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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 “Vibrational Spectra (IR, Raman, VCD, ROA)” from TRAVIS. Show all citations.

Go to Author List, go to Journal List.

45 citations match the query.  Show continuous list view.

— 2020 —

45 D. Yalcin, I. D. Welsh, E. L. Matthewman, S. P. Jun, M. Mckeever-Willis, I. Gritcan, T. L. Greaves, C. C. Weber:
"Structural Investigations of Molecular Solutes within Nanostructured Ionic Liquids"
Phys. Chem. Chem. Phys. 2020, 22 (20), 11593–11608.     (DOI 10.1039/D0CP00783H ) ⭳ Bib
Uses TRAVIS for RDF, CDF,
Spec
.
44 A. L. Wilson, C. Outeiral, S. E. Dowd, A. J. Doig, P. L. A. Popelier, J. P. Waltho, A. Almond:
"Deconvolution of Conformational Exchange from Raman Spectra of Aqueous RNA Nucleosides"
Communications Chemistry 2020, 3 (1), 56.     (DOI 10.1038/s42004-020-0298-x ) ⭳ Bib
Uses TRAVIS for
Spec
.
43 F. Khorrami, M. H. Kowsari:
"Tracing Local Nanostructure of the Aqueous Solutions of the Biocompatible [Cho][Gly] Ionic Liquid: Importance of Hydrogen Bond Attraction between Like-Charged Ions"
J. Phys. Chem. B 2020, accepted.     (DOI 10.1021/acs.jpcb.0c01796 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF,
Spec
.
42 J. Blasius, R. Elfgen, O. Hollóczki, B. Kirchner:
"Glucose in Dry and Moist Ionic Liquid: Vibrational Circular Dichroism, IR, and Possible Mechanisms"
Phys. Chem. Chem. Phys. 2020, accepted.     (DOI 10.1039/C9CP06798A ) ⭳ Bib
Uses TRAVIS for RDF, NI,
Spec
.
41 H. Hoshina, T. Kanemura, M. T. Ruggiero:
"Exploring the Dynamics of Bound Water in Nylon Polymers with Terahertz Spectroscopy"
J. Phys. Chem. B 2020, 124 (2), 422–429.     (DOI 10.1021/acs.jpcb.9b10058 ) ⭳ Bib
Uses TRAVIS for
Spec
.

— 2019 —

40 L. M. Lawson Daku:
"Spin-State Dependence of the Structural and Vibrational Properties of Solvated Iron(II) Polypyridyl Complexes from AIMD Simulations: II. Aqueous [Fe(TPy)2]Cl2"
Phys. Chem. Chem. Phys. 2019, 21 (2), 650–661.     (DOI 10.1039/C8CP06671J ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF,
Spec
.
39 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
.
38 B. Dutta, J. Chowdhury:
"Existence of Dimeric Hydroxylamine-O-Sulfonic Acid: Experimental Observations Aided by ab initio, DFT, Car-Parrinello and Born – Oppenheimer on the Fly Dynamics"
Chem. Phys. Lett. 2019, 732, 136645.     (DOI 10.1016/j.cplett.2019.136645 ) ⭳ Bib
Uses TRAVIS for
Spec
.
37 G. Cassone, J. Sponer, S. Trusso, F. Saija:
"Ab initio Spectroscopy of Water under Electric Fields"
Phys. Chem. Chem. Phys. 2019, 21 (38), 21205–21212.     (DOI 10.1039/C9CP03101D ) ⭳ Bib
Uses TRAVIS for
Spec
.
36 V. K. Yadav, H. Chakraborty, M. L. Klein, U. V. Waghmare, C. N. R. Rao:
"Defect-Enriched Tunability of Electronic and Charge-Carrier Transport Characteristics of 2D Borocarbonitride (BCN) Monolayers from ab initio Calculations"
Nanoscale 2019, 11 (41), 19398–19407.     (DOI 10.1039/C9NR04096J ) ⭳ Bib
Uses TRAVIS for
Spec
.
35 Y. Zhang, X. Liu, C. Zhang, X. Lu:
"A Combined First Principles and Classical Molecular Dynamics Study of Clay-Soil Organic Matters (SOMS) Interactions"
Geochim. Cosmochim. Acta 2019, accepted.     (DOI 10.1016/j.gca.2019.12.022 ) ⭳ Bib
Uses TRAVIS for
Spec
.
34 C. Dong, X. Song, J. Zhang, H. Chen, E. J. Meijer, J. Yu:
"Selecting Solvents for Intensification of Thermal Dissociation of Tri-n-octylamine Hydrochloride by Calculating Infrared Spectra from ab initio Molecular Dynamics"
Chem. Eng. 2019, 377, 120120.     (DOI 10.1016/j.cej.2018.10.057 ) ⭳ Bib
Uses TRAVIS for
Spec
.
33 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 Power,
Spec
.
32 M. Brehm, M. Thomas:
"Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT"
J. Chem. Theory Comput. 2019, 15 (7), 3901–3905.     (DOI 10.1021/acs.jctc.9b00512 ) ⭳ Bib
Uses TRAVIS for
Spec
.

