TRAVIS – Trajectory Analyzer and Visualizer


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 “Power Spectra / Vibrational Density of States” from TRAVIS. Show all citations.

Go to Author List, go to Journal List.

40 citations match the query.  Show continuous list view.

— 2020 —

40 B. C. Wood, T. W. Heo, S. Kang, L. F. Wan, S. Li:
"Beyond Idealized Models of Nanoscale Metal Hydrides for Hydrogen Storage"
Ind. Eng. Chem. Res. 2020, 59 (13), 5786–5796.     (DOI 10.1021/acs.iecr.9b06617 ) ⭳ Bib
Uses TRAVIS for
39 D. O. Zakiryanov, I. D. Zakiryanova, N. K. Tkachev:
"Study of Local Structure and Ion Dynamics in GdCl3 - Gd2O3 and KCl - GdCl3 - Gd2O3 Melts: In situ Raman Spectroscopy and ab initio Molecular Dynamics"
J. Mol. Liq. 2020, 301, 112396.     (DOI 10.1016/j.molliq.2019.112396 ) ⭳ Bib
Uses TRAVIS for RDF,

— 2019 —

38 D. O. Zakiryanov, N. K. Tkachev:
"Local Structure and Vibrational Properties of Molten Lead Halides PbX2 (X = Cl, Br, I) from ab initio Molecular Dynamics"
Comput. Theor. Chem. 2019, 1156, 20–24.     (DOI 10.1016/j.comptc.2019.03.029 ) ⭳ Bib
Uses TRAVIS for
37 M. E. Bychkov, Y. V. Petrushevich, A. N. Starostin:
"Analysis of Methods of Investigation of the Vibration–Rotation Spectrum of Monomers and Dimers of Sulphur Hexafluoride Isotopes"
J. Exp. Theor. Phys. 2019, 129 (2), 210–216.     (DOI 10.1134/S1063776119070057 ) ⭳ Bib
Uses TRAVIS for
36 P. Kraus, H. T. Alznauer, I. Frank:
"Modelling Vibrational Dissociation of [H2–HCO]+"
ChemistrySelect 2019, 4 (33), 9794–9801.     (DOI 10.1002/slct.201902216 ) ⭳ Bib
Uses TRAVIS for
35 K. Łuczyńska, K. Drużbicki, T. Runka, N. Pałka, J. Węsicki:
"Vibrational Response of Felodipine in the THz Domain: Optical and Neutron Spectroscopy Versus Plane-Wave DFT Modeling"
J. Infrared Millim. Terahertz Waves 2019, 11.     (DOI 10.1007/s10762-019-00634-9 ) ⭳ Bib
Uses TRAVIS for
, Spec.
34 T. Bauer, S. Maisel, D. Blaumeiser, J. Vecchietti, N. Taccardi, P. Wasserscheid, A. Bonivardi, A. Görling, J. Libuda:
"Operando Drifts and DFT Study of Propane Dehydrogenation Over Solid- and Liquid-Supported GaxPty Catalysts"
ACS Catal. 2019, 9 (4), 2842–2853.     (DOI 10.1021/acscatal.8b04578 ) ⭳ Bib
Uses TRAVIS for
33 M. C. Kirkegaard, J. L. Niedziela, A. Miskowiec, A. E. Shields, B. B. Anderson:
"Elucidation of the Structure and Vibrational Spectroscopy of Synthetic Metaschoepite and Its Dehydration Product"
Inorg. Chem. 2019, 58 (11), 7310–7323.     (DOI 10.1021/acs.inorgchem.9b00460 ) ⭳ Bib
Uses TRAVIS for RDF,
32 F. R. Negreiros, T. Obermüller, M. Blatnik, M. Mohammadi, A. Fortunelli, F. P. Netzer, S. Surnev:
"Ultrathin WO3 Bilayer on Ag(100): A Model for the Structure of 2D WO3 Nanosheets"
J. Phys. Chem. C 2019, 123 (45), 27584–27593.     (DOI 10.1021/acs.jpcc.9b07990 ) ⭳ Bib
Uses TRAVIS for

