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 in journal “Ind. Eng. Chem. Res.”. 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)
9 citations match the query. Show continuous list view.
— 2023 —
| 9 | F. Zhang, W. Zheng, F. Yang, Z. Ma, W. Sun, L. Zhao: "Understanding the Reaction Kinetics and Microdynamics between Methylimidazole and Alkyl Thiocyanate for Ionic Liquid Synthesis through Experiments and Theoretical Calculation" Ind. Eng. Chem. Res. 2023, 62 (9), 3889–3897. (DOI 10.1021/acs.iecr.2c04323 ) ⭳ Bib Uses TRAVIS for RDF, SDF, RDyn. |
— 2022 —
| 8 | S. S. Moosavi, A. R. Zolghadr: "Structural Transitions of Anionic, Cationic, and Nonionic Surfactant Solutions Confined between Amorphous SiO2 Slabs: Molecular Dynamics Simulations" Ind. Eng. Chem. Res. 2022, 61 (50), 18390–18399. (DOI 10.1021/acs.iecr.2c03151 ) ⭳ Bib Uses TRAVIS for RDF, Aggr, MSD. |
| 7 | J. Xing, Y. Qu, Z. Su, M. Zhou, C. Sun, Y. Wang, P. Cui: "Phase Equilibria and Mechanism Insights into the Separation of Isopropyl Acetate and Methanol by Deep Eutectic Solvents" Ind. Eng. Chem. Res. 2022, 61 (51), 18881–18893. (DOI 10.1021/acs.iecr.2c03488 ) ⭳ Bib Uses TRAVIS for RDF, SDF, MSD. |
— 2021 —
| 6 | Y. Cheng, Y. Guo, H. He, W. Ding, Y. Diao, F. Huo: "Mechanistic Understanding of CO2 Adsorption and Diffusion in the Imidazole Ionic Liquid–Hexafluoroisopropylidene Polyimide Composite Membrane" Ind. Eng. Chem. Res. 2021, 60 (16), 6027–6037. (DOI 10.1021/acs.iecr.1c00567 ) ⭳ Bib Uses TRAVIS for MSD. |
| 5 | B. Demir, L. F. Dumée: "Modelling Amorphous Nanoporous Polymers Doped with an Ionic Liquid via an Adaptable Computational Procedure" Ind. Eng. Chem. Res. 2021, 60 (32), 11893–11904. (DOI 10.1021/acs.iecr.1c01972 ) ⭳ Bib Uses TRAVIS for SFac. |
— 2020 —
| 4 | F. Chen, L. Zhang, Z. Liu, G. Yu: "Cluster Formation and its Role in the Elimination of Azeotrope of the Acetone–Methanol Mixture by Ionic Liquids" Ind. Eng. Chem. Res. 2020, 59 (29), 13271–13282. (DOI 10.1021/acs.iecr.0c01292 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF, CDF. |
| 3 | S. F. Ayatollahi, M. Bahrami, M. H. Ghatee, T. Ghaed-Sharaf: "Simulating the Effect of Anion on Spreading of Nanodroplet and the Monolayer Behavior of Quaternary Ammonium-Based Ionic Liquids on Li(100) and Li(110) Metal Facets" Ind. Eng. Chem. Res. 2020, 59 (37), 16258–16272. (DOI 10.1021/acs.iecr.0c02442 ) ⭳ Bib Uses TRAVIS for RDF, NI, MSD. |
| 2 | 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 Power. |
— 2016 —
| 1 | 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. |
— Author List —
Only showing results in journal “Ind. Eng. Chem. Res.”. Show all citations.
Go to Article List, go to Journal List.
38 different authors contributed to the 9 articles shown above.
| Citations ↓ A–Z | Author Name ↓ A–Z | |
|---|---|---|
| 1 | (show) | Ayatollahi, S. F. |
| 1 | (show) | Bahrami, M. |
| 1 | (show) | Chen, F. |
| 1 | (show) | Cheng, Y. |
| 1 | (show) | Cui, P. |
| 1 | (show) | Demir, B. |
| 1 | (show) | Diao, Y. |
| 1 | (show) | Ding, W. |
| 1 | (show) | Dumée, L. F. |
| 1 | (show) | Guo, Y. |
| 1 | (show) | Huo, F. |
| 1 | (show) | Ghaed-Sharaf, T. |
| 1 | (show) | Ghatee, M. H. |
| 1 | (show) | He, H. |
| 1 | (show) | Heo, T. W. |
| 1 | (show) | Kang, S. |
| 1 | (show) | Kapoor, U. |
| 1 | (show) | Li, S. |
| 1 | (show) | Liu, Z. |
| 1 | (show) | Ma, Z. |
| 1 | (show) | Moosavi, S. S. |
| 1 | (show) | Qu, Y. |
| 1 | (show) | Shah, J. K. |
| 1 | (show) | Su, Z. |
| 1 | (show) | Sun, C. |
| 1 | (show) | Sun, W. |
| 1 | (show) | Wan, L. F. |
| 1 | (show) | Wang, Y. |
| 1 | (show) | Wood, B. C. |
| 1 | (show) | Xing, J. |
| 1 | (show) | Yang, F. |
| 1 | (show) | Yu, G. |
| 1 | (show) | Zhang, F. |
| 1 | (show) | Zhang, L. |
| 1 | (show) | Zhao, L. |
| 1 | (show) | Zhou, M. |
| 1 | (show) | Zheng, W. |
| 1 | (show) | Zolghadr, A. R. |
— Journal List —
Only showing results in journal “Ind. Eng. Chem. Res.”. Show all citations.
Go to Article List, go to Author List.
The 9 articles shown above were published in 1 different journals.
| Citations | Journal Name | |
|---|---|---|
| 9 | (show) | Ind. Eng. Chem. Res. |
