TRAVIS – Trajectory Analyzer and Visualizer
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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: Please see also our new tutorial on computing vibrational spectra with CP2k and TRAVIS (Oct 2018). |
Want to join the TRAVIS team? There are two PhD positions available in the group of Prof. Martin Brehm at the University of Paderborn (Germany). Please see the official announcements in German and English language. You can apply until 15.03.2024.
— Work Citing TRAVIS —
Only showing work with “Vibrational Spectra (IR, Raman, VCD, ROA)” from TRAVIS. Show all citations.
Go to Author List, go to Journal List.
Show only articles where TRAVIS was used to compute...
... any result (766)
... RDFs (g(r), Radial Distribution Functions) (358)
... Number Integrals / Coordination Numbers (110)
... SDFs (Spatial Distribution Functions) (374)
... CDFs (Combined Distribution Functions) (210)
... 3D CDFs (3)
... Structure Factors / van Howe Correlations (59)
... Density Profiles (30)
... Aggregate Lifetimes (H Bonds, ...), Reactive Flux (86)
... MSDs (Mean Square Displacements), Diffusion Coefficients (78)
... Vector Reorientation Dynamics / Rotational Relaxation Times (17)
... Voronoi Statistics / Surface Coverage / Visualization (20)
... Voronoi-based Domain Analysis (39)
... Power Spectra / Vibrational Density of States (67)
... Vibrational Spectra (IR, Raman, VCD, ROA) (79)
... Bulk Phase Normal Modes (8)
... Order Parameters (3)
... Sankey Diagrams / Hydrogen Bond Topology (8)
... Connection Matrix (8)
79 citations match the query. Show continuous list view.
— 2023 —
| 79 | C. Wang, X. Li, L. Liu: "Combining ab initio and ab initio Molecular Dynamics Simulations to Predict the Complex Refractive Indices of Organic Polymers" Phys. Chem. Chem. Phys. 2023, 25 (6), 4950–4958. (DOI 10.1039/D2CP04768C ) ⭳ Bib Uses TRAVIS for Spec . |
| 78 | I. Frank: "Nuclear Motion Is Classical: Spectra of Hydrogen Chloride and Ammonia" Hydrogen 2023, 4 (2), 287–294. (DOI 10.3390/hydrogen4020020 ) ⭳ Bib Uses TRAVIS for Spec . |
| 77 | B. Martínez-Haya, J. R. Avilés-Moreno, F. Gámez, J. Martens, J. Oomens, G. Berden: "A Dynamic Proton Bond: MH+·H2O <-> M·H3O+ Interconversion in Loosely Coordinated Environments" J. Phys. Chem. Lett. 2023, 14 (5), 1294–1300. (DOI 10.1021/acs.jpclett.2c03832 ) ⭳ Bib Uses TRAVIS for Spec . |
| 76 | A. Malik, H. K. Kashyap: "Solvation Shell Structures of Ammonia in Reline and Ethaline Deep Eutectic Solvents" J. Phys. Chem. B 2023, 127 (11), 2499–2510. (DOI 10.1021/acs.jpcb.2c07929 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF, CDF, Spec . |
— 2022 —
— 2021 —
— 2020 —
— 2019 —
— 2018 —
— 2017 —
— 2016 —
— 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 —
Only showing work with “Vibrational Spectra (IR, Raman, VCD, ROA)” from TRAVIS. Show all citations.
Go to Article List, go to Journal List.
235 different authors contributed to the 79 articles shown above.