— 2018 —

31 L. M. Lawson Daku:
"Spin-State Dependence of the Structural and Vibrational Properties of Solvated Iron(II) Polypyridyl Complexes from AIMD Simulations: Aqueous [Fe(bpy)3]Cl2, a Case Study"
Phys. Chem. Chem. Phys. 2018, 20 (9), 6236–6253.     (DOI 10.1039/C7CP07862E ) ⭳ Bib
Uses TRAVIS for RDF, NI,
, Spec, NC.
30 M. T. Ruggiero, W. Zhang, A. D. Bond, D. M. Mittleman, J. A. Zeitler:
"Uncovering the Connection between Low-Frequency Dynamics and Phase Transformation Phenomena in Molecular Solids"
Phys. Rev. Lett. 2018, 120 (19), 196002.     (DOI 10.1103/PhysRevLett.120.196002 ) ⭳ Bib
Uses TRAVIS for
29 P. Kraus, I. Frank:
"Constrained Chemical Dynamics of CO Dissociation/Hydrogenation on Rh Surfaces"
Chem. Eur. J 2018, 24 (28), 7188–7199.     (DOI 10.1002/chem.201705867 ) ⭳ Bib
Uses TRAVIS for
28 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,
, NC.
27 E. C. R. Green, E. Artacho, J. A. D. Connolly:
"Bulk Properties and Near-Critical Behaviour of SiO2 Fluid"
Earth Planet. Sci. Lett. 2018, 491, 11–20.     (DOI 10.1016/j.epsl.2018.03.015 ) ⭳ Bib
Uses TRAVIS for
26 P. Rejmak, J. Datka, E. Broclawik:
"Fine Speciation of Active Sites in Zeolites by a CO Probe: Dynamics and IR Frequencies"
Int. J. Quantum Chem. 2018, 118 (16), e25625.     (DOI 10.1002/qua.25625 ) ⭳ Bib
Uses TRAVIS for
25 B. Milovanović, M. Kojić, M. Petković, M. Etinski:
"New Insight into Uracil Stacking in Water from ab initio Molecular Dynamics"
J. Chem. Theory Comput. 2018, 14 (5), 2621–2632.     (DOI 10.1021/acs.jctc.8b00139 ) ⭳ Bib
, Spec.
24 M. Etinski, B. Ensing:
"Puzzle of the Intramolecular Hydrogen Bond of Dibenzoylmethane Resolved by Molecular Dynamics Simulations"
J. Phys. Chem. A 2018, 122 (28), 5945–5954.     (DOI 10.1021/acs.jpca.8b01930 ) ⭳ Bib
Uses TRAVIS for
, Spec.
23 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,

— 2017 —

22 S. A. Pylaeva, H. Elgabarty, D. Sebastiani, P. M. Tolstoy:
"Symmetry and Dynamics of FHF− Anion in Vacuum, in CD2Cl2 and in CCl4. Ab initio MD Study of Fluctuating Solvent–Solute Hydrogen and Halogen Bonds"
Phys. Chem. Chem. Phys. 2017, 19 (38), 26107–26120.     (DOI 10.1039/C7CP04493C ) ⭳ Bib
, NC.
21 V. K. Yadav, M. L. Klein:
"Probing the Dynamics of N-Methylacetamide in Methanol via ab initio Molecular Dynamics"
Phys. Chem. Chem. Phys. 2017, 19 (20), 12868–12875.     (DOI 10.1039/C7CP00690J ) ⭳ Bib
, Spec.
20 B. Koeppe, S. A. Pylaeva, C. Allolio, D. Sebastiani, E. T. J. Nibbering, G. S. Denisov, H.-H. Limbach, P. M. Tolstoy:
"Polar Solvent Fluctuations Drive Proton Transfer in Hydrogen Bonded Complexes of Carboxylic Acid with Pyridines: NMR, IR and ab initio MD Study"
Phys. Chem. Chem. Phys. 2017, 19 (2), 1010–1028.     (DOI 10.1039/C6CP06677A ) ⭳ Bib
Uses TRAVIS for
, NC.
19 J. Kiefer, K. Noack, T. C. Penna, M. C. C. Ribeiro, H. Weber, B. Kirchner:
"Vibrational Signatures of Anionic Cyano Groups in Imidazolium Ionic Liquids"
Vib. Spectrosc. 2017, 91, 141–146.     (DOI 10.1016/j.vibspec.2016.05.004 ) ⭳ Bib
Uses TRAVIS for
, Spec.
18 V. K. Yadav:
"Formaldehyde-Mediated Spectroscopic Properties of Heavy Water from First Principles Simulation"
Comput. Theor. Chem. 2017, 1122, 9–15.     (DOI 10.1016/j.comptc.2017.10.009 ) ⭳ Bib
Uses TRAVIS for CDF, Aggr,
17 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
, NC.

