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 “Macchieraldo, R.”. 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)
7 citations match the query. Show continuous list view.
— 2021 —
| 7 | A. Szabadi, R. Elfgen, R. Macchieraldo, F. L. Kearns, H. L. Woodcock, B. Kirchner, C. Schröder: "Comparison between ab initio and Polarizable Molecular Dynamics Simulations of 1-Butyl-3-methylimidazolium Tetrafluoroborate and Chloride in Water" J. Mol. Liq. 2021, 337, 116521. (DOI 10.1016/j.molliq.2021.116521 ) ⭳ Bib Uses TRAVIS for RDF, MSD, Spec. |
| 6 | L. Esser, R. Macchieraldo, R. Elfgen, M. Sieland, B. M. Smarsly, B. Kirchner: "TiCl4 Dissolved in Ionic Liquid Mixtures from ab initio Molecular Dynamics Simulations" Molecules 2021, 26 (1), 79. (DOI 10.3390/molecules26010079 ) ⭳ Bib Uses TRAVIS for RDF, NI, Aggr, MSD, Voro, Domain, Power. |
— 2020 —
| 5 | R. Macchieraldo, J. Ingenmey, B. Kirchner: "Understanding the Complex Surface Interplay for Extraction: A Molecular Dynamics Study" Chem. Eur. J 2020, 26 (65), 14969–14977. (DOI 10.1002/chem.202002744 ) ⭳ Bib Uses TRAVIS. |
— 2019 —
| 4 | S. Gehrke, R. Macchieraldo, B. Kirchner: "Understanding the Fluidity of Condensed Phase Systems in Terms of Voids—Novel Algorithm, Implementation and Application" Phys. Chem. Chem. Phys. 2019, 21 (9), 4988–4997. (DOI 10.1039/C8CP07120A ) ⭳ Bib Uses TRAVIS for RDF, Aggr, Voro. |
| 3 | O. Hollóczki, R. Macchieraldo, B. Gleede, S. R. Waldvogel, B. Kirchner: "Interfacial Domain Formation Enhances Electrochemical Synthesis" J. Phys. Chem. Lett. 2019, 10 (6), 1192–1197. (DOI 10.1021/acs.jpclett.9b00112 ) ⭳ Bib Uses TRAVIS for RDF. |
| 2 | R. Macchieraldo, S. Gehrke, N. K. Batchu, B. Kirchner, K. Binnemans: "Tuning Solvent Miscibility: A Fundamental Assessment on the Example of Induced Methanol/n-Dodecane Phase Separation" J. Phys. Chem. B 2019, 123 (20), 4400–4407. (DOI 10.1021/acs.jpcb.9b00839 ) ⭳ Bib Uses TRAVIS for RDF, Aggr, MSD, Domain. |
— 2018 —
| 1 | R. Macchieraldo, L. Esser, R. Elfgen, P. Voepel, S. Zahn, B. M. Smarsly, B. Kirchner: "Hydrophilic Ionic Liquid Mixtures of Weakly and Strongly Coordinating Anions with and without Water" ACS Omega 2018, 3 (8), 8567–8582. (DOI 10.1021/acsomega.8b00995 ) ⭳ Bib Uses TRAVIS for RDF, NI, CDF, Aggr, Voro, Power. |
— Author List —
Only showing results by author “Macchieraldo, R.”. Show all citations.
Go to Article List, go to Journal List.
19 different authors contributed to the 7 articles shown above.
| Citations ↓ A–Z | Author Name ↓ A–Z | |
|---|---|---|
| 1 | (show) | Batchu, N. K. |
| 1 | (show) | Binnemans, K. |
| 3 | (show) | Elfgen, R. |
| 2 | (show) | Esser, L. |
| 1 | (show) | Gleede, B. |
| 1 | (show) | Hollóczki, O. |
| 1 | (show) | Ingenmey, J. |
| 2 | (show) | Gehrke, S. |
| 1 | (show) | Kearns, F. L. |
| 7 | (show) | Kirchner, B. |
| 7 | (show) | Macchieraldo, R. |
| 1 | (show) | Schröder, C. |
| 1 | (show) | Sieland, M. |
| 2 | (show) | Smarsly, B. M. |
| 1 | (show) | Szabadi, A. |
| 1 | (show) | Voepel, P. |
| 1 | (show) | Waldvogel, S. R. |
| 1 | (show) | Woodcock, H. L. |
| 1 | (show) | Zahn, S. |
— Journal List —
Only showing results by author “Macchieraldo, R.”. Show all citations.
Go to Article List, go to Author List.
The 7 articles shown above were published in 7 different journals.
| Citations | Journal Name | |
|---|---|---|
| 1 | (show) | ACS Omega |
| 1 | (show) | Chem. Eur. J |
| 1 | (show) | J. Mol. Liq. |
| 1 | (show) | J. Phys. Chem. B |
| 1 | (show) | J. Phys. Chem. Lett. |
| 1 | (show) | Molecules |
| 1 | (show) | Phys. Chem. Chem. Phys. |