| Citations ↓ A–Z | Author Name ↓ A–Z | |
|---|---|---|
| 1 | (show) | Ahmed, A. A. |
| 1 | (show) | Almond, A. |
| 1 | (show) | Apostolidou, C. |
| 1 | (show) | Armbruster, T. |
| 4 | (show) | Avilés-Moreno, J. R. |
| 1 | (show) | Bahr, L. |
| 1 | (show) | Bakker, J. M. |
| 1 | (show) | Banerjee, S. |
| 1 | (show) | Baranska, M. |
| 4 | (show) | Berden, G. |
| 1 | (show) | Bessam, S. |
| 1 | (show) | Beyer, M. K. |
| 2 | (show) | Blasius, J. |
| 1 | (show) | Boatz, J. A. |
| 1 | (show) | Bodo, E. |
| 1 | (show) | Bojarski, A. J. |
| 8 | (show) | Brehm, M. |
| 1 | (show) | Bruździak, P. |
| 1 | (show) | Bryantsev, V. |
| 1 | (show) | Buberl, T. |
| 1 | (show) | Cametti, G. |
| 1 | (show) | Caminiti, R. |
| 1 | (show) | Campetella, M. |
| 2 | (show) | Cassone, G. |
| 1 | (show) | Chahal, R. |
| 1 | (show) | Chai, J.-D. |
| 1 | (show) | Chakraborty, H. |
| 1 | (show) | Chambreau, S. D. |
| 1 | (show) | Chowdhury, J. |
| 1 | (show) | Chugh, M. |
| 1 | (show) | Churakov, S. |
| 1 | (show) | Chen, H. |
| 1 | (show) | Cheramy, J. |
| 1 | (show) | Clark, A. E. |
| 1 | (show) | Clark, S. B. |
| 1 | (show) | Contreras, R. |
| 1 | (show) | Crespo, Y. |
| 1 | (show) | Daku, L. M. L. |
| 1 | (show) | Dalpian, G. M. |
| 1 | (show) | de Vivie-Riedle, R. |
| 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. |
| 3 | (show) | Elfgen, R. |
| 1 | (show) | Ensing, B. |
| 1 | (show) | Erba, A. |
| 1 | (show) | Esser, L. |
| 3 | (show) | Etinski, M. |
| 1 | (show) | Fairen-Jimenez, D. |
| 1 | (show) | Fligg, R. |
| 1 | (show) | Frank, E. S. |
| 1 | (show) | Frank, I. |
| 4 | (show) | Gámez, F. |
| 1 | (show) | Ganta, P. B. |
| 1 | (show) | Goel, H. |
| 1 | (show) | Gontrani, L. |
| 1 | (show) | Grassian, V. H. |
| 1 | (show) | Greaves, T. L. |
| 1 | (show) | Gritcan, I. |
| 2 | (show) | Guo, J. |
| 2 | (show) | Hammond, K. D. |
| 1 | (show) | Harwood, D. B. |
| 1 | (show) | Hassan, I. |
| 1 | (show) | Hassanali, A. |
| 1 | (show) | Högner, M. |
| 1 | (show) | Hogendorf, A. |
| 3 | (show) | Hollóczki, O. |
| 1 | (show) | Hoshina, H. |
| 1 | (show) | Huang, L. |
| 2 | (show) | Hutter, J. |
| 2 | (show) | Iannuzzi, M. |
| 1 | (show) | Ibaceta-Jaña, J. |
| 1 | (show) | Imhof, P. |
| 1 | (show) | Feng, Y.-J. |
| 1 | (show) | Ferraro, F. |
| 1 | (show) | Fetisov, E. O. |
| 1 | (show) | Firaha, D. S. |
| 1 | (show) | Hermann, J. |
| 1 | (show) | Gehrke, S. |
| 1 | (show) | Jackson, A. A. |
| 1 | (show) | Jamshidi, Z. |
| 1 | (show) | Johnson, M. A. |
| 1 | (show) | Jun, S. P. |
| 1 | (show) | Kafel, R. |
| 1 | (show) | Kalinowska-Tluscik, J. |
| 1 | (show) | Kanemura, T. |
| 2 | (show) | Kashyap, H. K. |
| 1 | (show) | Kearns, F. L. |
| 1 | (show) | Kelemen, Z. |