— 2016 —

16 S. Borah, P. P. Kumar:
"Ab initio Molecular Dynamics Study of Se(IV) Species in Aqueous Environment"
Phys. Chem. Chem. Phys. 2016, 18 (38), 26755–26763.     (DOI 10.1039/C6CP04725D ) ⭳ Bib
Uses TRAVIS for SDF,
15 M. Yamaguchi, A. Ohira:
"Ab initio Molecular Dynamics Simulation of Infrared Absorption Spectra of Crystalline Sulfuric Acid Mono- and Tetra-Hydrates"
Comput. Theor. Chem. 2016, 1089, 54–58.     (DOI 10.1016/j.comptc.2016.05.009 ) ⭳ Bib
Uses TRAVIS for RDF,
, Spec.
14 D. Scuderi, E. Bodo, B. Chiavarino, S. Fornarini, M. E. Crestoni:
"Amino Acid Oxidation: A Combined Study of Cysteine Oxo Forms by IRMPD Spectroscopy and Simulations"
Chem. Eur. J 2016, 22 (48), 17239–17250.     (DOI 10.1002/chem.201603298 ) ⭳ Bib
Uses TRAVIS for RDF,
13 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
, Spec.
12 R. Lotfi, A. S. M. Jonayat, A. C. T. van Duin, M. M. Biswas, R. Hempstead:
"A Reactive Force Field Study on the Interaction of Lubricant with Diamond-Like Carbon Structures"
J. Phys. Chem. C 2016, 120 (48), 27443–27451.     (DOI 10.1021/acs.jpcc.6b09729 ) ⭳ Bib
Uses TRAVIS for
11 S. Luber:
"Sum Frequency Generation of Acetonitrile on a Rutile (110) Surface from Density Functional Theory-Based Molecular Dynamics"
J. Phys. Chem. Lett. 2016, 7 (24), 5183–5187.     (DOI 10.1021/acs.jpclett.6b02530 ) ⭳ Bib
Uses TRAVIS for
, Spec.

— 2015 —

10 D. Czurlok, M. von Domaros, M. Thomas, J. Gleim, J. Lindner, B. Kirchner, P. Vöhringer:
"Femtosecond 2DIR Spectroscopy of the Nitrile Stretching Vibration of Thiocyanate Anions in Liquid-to-Supercritical Heavy Water. Spectral Diffusion and Libration-Induced Hydrogen-Bond Dynamics"
Phys. Chem. Chem. Phys. 2015, 17 (44), 29776–29785.     (DOI 10.1039/C5CP05237H ) ⭳ Bib
Uses TRAVIS for Aggr,
9 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,

— 2014 —

8 E. Perlt, M. Brüssel, B. Kirchner:
"Floating Orbital Molecular Dynamics Simulations"
Phys. Chem. Chem. Phys. 2014, 16 (15), 6997.     (DOI 10.1039/c3cp54797c ) ⭳ Bib
Uses TRAVIS for
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
, Spec, NC.

— 2013 —

6 F. Malberg, M. Brehm, O. Hollóczki, A. S. Pensado, B. Kirchner:
"Understanding the Evaporation of Ionic Liquids Using the Example of 1-Ethyl-3-methylimidazolium Ethylsulfate"
Phys. Chem. Chem. Phys. 2013, 15 (42), 18424.     (DOI 10.1039/c3cp52966e ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, Aggr,
5 M. Thomas, M. Brehm, R. Fligg, P. Vöhringer, B. Kirchner:
"Computing Vibrational Spectra from ab initio Molecular Dynamics"
Phys. Chem. Chem. Phys. 2013, 15 (18), 6608.     (DOI 10.1039/c3cp44302g ) ⭳ Bib
Uses TRAVIS for
, Spec.

— 2012 —

4 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
3 F. Malberg, A. S. Pensado, B. Kirchner:
"The Bulk and the Gas Phase of 1-Ethyl-3-methylimidazolium Ethylsulfate: Dispersion Interaction Makes the Difference"
Phys. Chem. Chem. Phys. 2012, 14 (35), 12079.     (DOI 10.1039/c2cp41878a ) ⭳ Bib
Uses TRAVIS for SDF,
2 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,
1 K. Wendler, M. Brehm, F. Malberg, B. Kirchner, L. Delle Site:
"Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra"
J. Chem. Theory Comput. 2012, 8 (5), 1570–1579.     (DOI 10.1021/ct300152t ) ⭳ Bib
Uses TRAVIS for

— Author List —

Go to Article List, go to Journal List.

