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 “Mallik, B. S.”. 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)
34 citations match the query. Show continuous list view.
— 2023 —
| 34 | A. Biswas, B. S. Mallik: "Direct Correlation between Short-Range Vibrational Spectral Diffusion and Localized Ion-Cage Dynamics of Water-in-Salt Electrolytes" J. Phys. Chem. B 2023, 127 (1), 236–248. (DOI 10.1021/acs.jpcb.2c04391 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF, Aggr. |
| 33 | Dhananjay, B. S. Mallik: "Cage Dynamics-Mediated High Ionic Transport in Li-O2 Batteries with a Hybrid Aprotic Electrolyte: LiTFSI, Sulfolane, and N,N-Dimethylacetamide" J. Phys. Chem. B 2023, 127 (13), 2991–3000. (DOI 10.1021/acs.jpcb.2c07829 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF, CDF, Aggr, MSD. |
— 2022 —
— 2021 —
— 2020 —
— 2019 —
| 11 | S. Biswas, B. S. Mallik: "Vibration Spectral Dynamics of Weakly Coordinating Water Molecules near an Anion: FPMD Simulations of an Aqueous Solution of Tetrafluoroborate" J. Phys. Chem. B 2019, 123 (9), 2135–2146. (DOI 10.1021/acs.jpcb.9b00069 ) ⭳ Bib Uses TRAVIS for SDF. |
| 10 | T. Aashish, B. S. Mallik: "Rattling Transport of Lithium Ion in the Cavities of Model Solid Electrolyte Interphase" J. Phys. Chem. C 2019, 123 (41), 25015–25024. (DOI 10.1021/acs.jpcc.9b04160 ) ⭳ Bib Uses TRAVIS for SDF, SFac. |
| 9 | A. Biswas, A. Priyadarsini, B. S. Mallik: "Dynamics and Spectral Response of Water Molecules around Tetramethylammonium Cation" J. Phys. Chem. B 2019, 123 (41), 8753–8766. (DOI 10.1021/acs.jpcb.9b05466 ) ⭳ Bib Uses TRAVIS for SDF, CDF. |
| 8 | R. Gupta, T. R. Kartha, B. S. Mallik: "Solvation Structure and Dynamics of Alkali Metal Halides in an Ionic Liquid from Classical Molecular Dynamics Simulations" ACS Omega 2019, 4 (22), 19556–19564. (DOI 10.1021/acsomega.9b01672 ) ⭳ Bib Uses TRAVIS for SDF. |
— 2018 —
| 7 | S. Dasari, B. S. Mallik: "Nondiffusive Rotational Jump Dynamics in Ethyl Ammonium Nitrate" J. Phys. Chem. B 2018, 122 (42), 9738–9746. (DOI 10.1021/acs.jpcb.8b06372 ) ⭳ Bib Uses TRAVIS for SDF, CDF, SFac. |
| 6 | G. Kumar, T. R. Kartha, B. S. Mallik: "Novelty of Lithium Salt Solution in Sulfone and Dimethyl Carbonate-Based Electrolytes for Lithium-Ion Batteries: A Classical Molecular Dynamics Simulation Study of Optimal Ion Diffusion" J. Phys. Chem. C 2018, 122 (46), 26315–26325. (DOI 10.1021/acs.jpcc.8b06581 ) ⭳ Bib Uses TRAVIS for SDF. |
— 2017 —
| 5 | S. Biswas, B. S. Mallik: "Time-Dependent Vibrational Spectral Analysis of First Principles Trajectory of Methylamine with Wavelet Transform" Phys. Chem. Chem. Phys. 2017, 19 (15), 9912–9922. (DOI 10.1039/C7CP00412E ) ⭳ Bib Uses TRAVIS for SDF, CDF. |
| 4 | T. D. N. Reddy, B. S. Mallik: "Protic Ammonium Carboxylate Ionic Liquids: Insight into Structure, Dynamics and Thermophysical Properties by Alkyl Group Functionalization" Phys. Chem. Chem. Phys. 2017, 19 (16), 10358–10370. (DOI 10.1039/C6CP08884H ) ⭳ Bib Uses TRAVIS for SDF. |
| 3 | S. Biswas, B. S. Mallik: "Ultrafast Vibrational Spectroscopy of Aqueous Solution of Methylamine from First Principles MD Simulations" ChemistrySelect 2017, 2 (1), 74–83. (DOI 10.1002/slct.201601391 ) ⭳ Bib Uses TRAVIS for SDF, CDF. |
| 2 | D. N. R. Thummuru, B. S. Mallik: "Structure and Dynamics of Hydroxyl-Functionalized Protic Ammonium Carboxylate Ionic Liquids" J. Phys. Chem. A 2017, 121 (42), 8097–8107. (DOI 10.1021/acs.jpca.7b05995 ) ⭳ Bib Uses TRAVIS for RDF, SDF. |
— 2015 —
| 1 | S. Biswas, B. S. Mallik: "Aqueous Solvation of an Amide Molecule from First Principles Molecular Simulations: Structure, Hydrogen Bond Dynamics and Spectral Signature" J. Mol. Liq. 2015, 212, 941–946. (DOI 10.1016/j.molliq.2015.11.005 ) ⭳ Bib Uses TRAVIS for CDF. |
— Author List —
Only showing results by author “Mallik, B. S.”. Show all citations.
Go to Article List, go to Journal List.
12 different authors contributed to the 34 articles shown above.
| Citations ↓ A–Z | Author Name ↓ A–Z | |
|---|---|---|
| 34 | (show) | Mallik, B. S. |
| 11 | (show) | Biswas, A. |
| 8 | (show) | Reddy, T. D. N. |
| 5 | (show) | Biswas, S. |
| 4 | (show) | Kartha, T. R. |
| 3 | (show) | Priyadarsini, A. |
| 2 | (show) | Dasari, S. |
| 1 | (show) | Aashish, T. |
| 1 | (show) | Dhananjay, |
| 1 | (show) | Gupta, R. |
| 1 | (show) | Kumar, G. |
| 1 | (show) | Thummuru, D. N. R. |
— Journal List —
Only showing results by author “Mallik, B. S.”. Show all citations.
Go to Article List, go to Author List.
The 34 articles shown above were published in 12 different journals.
| Citations | Journal Name | |
|---|---|---|
| 12 | (show) | J. Phys. Chem. B |
| 4 | (show) | J. Mol. Liq. |
| 4 | (show) | Phys. Chem. Chem. Phys. |
| 3 | (show) | J. Phys. Chem. A |
| 2 | (show) | ACS Omega |
| 2 | (show) | J. Phys. Chem. C |
| 2 | (show) | RSC Adv. |
| 1 | (show) | Chem. Phys. |
| 1 | (show) | ChemPhysChem |
| 1 | (show) | ChemistrySelect |
| 1 | (show) | Comput. Theor. Chem. |
| 1 | (show) | J. Chem. Eng. Data |
