOI 10.1021/acs.macromol.0c00824 ) ⭳ Bib
Uses TRAVIS for
Voro
.
10 V. 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
.
9 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.
8 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.
7 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.

— 2019 —

6 S. Gehrke, R. Macchieraldo, B. Kirchner:
"Understanding the Fluidity of Condensed Phase Systems in Terms of Voids—Novel Algorithm, Implementation and Application"
Phys. Chem. Chem. Phys. 2019, 21 (9), 4988–4997.     (DOI 10.1039/C8CP07120A ) ⭳ Bib
Uses TRAVIS for RDF, Aggr,
Voro
.

— 2018 —

5 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.
4 R. Macchieraldo, L. Esser, R. Elfgen, P. Voepel, S. Zahn, B. M. Smarsly, B. Kirchner:
"Hydrophilic Ionic Liquid Mixtures of Weakly and Strongly Coordinating Anions with and without Water"
ACS Omega 2018, 3 (8), 8567–8582.     (DOI 10.1021/acsomega.8b00995 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Aggr,
Voro
, Power.

— 2015 —

3 D. S. Firaha, M. Kavalchuk, B. Kirchner:
"SO2 Solvation in the 1-Ethyl-3-methylimidazolium Thiocyanate Ionic Liquid by Incorporation into the Extended Cation–Anion Network"
J. Solution Chem. 2015, 44 (3-4), 838–849.     (DOI 10.1007/s10953-015-0321-5 ) ⭳ Bib
Uses TRAVIS for RDF,
Voro
, Power.

— 2014 —

2 D. S. Firaha, B. Kirchner:
"CO2 Absorption in the Protic Ionic Liquid Ethylammonium Nitrate"
J. Chem. Eng. Data 2014, 59 (10), 3098–3104.     (DOI 10.1021/je500166d ) ⭳ Bib
Uses TRAVIS for RDF, CDF,
Voro
.

— 2013 —

1 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
.


— Author List —

Only showing work with “Voronoi Statistics / Surface Coverage / Visualization” from TRAVIS. Show all citations.

Go to Article List, go to Journal List.

42 different authors contributed to the 14 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
7(show)Kirchner, B.
3(show)Esser, L.
3(show)Gehrke, S.
3(show)Hollóczki, O.
3(show)Firaha, D. S.
3(show)Macchieraldo, R.
2(show)Brehm, M.
2(show)Elfgen, R.
2(show)Smarsly, B. M.
1(show)Alizadeh, V.
1(show)Baker, G. A.
1(show)Bhawawet, N.
1(show)Chan, K.-Y.
1(show)Chip Smith, I. I. J.
1(show)Cybik, R.
1(show)Demir, B.
1(show)Friedrich, J.
1(show)Idrissi, A.
1(show)Jayaraman, A.
1(show)Jedlovszky, P.
1(show)Juhasz, A.
1(show)Kalugin, O. N.
1(show)Kapoor, U.
1(show)Kavalchuk, M.
1(show)Koverga, V.
1(show)Maity, N.
1(show)Mallik, B. S.
1(show)Miannay, F. A.
1(show)O’Neill, H.
1(show)Pingali, S. V.
1(show)Polok, K.
1(show)Reddy, T. D. N.
1(show)Searles, D. J.
1(show)Sebastiani, D.
1(show)Sieland, M.
1(show)Stark, A.
1(show)Świątek, A.
1(show)Takamuku, T.
1(show)Voepel, P.
1(show)Wagle, D. V.
1(show)Wild, M.
1(show)Zahn, S.

— Journal List —

Only showing work with “Voronoi Statistics / Surface Coverage / Visualization” from TRAVIS. Show all citations.

Go to Article List, go to Author List.

The 14 articles shown above were published in 9 different journals.

CitationsJournal Name
4(show)J. Phys. Chem. B
2(show)J. Chem. Phys.
2(show)Phys. Chem. Chem. Phys.
1(show)ACS Omega
1(show)ChemPhysChem
1(show)J. Chem. Eng. Data
1(show)J. Solution Chem.
1(show)Macromolecules
1(show)Molecules