127 different authors contributed to the 40 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
12(show)Kirchner, B.
7(show)Brehm, M.
4(show)Malberg, F.
4(show)Pensado, A. S.
3(show)Sebastiani, D.
3(show)Thomas, M.
2(show)Brüssel, M.
2(show)Etinski, M.
2(show)Frank, I.
2(show)Hollóczki, O.
2(show)Kraus, P.
2(show)Pylaeva, S. A.
2(show)Ruggiero, M. T.
2(show)Tkachev, N. K.
2(show)Tolstoy, P. M.
2(show)Vöhringer, P.
2(show)Yadav, V. K.
2(show)Zakiryanov, D. O.
2(show)Zeitler, J. A.
1(show)Allolio, C.
1(show)Alznauer, H. T.
1(show)Anderson, B. B.
1(show)Artacho, E.
1(show)Bauer, T.
1(show)Biswas, M. M.
1(show)Blatnik, M.
1(show)Blaumeiser, D.
1(show)Boczar, M.
1(show)Boda, Ł.
1(show)Bodo, E.
1(show)Bond, A. D.
1(show)Bonivardi, A.
1(show)Borah, S.
1(show)Brela, M. Z.
1(show)Broclawik, E.
1(show)Bychkov, M. E.
1(show)Chiavarino, B.
1(show)Connolly, J. A. D.
1(show)Crestoni, M. E.
1(show)Czurlok, D.
1(show)Datka, J.
1(show)Delle Site, L.
1(show)Denisov, G. S.
1(show)Drużbicki, K.
1(show)Elgabarty, H.
1(show)Elfgen, R.
1(show)Ensing, B.
1(show)Esser, L.
1(show)Fligg, R.
1(show)Fornarini, S.
1(show)Fortunelli, A.
1(show)Gleim, J.
1(show)Gług, M.
1(show)Görling, A.
1(show)Green, E. C. R.
1(show)Hempstead, R.
1(show)Heo, T. W.
1(show)Jonayat, A. S. M.
1(show)Firaha, D. S.
1(show)Kang, S.
1(show)Kavalchuk, M.
1(show)Kelemen, Z.
1(show)Kiefer, J.
1(show)Kirkegaard, M. C.
1(show)Klein, M. L.
1(show)Koeppe, B.
1(show)Kojić, M.
1(show)Kumar, P. P.
1(show)Lawson Daku, L. M.
1(show)Li, S.
1(show)Libuda, J.
1(show)Limbach, H.-H.
1(show)Lindner, J.
1(show)Lotfi, R.
1(show)Luber, S.
1(show)Łuczyńska, K.
1(show)Macchieraldo, R.
1(show)Maisel, S.
1(show)Milovanović, B.
1(show)Miskowiec, A.
1(show)Mittleman, D. M.
1(show)Mohammadi, M.
1(show)Nakajima, T.
1(show)Negreiros, F. R.
1(show)Netzer, F. P.
1(show)Nibbering, E. T. J.
1(show)Niedziela, J. L.
1(show)Noack, K.
1(show)Nyulászi, L.
1(show)Obermüller, T.
1(show)Ohira, A.
1(show)Ozaki, Y.
1(show)Pałka, N.
1(show)Pasinszki, T.
1(show)Penna, T. C.
1(show)Perlt, E.
1(show)Petković, M.
1(show)Petrushevich, Y. V.
1(show)Ramzan, M.
1(show)Rejmak, P.
1(show)Ribeiro, M. C. C.
1(show)Runka, T.
1(show)Scuderi, D.
1(show)Seitsonen, A. P.
1(show)Shields, A. E.
1(show)Smarsly, B. M.
1(show)Stark, A.
1(show)Starostin, A. N.
1(show)Surnev, S.
1(show)Taccardi, N.
1(show)Thar, J.
1(show)Turek, A. M.
1(show)van Duin, A. C. T.
1(show)Vecchietti, J.
1(show)Voepel, P.
1(show)von Domaros, M.
1(show)Wan, L. F.
1(show)Wasserscheid, P.
1(show)Weber, H.
1(show)Wendler, K.
1(show)Węsicki, J.
1(show)Wójcik, M. J.
1(show)Wood, B. C.
1(show)Yamaguchi, M.
1(show)Zahn, S.
1(show)Zakiryanova, I. D.
1(show)Zhang, W.

— Journal List —

Go to Article List, go to Author List.

The 40 articles shown above were published in 23 different journals.

CitationsJournal Name
11(show)Phys. Chem. Chem. Phys.
3(show)Comput. Theor. Chem.
2(show)Chem. Eur. J
2(show)J. Chem. Phys.
2(show)J. Chem. Theory Comput.
2(show)J. Phys. Chem. B
2(show)J. Phys. Chem. C
1(show)ACS Catal.
1(show)ACS Omega
1(show)Earth Planet. Sci. Lett.
1(show)Ind. Eng. Chem. Res.
1(show)Inorg. Chem.
1(show)Int. J. Quantum Chem.
1(show)J. Exp. Theor. Phys.
1(show) J. Infrared Millim. Terahertz Waves
1(show)J. Mol. Liq.
1(show)J. Phys. Chem. A
1(show)J. Phys. Chem. Lett.
1(show)J. Solution Chem.
1(show)Phys. Rev. Lett.
1(show)Vib. Spectrosc.

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TRAVIS ORCA MD Spectroscopy bqb Format