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 “Pádua, A. A. H.”. 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)
8 citations match the query. Show continuous list view.
— 2022 —
| 8 | S. Asensio-Delgado, M. Viar, A. A. H. Pádua, G. Zarca, A. Urtiaga: "Understanding the Molecular Features Controlling the Solubility Differences of R-134a, R-1234ze(E), and R-1234yf in 1-Alkyl-3-methylimidazolium Tricyanomethanide Ionic Liquids" ACS Sustainable Chem. Eng. 2022, 10 (46), 15124–15134. (DOI 10.1021/acssuschemeng.2c04561 ) ⭳ Bib Uses TRAVIS for RDF, SDF. |
| 7 | F. Philippi, K. Goloviznina, Z. Gong, S. Gehrke, B. Kirchner, A. A. H. Pádua, P. A. Hunt: "Charge Transfer and Polarisability in Ionic Liquids: A Case Study" Phys. Chem. Chem. Phys. 2022, 24 (5), 3144–3162. (DOI 10.1039/D1CP04592J ) ⭳ Bib Uses TRAVIS for RDF, SFac, MSD, Power. |
— 2021 —
| 6 | O. S. Hammond, G. Simon, M. C. Gomes, A. A. H. Pádua: "Tuning the Solvation of Indigo in Aqueous Deep Eutectics" J. Chem. Phys. 2021, 154 (22), 224502. (DOI 10.1063/5.0051069 ) ⭳ Bib Uses TRAVIS for SDF, SFac. |
| 5 | K. Goloviznina, Z. Gong, M. F. C. Gomes, A. A. H. Pádua: "Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids, and Deep Eutectic Solvents" J. Chem. Theory Comput. 2021, 17 (3), 1606–1617. (DOI 10.1021/acs.jctc.0c01002 ) ⭳ Bib Uses TRAVIS for SFac. |
— 2020 —
| 4 | V. Alizadeh, F. Malberg, A. A. H. Pádua, B. Kirchner: "Are there Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from ab initio Molecular Dynamics" J. Phys. Chem. B 2020, 124 (34), 7433–7443. (DOI 10.1021/acs.jpcb.0c04844 ) ⭳ Bib Uses TRAVIS for RDF, NI, CDF. |
| 3 | K. Bernardino, K. Goloviznina, M. C. Gomes, A. A. H. Pádua, M. C. C. Ribeiro: "Ion Pair Free Energy Surface as a Probe of Ionic Liquid Structure" J. Chem. Phys. 2020, 152 (1), 14103. (DOI 10.1063/1.5128693 ) ⭳ Bib Uses TRAVIS for RDF, SDF. |
— 2019 —
| 2 | V. Alizadeh, D. Geller, F. Malberg, P. B. Sánchez, A. A. H. Pádua, B. Kirchner: "Strong Microheterogeneity in Novel Deep Eutectic Solvents" ChemPhysChem 2019, 20 (14), 1786–1792. (DOI 10.1002/cphc.201900307 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF, CDF, Domain. |
— 2017 —
| 1 | A. Korotkevich, D. S. Firaha, A. A. H. Pádua, B. Kirchner: "Ab initio Molecular Dynamics Simulations of SO2 Solvation in Choline Chloride/Glycerol Deep Eutectic Solvent" Fluid Phase Equilib. 2017, 448, 59–68. (DOI 10.1016/j.fluid.2017.03.024 ) ⭳ Bib Uses TRAVIS for RDF, NI. |
— Author List —
Only showing results by author “Pádua, A. A. H.”. Show all citations.
Go to Article List, go to Journal List.
23 different authors contributed to the 8 articles shown above.
| Citations ↓ A–Z | Author Name ↓ A–Z | |
|---|---|---|
| 2 | (show) | Alizadeh, V. |
| 1 | (show) | Asensio-Delgado, S. |
| 1 | (show) | Bernardino, K. |
| 3 | (show) | Goloviznina, K. |
| 2 | (show) | Gomes, M. C. |
| 1 | (show) | Gomes, M. F. C. |
| 2 | (show) | Gong, Z. |
| 1 | (show) | Hammond, O. S. |
| 1 | (show) | Hunt, P. A. |
| 1 | (show) | Firaha, D. S. |
| 1 | (show) | Geller, D. |
| 1 | (show) | Gehrke, S. |
| 4 | (show) | Kirchner, B. |
| 1 | (show) | Korotkevich, A. |
| 2 | (show) | Malberg, F. |
| 8 | (show) | Pádua, A. A. H. |
| 1 | (show) | Philippi, F. |
| 1 | (show) | Ribeiro, M. C. C. |
| 1 | (show) | Sánchez, P. B. |
| 1 | (show) | Simon, G. |
| 1 | (show) | Urtiaga, A. |
| 1 | (show) | Viar, M. |
| 1 | (show) | Zarca, G. |
— Journal List —
Only showing results by author “Pádua, A. A. H.”. Show all citations.
Go to Article List, go to Author List.
The 8 articles shown above were published in 7 different journals.
| Citations | Journal Name | |
|---|---|---|
| 2 | (show) | J. Chem. Phys. |
| 1 | (show) | ACS Sustainable Chem. Eng. |
| 1 | (show) | ChemPhysChem |
| 1 | (show) | Fluid Phase Equilib. |
| 1 | (show) | J. Chem. Theory Comput. |
| 1 | (show) | J. Phys. Chem. B |
| 1 | (show) | Phys. Chem. Chem. Phys. |