| 1 | (show) | Khaliullin, R. Z. |
| 2 | (show) | Khorrami, F. |
| 1 | (show) | Khuu, T. |
| 1 | (show) | Kim, H. J. |
| 11 | (show) | Kirchner, B. |
| 1 | (show) | Keefer, D. |
| 1 | (show) | Kiefer, J. |
| 2 | (show) | Klein, M. L. |
| 1 | (show) | Kojić, M. |
| 1 | (show) | Kölbel, J. |
| 1 | (show) | Kopp, W. A. |
| 1 | (show) | Korth, M. |
| 1 | (show) | Koß, H.-J. |
| 2 | (show) | Kowsari, M. H. |
| 1 | (show) | Krallafa, A. M. |
| 1 | (show) | Kroon, M. C. |
| 1 | (show) | Kühn, O. |
| 1 | (show) | Kühne, T. D. |
| 1 | (show) | Kuo, I.-F. W. |
| 1 | (show) | Kurczab, R. |
| 1 | (show) | Lam, S. T. |
| 1 | (show) | Lan, J. |
| 2 | (show) | Lawson Daku, L. M. |
| 1 | (show) | Leonhard, K. |
| 1 | (show) | Li, Q. |
| 1 | (show) | Li, S. |
| 1 | (show) | Li, X. |
| 1 | (show) | Liu, L. |
| 1 | (show) | Liu, X. |
| 1 | (show) | Lodeiro, L. |
| 1 | (show) | Lu, X. |
| 4 | (show) | Luber, S. |
| 1 | (show) | Łuczyńska, K. |
| 1 | (show) | Lupi, S. |
| 1 | (show) | Lushchikova, O. V. |
| 1 | (show) | Macchieraldo, R. |
| 1 | (show) | Machalska, E. |
| 2 | (show) | Malik, A. |
| 1 | (show) | Maroncelli, M. |
| 2 | (show) | Martens, J. |
| 5 | (show) | Martínez-Haya, B. |
| 1 | (show) | Martino, A. |
| 1 | (show) | Maszota, P. |
| 1 | (show) | Matthewman, E. L. |
| 1 | (show) | Maul, J. |
| 1 | (show) | Mckeever-Willis, M. |
| 2 | (show) | Milovanović, B. |
| 1 | (show) | Miranda, P. B. |
| 1 | (show) | Mirhosseini, H. |
| 1 | (show) | Mittleman, D. M. |
| 1 | (show) | Meijer, E. J. |
| 1 | (show) | Moghadam, P. Z. |
| 1 | (show) | Mukherjee, K. |
| 1 | (show) | Münst, M. G. |
| 1 | (show) | Muydinov, R. |
| 1 | (show) | Negreiros, F. R. |
| 1 | (show) | Noack, K. |
| 1 | (show) | Novikov, A. S. |
| 1 | (show) | Nyulászi, L. |
| 2 | (show) | Ohira, A. |
| 1 | (show) | Oncák, M. |
| 4 | (show) | Oomens, J. |
| 1 | (show) | Ormazábal-Toledo, R. |
| 1 | (show) | Outeiral, C. |
| 1 | (show) | Pałka, N. |
| 1 | (show) | Panuszko, A. |
| 1 | (show) | Pasinszki, T. |
| 1 | (show) | Pearce, C. I. |
| 1 | (show) | Pedroza, L. S. |
| 1 | (show) | Penna, T. C. |
| 1 | (show) | Perlt, E. |
| 1 | (show) | Peschel, M. T. |
| 1 | (show) | Peters, C. J. |
| 2 | (show) | Petković, M. |
| 1 | (show) | Pietrus, W. |
| 1 | (show) | Popelier, P. L. A. |
| 1 | (show) | Pouvreau, M. |
| 1 | (show) | Pupeza, I. |
| 1 | (show) | Rai, N. |
| 1 | (show) | Rao, C. N. R. |
| 2 | (show) | Reckien, W. |
| 1 | (show) | Reynolds, J. G. |
| 1 | (show) | Riahi, S. |
| 1 | (show) | Ribeiro, M. C. C. |
| 1 | (show) | Reguig, F. H. |
| 1 | (show) | Rosso, K. M. |
| 1 | (show) | Roy, S. |
| 1 | (show) | Rozas-Castro, N. |
| 4 | (show) | Ruggiero, M. T. |
