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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.

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


— Work Citing TRAVIS —

This is a list of publications which cite the original TRAVIS article from 2011. Currently, there are 431 such publications, written by 957 different authors.
407 out of these (94.43 %) actually used TRAVIS for results in the manuscript.

Only showing work with “MSDs (Mean Square Displacements), Diffusion Coefficients” from TRAVIS. Show all citations.

Go to Author List, go to Journal List.

23 citations match the query.  Show continuous list view.

— 2020 —

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, accepted.     (DOI 10.1039/C9CP06473G ) ⭳ Bib
Uses TRAVIS for RDF, CDF, Aggr,
MSD
, RDyn.

— 2019 —

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.

— 2018 —

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
Uses TRAVIS for
MSD
.
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
.

— 2017 —

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
.
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
.

— 2016 —

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
.

— 2015 —

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
.

— 2012 —

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.


— Author List —

Go to Article List, go to Journal List.

79 different authors contributed to the 23 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
6(show)Kirchner, B.
5(show)Brehm, M.
4(show)Sebastiani, D.
3(show)Hollóczki, O.
2(show)Gehrke, S.
2(show)Firaha, D. S.
2(show)Malberg, F.
2(show)Pensado, A. S.
2(show)Watermann, T.
1(show)Acevedo, O.
1(show)Aoun, B.
1(show)Baker, G. A.
1(show)Balducci, A.
1(show)Barone, V.
1(show)Batchu, N. K.
1(show)Binnemans, K.
1(show)Brancato, G.
1(show)Brüssel, M.
1(show)Cerajewski, U.
1(show)Chandramouli, B.
1(show)Doherty, B.
1(show)Dreßler, C.
1(show)Duque-Redondo, E.
1(show)Ebrahimi, S.
1(show)Frate, G. D.
1(show)Gathiaka, S.
1(show)Goel, H.
1(show)Guo, X.-Y.
1(show)Heitz, M. P.
1(show)Henkel, S.
1(show)Idrissi, A.
1(show)Jackson, A. A.
1(show)Hinderberger, D.
1(show)Kalugin, O. N.
1(show)Kapoor, U.
1(show)Kazuo, Y.
1(show)Khakan, H.
1(show)Khaliullin, R. Z.
1(show)Korsun, O. M.
1(show)Korth, M.
1(show)Koverga, V. A.
1(show)Li, B.
1(show)Lo Celso, F.
1(show)López-Arbeloa, I.
1(show)Macchiagodena, M.
1(show)Macchieraldo, R.
1(show)Mancini, G.
1(show)Manzano, H.
1(show)Marekha, B. A.
1(show)Moradi, K.
1(show)Naderi, O.
1(show)Page, A. J.
1(show)Peschel, C.
1(show)Pylaeva, S. A.
1(show)Rai, N.
1(show)Ramzan, M.
1(show)Ray, P.
1(show)Roos, A. H.
1(show)Rudorff, G.
1(show)Russina, O.
1(show)Saddiq, G.
1(show)Sadeghi, R.
1(show)Scheiber, H.
1(show)Seitsonen, A. P.
1(show)Shah, J. K.
1(show)Shokri, S.
1(show)Shi, Y.
1(show)Smith, C. J.
1(show)Stark, A.
1(show)Stefanovic, R.
1(show)Thar, J.
1(show)Thomas, M.
1(show)Träger, J.
1(show)Triolo, A.
1(show)Wagle, D. V.
1(show)Webber, G. B.
1(show)Windom, Z. W.
1(show)Yeganegi, S.
1(show)Zhong, X.

— Journal List —

Go to Article List, go to Author List.

The 23 articles shown above were published in 10 different journals.

CitationsJournal Name
6(show)Phys. Chem. Chem. Phys.
4(show)J. Chem. Phys.
4(show)J. Phys. Chem. B
3(show)J. Mol. Liq.
1(show)ChemPhysChem
1(show)Ind. Eng. Chem. Res.
1(show)J. Chem. Theory Comput.
1(show)J. Phys.: Condens. Matter
1(show)Polymers
1(show)Sci. Rep.

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TRAVIS ORCA MD Spectroscopy bqb Format