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: 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 “Xu, D.”. 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)
6 citations match the query. Show continuous list view.
— 2022 —
| 6 | D. Xu, S. Wang, T. Zhang, L. Peng, X. Bing, L. Zhang, Y. Ma, J. Gao, Y. Wang: "Extraction and Interaction Insights for Enhanced Separation of Phenolic Compounds from Model Coal Tar Using a Hydroxyl-Functionalized Ionic Liquid" Chem. Eng. Res. Des. 2022, 178, 567–574. (DOI 10.1016/j.cherd.2022.01.004 ) ⭳ Bib Uses TRAVIS for RDF, SDF. |
— 2021 —
| 5 | C. Li, A. Li, X. Cha, Q. Liu, J. Gao, D. Xu, Y. Ma, L. Zhang: "Comprehensive Evaluation of the Role of Phenolate Based Ionic Liquid on Extracting Pyrrole from Diverse Sources: A Combined Molecular Dynamics Simulation Study and Experiment Validation" J. Mol. Liq. 2021, 334, 116525. (DOI 10.1016/j.molliq.2021.116525 ) ⭳ Bib Uses TRAVIS for SDF. |
| 4 | Q. Liu, T. Zhang, P. Gao, J. Gao, D. Xu, P. Zhao, L. Zhang, Y. Wang: "Separation of Indole by Designed Ionic Liquids with Dual Functional Chemical Sites: Mechanism Exploration and Experimental Validation" J. Environ. Chem. Eng. 2021, 9 (5), 105971. (DOI 10.1016/j.jece.2021.105971 ) ⭳ Bib Uses TRAVIS for SDF. |
| 3 | T. Zhang, X. Bing, D. Wang, J. Gao, L. Zhang, D. Xu, Y. Zhang, Y. Wang: "Extraction and Multi-Scale Mechanism Explorations for Separating Indole from Coal Tar via Tetramethylguanidine-Based Ionic Liquids" J. Environ. Chem. Eng. 2021, 9 (3), 105255. (DOI 10.1016/j.jece.2021.105255 ) ⭳ Bib Uses TRAVIS for SDF. |
— 2020 —
| 2 | X. Bing, Z. Wang, F. Wei, J. Gao, D. Xu, L. Zhang, Y. Wang: "Separation of M-Cresol from Coal Tar Model Oil Using Propylamine-Based Ionic Liquids: Extraction and Interaction Mechanism Exploration" ACS Omega 2020, 5 (36), 23090–23098. (DOI 10.1021/acsomega.0c02863 ) ⭳ Bib Uses TRAVIS for SDF. |
| 1 | L. Zhang, X. Bing, Z. Cui, J. A. Labarta, D. Xu, J. Gao, S. Zhou, Y. Wang: "Multiscale Exploration and Experimental Insights into Separating Neutral Heterocyclic Nitrogen Compounds Using [EMIm][NO3] as an Extractant" ACS Sustain. Chem. Eng. 2020, 8 (14), 5662–5673. (DOI 10.1021/acssuschemeng.0c00304 ) ⭳ Bib Uses TRAVIS for SDF. |
— Author List —
Only showing results by author “Xu, D.”. Show all citations.
Go to Article List, go to Journal List.
22 different authors contributed to the 6 articles shown above.
| Citations ↓ A–Z | Author Name ↓ A–Z | |
|---|---|---|
| 4 | (show) | Bing, X. |
| 1 | (show) | Cha, X. |
| 1 | (show) | Cui, Z. |
| 6 | (show) | Gao, J. |
| 1 | (show) | Gao, P. |
| 1 | (show) | Labarta, J. A. |
| 1 | (show) | Li, A. |
| 1 | (show) | Li, C. |
| 2 | (show) | Liu, Q. |
| 2 | (show) | Ma, Y. |
| 1 | (show) | Peng, L. |
| 1 | (show) | Wang, D. |
| 1 | (show) | Wang, S. |
| 5 | (show) | Wang, Y. |
| 1 | (show) | Wang, Z. |
| 1 | (show) | Wei, F. |
| 6 | (show) | Xu, D. |
| 6 | (show) | Zhang, L. |
| 3 | (show) | Zhang, T. |
| 1 | (show) | Zhang, Y. |
| 1 | (show) | Zhao, P. |
| 1 | (show) | Zhou, S. |
— Journal List —
Only showing results by author “Xu, D.”. Show all citations.
Go to Article List, go to Author List.
The 6 articles shown above were published in 5 different journals.
| Citations | Journal Name | |
|---|---|---|
| 2 | (show) | J. Environ. Chem. Eng. |
| 1 | (show) | ACS Omega |
| 1 | (show) | ACS Sustain. Chem. Eng. |
| 1 | (show) | Chem. Eng. Res. Des. |
| 1 | (show) | J. Mol. Liq. |