| 1 | (show) | Runka, T. |
| 2 | (show) | Saija, F. |
| 1 | (show) | Santos, J. C. C. |
| 1 | (show) | Schröder, C. |
| 1 | (show) | Schenter, G. K. |
| 1 | (show) | Scheiber, H. |
| 1 | (show) | Shi, Y. |
| 1 | (show) | Siepmann, J. I. |
| 1 | (show) | Śmiechowski, M. |
| 1 | (show) | Song, X. |
| 2 | (show) | Sponer, J. |
| 1 | (show) | Stangret, J. |
| 1 | (show) | Stasiulewicz, M. |
| 1 | (show) | Suarez, E. |
| 1 | (show) | Szabadi, A. |
| 1 | (show) | Szyszka, B. |
| 1 | (show) | Taherivardanjani, S. |
| 8 | (show) | Thomas, M. |
| 1 | (show) | Tobias, D. J. |
| 2 | (show) | Trusso, S. |
| 1 | (show) | Vaghjiani, G. L. |
| 1 | (show) | van der Linde, C. |
| 1 | (show) | Visscher, L. |
| 1 | (show) | Vöhringer, P. |
| 1 | (show) | Vulpe, D. |
| 1 | (show) | Wagner, M. R. |
| 1 | (show) | Waghmare, U. V. |
| 1 | (show) | Waltho, J. P. |
| 2 | (show) | Wang, C. |
| 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) | Wöhl, J. |
| 1 | (show) | Woodcock, H. L. |
| 1 | (show) | Xu, Y. |
| 2 | (show) | Yadav, V. K. |
| 1 | (show) | Yalcin, D. |
| 2 | (show) | Yamaguchi, M. |
| 1 | (show) | Yan, F. |
| 1 | (show) | Yang, Y. |
| 1 | (show) | Yevlakhovych, I. |
| 1 | (show) | Yu, J. |
| 1 | (show) | Zeng, H. J. |
| 1 | (show) | Zhang, C. |
| 1 | (show) | Zhang, J. |
| 1 | (show) | Zhang, W. |
| 1 | (show) | Zhang, Y. |
| 3 | (show) | Zeitler, J. A. |
| 1 | (show) | Zylewski, M. |
— Journal List —
Only showing work with “Vibrational Spectra (IR, Raman, VCD, ROA)” from TRAVIS. Show all citations.
Go to Article List, go to Author List.
The 79 articles shown above were published in 30 different journals.
| Citations | Journal Name | |
|---|---|---|
| 15 | (show) | Phys. Chem. Chem. Phys. |
| 10 | (show) | J. Chem. Phys. |
| 8 | (show) | J. Phys. Chem. B |
| 5 | (show) | J. Phys. Chem. C |
| 5 | (show) | J. Phys. Chem. Lett. |
| 4 | (show) | J. Phys. Chem. A |
| 3 | (show) | Adv. Theory Simul. |
| 3 | (show) | J. Chem. Theory Comput. |
| 3 | (show) | J. Mol. Liq. |
| 2 | (show) | Chem. Phys. Lett. |
| 2 | (show) | Molecules |
| 1 | (show) | Applied Sciences |
| 1 | (show) | Chem. Eng. |
| 1 | (show) | ChemPhysChem |
| 1 | (show) | Commun. Chem |
| 1 | (show) | Comput. Theor. Chem. |
| 1 | (show) | Faraday Discuss. |
| 1 | (show) | Front. Chem. |
| 1 | (show) | Geochim. Cosmochim. Acta |
| 1 | (show) | Hydrogen |
| 1 | (show) | J. Am. Chem. Soc. |
| 1 | (show) | J. Infrared Millim. Terahertz Waves |
| 1 | (show) | J. Solution Chem. |
| 1 | (show) | JACS Au |
| 1 | (show) | Nanoscale |
| 1 | (show) | Nat. Commun. |
| 1 | (show) | Phys. Chem. Miner. |
| 1 | (show) | RSC Adv. |
| 1 | (show) | Spectrochim. Acta A |
| 1 | (show) | Vib. Spectrosc. |