— 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, Power,
Spec
, NC.
30 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
.
29 M. T. Ruggiero, J. Kölbel, Q. Li, J. A. Zeitler:
"Predicting the Structures and Associated Phase Transition Mechanisms in Disordered Crystals via a Combination of Experimental and Theoretical Methods"
Faraday Discuss. 2018, 211, 425–439.     (DOI 10.1039/C8FD00042E ) ⭳ Bib
Uses TRAVIS for
Spec
.
28 B. Milovanović, M. Petković, M. Etinski:
"Raman Spectra of Aqueous Uracil Stacked Dimer: First Principle Molecular Dynamics Simulation"
Chem. Phys. Lett. 2018, 713, 15–20.     (DOI 10.1016/j.cplett.2018.10.015 ) ⭳ Bib
Uses TRAVIS for
Spec
.
27 E. O. Fetisov, D. B. Harwood, I.-F. W. Kuo, S. E. E. Warrag, M. C. Kroon, C. J. Peters, J. I. Siepmann:
"First-Principles Molecular Dynamics Study of a Deep Eutectic Solvent: Choline Chloride/Urea and Its Mixture with Water"
J. Phys. Chem. B 2018, 122 (3), 1245–1254.     (DOI 10.1021/acs.jpcb.7b10422 ) ⭳ Bib
Uses TRAVIS for SDF, CDF,
Spec
.
26 J. Guo, K. D. Hammond:
"Comparison of Siliceous Zeolite Potentials from the Perspective of Infrared Spectroscopy"
J. Phys. Chem. C 2018, 122 (11), 6093–6102.     (DOI 10.1021/acs.jpcc.7b12491 ) ⭳ Bib
Uses TRAVIS for
Spec
.
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
Uses TRAVIS for RDF, NI, CDF, Power,
Spec
.
24 J. Guo, K. D. Hammond:
"A Potential for the Simulation of Siliceous Zeolites Fit to the Infrared Spectra of Silica Polymorphs"
J. Phys. Chem. C 2018, 122 (21), 11345–11354.     (DOI 10.1021/acs.jpcc.7b12530 ) ⭳ Bib
Uses TRAVIS for
Spec
.
23 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 Power,
Spec
.
22 M. Pouvreau, M. Dembowski, S. B. Clark, J. G. Reynolds, K. M. Rosso, G. K. Schenter, C. I. Pearce, A. E. Clark:
"Ab initio Molecular Dynamics Reveal Spectroscopic Siblings and Ion Pairing As New Challenges for Elucidating Prenucleation Aluminum Speciation"
J. Phys. Chem. B 2018, 122 (29), 7394–7402.     (DOI 10.1021/acs.jpcb.8b04377 ) ⭳ Bib
Uses TRAVIS for
Spec
.
21 J. Lan, J. Hutter, M. Iannuzzi:
"First-Principles Simulations of an Aqueous CO/Pt(111) Interface"
J. Phys. Chem. C 2018, 122 (42), 24068–24076.     (DOI 10.1021/acs.jpcc.8b05933 ) ⭳ Bib
Uses TRAVIS for
Spec
.
20 W. Zhang, J. Maul, D. Vulpe, P. Z. Moghadam, D. Fairen-Jimenez, D. M. Mittleman, J. A. Zeitler, A. Erba, M. T. Ruggiero:
"Probing the Mechanochemistry of Metal–Organic Frameworks with Low-Frequency Vibrational Spectroscopy"
J. Phys. Chem. C 2018, 122 (48), 27442–27450.     (DOI 10.1021/acs.jpcc.8b08334 ) ⭳ Bib
Uses TRAVIS for
Spec
.
19 J. C. C. Santos, F. R. Negreiros, L. S. Pedroza, G. M. Dalpian, P. B. Miranda:
"Interaction of Water with the Gypsum (010) Surface: Structure and Dynamics from Nonlinear Vibrational Spectroscopy and ab initio Molecular Dynamics"
J. Am. Chem. Soc. 2018, 140 (49), 17141–17152.     (DOI 10.1021/jacs.8b09907 ) ⭳ Bib
Uses TRAVIS for
Spec
.

