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 results by author “Thomas, M.”. 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)
16 citations match the query. Show continuous list view.
— 2021 —
| 16 | M. Brehm, M. Thomas: "Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations" Molecules 2021, 26 (7), 1875. (DOI 10.3390/molecules26071875 ) ⭳ Bib Uses TRAVIS for Voro. |
— 2020 —
| 15 | 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 ) ⭳ Bib Uses TRAVIS for CDF, Aggr, MSD, Domain, Power, Spec, NC, Order, Sankey, CMat. |
— 2019 —
| 14 | 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 —
| 13 | M. Brehm, M. Thomas: "An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data" J. Chem. Inf. Model. 2018, 58 (10), 2092–2107. (DOI 10.1021/acs.jcim.8b00501 ) ⭳ Bib Uses TRAVIS. |
— 2017 —
| 12 | M. Thomas: "Theoretical Modeling of Vibrational Spectra in the Liquid Phase" Springer Theses 2017. (DOI 10.1007/978-3-319-49628-3_1 ) ⭳ Bib |
| 11 | 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 —
| 10 | 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. |
| 9 | 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. |
— 2015 —
— 2014 —
| 3 | M. Thomas, M. Brehm, O. Hollóczki, B. Kirchner: "How Can a Carbene be Active in an Ionic Liquid?" Chem. Eur. J 2014, 20 (6), 1622–1629. (DOI 10.1002/chem.201303329 ) ⭳ Bib Uses TRAVIS for RDF, CDF. |
| 2 | 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. |
— 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 results by author “Thomas, M.”. Show all citations.
Go to Article List, go to Journal List.
22 different authors contributed to the 16 articles shown above.
| Citations ↓ A–Z | Author Name ↓ A–Z | |
|---|---|---|
| 11 | (show) | Brehm, M. |
| 1 | (show) | Czurlok, D. |
| 1 | (show) | Fligg, R. |
| 1 | (show) | Gleim, J. |
| 6 | (show) | Hollóczki, O. |
| 1 | (show) | Firaha, D. S. |
| 1 | (show) | Gehrke, S. |
| 1 | (show) | Kelemen, Z. |
| 11 | (show) | Kirchner, B. |
| 1 | (show) | Korth, M. |
| 1 | (show) | Lindner, J. |
| 1 | (show) | Macchiagodena, M. |
| 1 | (show) | Malberg, F. |
| 1 | (show) | Nyulászi, L. |
| 1 | (show) | Pasinszki, T. |
| 1 | (show) | Russina, O. |
| 1 | (show) | Stark, A. |
| 16 | (show) | Thomas, M. |
| 1 | (show) | Triolo, A. |
| 2 | (show) | Vöhringer, P. |
| 1 | (show) | von Domaros, M. |
| 2 | (show) | Weber, H. |
— Journal List —
Only showing results by author “Thomas, M.”. Show all citations.
Go to Article List, go to Author List.
The 16 articles shown above were published in 9 different journals.
| Citations | Journal Name | |
|---|---|---|
| 3 | (show) | J. Chem. Phys. |
| 3 | (show) | Phys. Chem. Chem. Phys. |
| 2 | (show) | ChemPhysChem |
| 2 | (show) | J. Phys. Chem. Lett. |
| 1 | (show) | Chem. Eur. J |
| 1 | (show) | J. Chem. Inf. Model. |
| 1 | (show) | J. Chem. Theory Comput. |
| 1 | (show) | Molecules |
| 1 | (show) | Struct. Chem. |
