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 “Ghatee, M. 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)
11 citations match the query. Show continuous list view.
— 2022 —
| 11 | M. Samanian, M. H. Ghatee: "Wettability Scope of MoS2–Ionic Liquid Interfaces and their Modification toward Novel Superhydrophobic Boundaries" Langmuir 2022, 38 (15), 4555–4566. (DOI 10.1021/acs.langmuir.1c03227 ) ⭳ Bib Uses TRAVIS for RDF, DProf. |
| 10 | L. Sakhtemanian, M. H. Ghatee: "Simulation Investigation of Bulk and Surface Properties of Liquid Benzonitrile: Ring Stacking-Assessment and Deconvolution" ACS Omega 2022, 7 (29), 25693–25704. (DOI 10.1021/acsomega.2c00953 ) ⭳ Bib Uses TRAVIS for RDF, CDF, Aggr, MSD. |
— 2020 —
| 9 | M. H. Dokoohaki, A. R. Zolghadr, M. H. Ghatee, A. Klein: "Aqueous Solutions of Binary Ionic Liquids: Insight into Structure, Dynamics, and Interface Properties by Molecular Dynamics Simulations and DFT Methods" Phys. Chem. Chem. Phys. 2020, 22 (47), 27882–27895. (DOI 10.1039/D0CP04303F ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF, DProf. |
| 8 | 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. |
— 2018 —
| 7 | C. Peñalber-Johnstone, G. Adamová, N. V. Plechkova, M. Bahrami, T. Ghaed-Sharaf, M. H. Ghatee, K. R. Seddon, S. Baldelli: "Sum Frequency Generation Spectroscopy of Tetraalkylphosphonium Ionic Liquids at the Air–Liquid Interface" J. Chem. Phys. 2018, 148 (19), 193841. (DOI 10.1063/1.5009674 ) ⭳ Bib Uses TRAVIS. |
| 6 | F. Mohammadpour, M. H. Dokoohaki, A. R. Zolghadr, M. H. Ghatee, M. Moradi: "Confinement of Aqueous Mixtures of Ionic Liquids between Amorphous TiO2 Slit Nanopores: Electrostatic Field Induction" Phys. Chem. Chem. Phys. 2018, 20 (46), 29493–29502. (DOI 10.1039/C8CP04500C ) ⭳ Bib Uses TRAVIS for Aggr. |
| 5 | M. Pezeshki, M. H. Ghatee: "Properties Investigation of Protic Morpholinium-Based Ionic Liquids by Molecular Dynamics Simulation and Quantum Chemical Calculations" J. Mol. Liq. 2018, 272, 554–564. (DOI 10.1016/j.molliq.2018.09.053 ) ⭳ Bib Uses TRAVIS for SDF. |
— 2017 —
| 4 | M. H. Ghatee, M. Bahrami: "Emergence of Innovative Properties by Replacement of Nitrogen Atom with Phosphorus Atom in Quaternary Ammonium Ionic Liquids: Insights from ab initio Calculations and MD Simulations" Chem. Phys. 2017, 490, 92–105. (DOI 10.1016/j.chemphys.2017.04.005 ) ⭳ Bib Uses TRAVIS for SDF. |
— 2016 —
| 3 | A. R. Zolghadr, M. H. Ghatee, F. Moosavi: "The Effect of Various Quantum Mechanically Derived Partial Atomic Charges on the Bulk Properties of Chloride-Based Ionic Liquids" Chem. Phys. 2016, 475, 23–31. (DOI 10.1016/j.chemphys.2016.05.022 ) ⭳ Bib Uses TRAVIS for SDF. |
— 2015 —
| 2 | M. H. Ghatee, S. Namvar, A. R. Zolghadr, F. Moosavi: "Why Is the Electroanalytical Performance of Carbon Paste Electrodes Involving an Ionic Liquid Binder Higher Than Paraffinic Binders? A Simulation Investigation" Phys. Chem. Chem. Phys. 2015, 17 (38), 24722–24731. (DOI 10.1039/C5CP02683K ) ⭳ Bib Uses TRAVIS for SDF. |
— 2012 —
| 1 | M. H. Ghatee, A. R. Zolghadr, F. Moosavi, Y. Ansari: "Studies of Structural, Dynamical, and Interfacial Properties of 1-Alkyl-3-methylimidazolium Iodide Ionic Liquids by Molecular Dynamics Simulation" J. Chem. Phys. 2012, 136 (12), 124706. (DOI 10.1063/1.3696004 ) ⭳ Bib Uses TRAVIS for SDF. |
— Author List —
Only showing results by author “Ghatee, M. H.”. Show all citations.
Go to Article List, go to Journal List.
20 different authors contributed to the 11 articles shown above.
| Citations ↓ A–Z | Author Name ↓ A–Z | |
|---|---|---|
| 11 | (show) | Ghatee, M. H. |
| 5 | (show) | Zolghadr, A. R. |
| 3 | (show) | Bahrami, M. |
| 3 | (show) | Moosavi, F. |
| 2 | (show) | Dokoohaki, M. H. |
| 2 | (show) | Ghaed-Sharaf, T. |
| 1 | (show) | Adamová, G. |
| 1 | (show) | Ansari, Y. |
| 1 | (show) | Ayatollahi, S. F. |
| 1 | (show) | Baldelli, S. |
| 1 | (show) | Klein, A. |
| 1 | (show) | Mohammadpour, F. |
| 1 | (show) | Moradi, M. |
| 1 | (show) | Namvar, S. |
| 1 | (show) | Peñalber-Johnstone, C. |
| 1 | (show) | Pezeshki, M. |
| 1 | (show) | Plechkova, N. V. |
| 1 | (show) | Sakhtemanian, L. |
| 1 | (show) | Samanian, M. |
| 1 | (show) | Seddon, K. R. |
— Journal List —
Only showing results by author “Ghatee, M. H.”. Show all citations.
Go to Article List, go to Author List.
The 11 articles shown above were published in 7 different journals.
| Citations | Journal Name | |
|---|---|---|
| 3 | (show) | Phys. Chem. Chem. Phys. |
| 2 | (show) | Chem. Phys. |
| 2 | (show) | J. Chem. Phys. |
| 1 | (show) | ACS Omega |
| 1 | (show) | Ind. Eng. Chem. Res. |
| 1 | (show) | J. Mol. Liq. |
| 1 | (show) | Langmuir |