— 2017 —

18 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
Uses TRAVIS for RDF, NI, CDF, Power,
Spec
.
17 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 Power,
Spec
.
16 G. Cametti, T. Armbruster, J. Hermann, S. Churakov:
"Crystal Structure and Phase Transition in Noelbensonite: A Multi-Methodological Study"
Phys. Chem. Miner. 2017, 44 (7), 485–496.     (DOI 10.1007/s00269-017-0876-3 ) ⭳ Bib
Uses TRAVIS for RDF, NI,
Spec
.
15 S. Luber:
"Raman Optical Activity Spectra from Density Functional Perturbation Theory and Density-Functional-Theory-Based Molecular Dynamics"
J. Chem. Theory Comput. 2017, 13 (3), 1254–1262.     (DOI 10.1021/acs.jctc.6b00820 ) ⭳ Bib
Uses TRAVIS for
Spec
.
14 M. Brehm, M. Thomas:
"Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations"
J. Phys. Chem. Lett. 2017, 8 (14), 3409–3414.     (DOI 10.1021/acs.jpclett.7b01616 ) ⭳ Bib
Uses TRAVIS for
Spec
.

— 2016 —

13 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, Power,
Spec
.
12 M. Yamaguchi, A. Ohira:
"Ab initio Molecular Dynamics Simulation of Infrared Absorption Spectra of H3O+ and H5O2+ in Nonaqueous Solutions of Trifluoromethanesulfonic Acid Hydrates"
J. Solution Chem. 2016, 45 (11), 1548–1559.     (DOI 10.1007/s10953-016-0503-9 ) ⭳ Bib
Uses TRAVIS for
Spec
.
11 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
.
10 M. Thomas, B. Kirchner:
"Classical Magnetic Dipole Moments for the Simulation of Vibrational Circular Dichroism by ab initio Molecular Dynamics"
J. Phys. Chem. Lett. 2016, 7 (3), 509–513.     (DOI 10.1021/acs.jpclett.5b02752 ) ⭳ Bib
Uses TRAVIS for
Spec
.
9 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 Power,
Spec
.
8 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 Power,
Spec
.

— 2015 —

7 M. Thomas, M. Brehm, B. Kirchner:
"Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra"
Phys. Chem. Chem. Phys. 2015, 17 (5), 3207–3213.     (DOI 10.1039/C4CP05272B ) ⭳ Bib
Uses TRAVIS for
Spec
.
6 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
.
5 Y. Crespo, A. Hassanali:
"Unveiling the Janus-Like Properties of OH–"
J. Phys. Chem. Lett. 2015, 6 (2), 272–278.     (DOI 10.1021/jz502286b ) ⭳ Bib
Uses TRAVIS for
Spec
.

— 2014 —

4 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.
3 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
.
2 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
.

— 2013 —

1 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 Power,
Spec
.


— Author List —

Go to Article List, go to Journal List.

128 different authors contributed to the 45 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
7(show)Kirchner, B.
7(show)Thomas, M.
5(show)Brehm, M.
4(show)Luber, S.
4(show)Ruggiero, M. T.
3(show)Etinski, M.
3(show)Hollóczki, O.
3(show)Zeitler, J. A.
2(show)Guo, J.
2(show)Hammond, K. D.
2(show)Hutter, J.
2(show)Iannuzzi, M.
2(show)Klein, M. L.
2(show)Lawson Daku, L. M.
2(show)Milovanović, B.
2(show)Ohira, A.
2(show)Petković, M.
2(show)Yadav, V. K.
2(show)Yamaguchi, M.
1(show)Almond, A.
1(show)Armbruster, T.
1(show)Blasius, J.
1(show)Bodo, E.
1(show)Cametti, G.
1(show)Caminiti, R.
1(show)Campetella, M.
1(show)Cassone, G.
1(show)Chakraborty, H.
1(show)Chen, H.
1(show)Chowdhury, J.
1(show)Churakov, S.
1(show)Clark, A. E.
1(show)Clark, S. B.
1(show)Crespo, Y.
1(show)Dalpian, G. M.
1(show)Dembowski, M.
1(show)Doig, A. J.
1(show)Dong, C.
1(show)Dowd, S. E.
1(show)Drużbicki, K.
1(show)Dutta, B.
1(show)D’Apuzzo, F.
1(show)Elfgen, R.
1(show)Ensing, B.
1(show)Erba, A.
1(show)Fairen-Jimenez, D.
1(show)Fetisov, E. O.
1(show)Fligg, R.
1(show)Goel, H.
1(show)Gontrani, L.
1(show)Greaves, T. L.
1(show)Gritcan, I.
1(show)Harwood, D. B.
1(show)Hassanali, A.
1(show)Hermann, J.
1(show)Hoshina, H.
1(show)Jackson, A. A.
1(show)Jun, S. P.
1(show)Firaha, D. S.
1(show)Kanemura, T.
1(show)Kelemen, Z.
1(show)Khaliullin, R. Z.
1(show)Khorrami, F.
1(show)Kiefer, J.
1(show)Kojić, M.
1(show)Kölbel, J.
1(show)Korth, M.
1(show)Kowsari, M. H.
1(show)Kroon, M. C.
1(show)Kuo, I.-F. W.
1(show)Lan, J.
1(show)Li, Q.
1(show)Liu, X.
1(show)Lu, X.
1(show)Łuczyńska, K.
1(show)Lupi, S.
1(show)Martino, A.
1(show)Matthewman, E. L.
1(show)Maul, J.
1(show)Mckeever-Willis, M.
1(show)Meijer, E. J.
1(show)Miranda, P. B.
1(show)Mittleman, D. M.
1(show)Moghadam, P. Z.
1(show)Negreiros, F. R.
1(show)Noack, K.
1(show)Nyulászi, L.
1(show)Outeiral, C.
1(show)Pałka, N.
1(show)Pasinszki, T.
1(show)Pearce, C. I.
1(show)Pedroza, L. S.
1(show)Penna, T. C.
1(show)Peters, C. J.
1(show)Popelier, P. L. A.
1(show)Pouvreau, M.
1(show)Rai, N.
1(show)Rao, C. N. R.
1(show)Reynolds, J. G.
1(show)Ribeiro, M. C. C.
1(show)Rosso, K. M.
1(show)Runka, T.
1(show)Saija, F.
1(show)Santos, J. C. C.
1(show)Scheiber, H.
1(show)Schenter, G. K.
1(show)Siepmann, J. I.
1(show)Shi, Y.
1(show)Song, X.
1(show)Sponer, J.
1(show)Trusso, S.
1(show)Vöhringer, P.
1(show)Vulpe, D.
1(show)Waghmare, U. V.
1(show)Waltho, J. P.
1(show)Warrag, S. E. E.
1(show)Weber, C. C.
1(show)Weber, H.
1(show)Welsh, I. D.
1(show)Węsicki, J.
1(show)Wilson, A. L.
1(show)Windom, Z. W.
1(show)Yalcin, D.
1(show)Yu, J.
1(show)Zhang, C.
1(show)Zhang, J.
1(show)Zhang, W.
1(show)Zhang, Y.

— Journal List —

Go to Article List, go to Author List.

The 45 articles shown above were published in 20 different journals.

CitationsJournal Name
8(show)Phys. Chem. Chem. Phys.
6(show)J. Chem. Phys.
5(show)J. Phys. Chem. B
4(show)J. Phys. Chem. C
4(show)J. Phys. Chem. Lett.
3(show)J. Chem. Theory Comput.
2(show)Chem. Phys. Lett.
1(show)Chem. Eng.
1(show)Communications Chemistry
1(show)Comput. Theor. Chem.
1(show)Faraday Discuss.
1(show)Geochim. Cosmochim. Acta
1(show)J. Am. Chem. Soc.
1(show) J. Infrared Millim. Terahertz Waves
1(show)J. Mol. Liq.
1(show)J. Phys. Chem. A
1(show)J. Solution Chem.
1(show)Nanoscale
1(show)Phys. Chem. Miner.
1(show)Vib. Spectrosc.

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TRAVIS ORCA MD Spectroscopy bqb Format