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 “Gutiérrez, A.”. 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)
10 citations match the query. Show continuous list view.
— 2023 —
| 10 | A. Maletta, A. Gutiérrez, P. J. Tan, J. Springstead, S. Aparicio, M. Atilhan: "Separation of Phenolic Compounds from Water by Using Monoterpenoid and Fatty Acid Based Hydrophobic Deep Eutectic Solvents" J. Mol. Liq. 2023, 381, 121806. (DOI 10.1016/j.molliq.2023.121806 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF. |
| 9 | A. Gutiérrez, A. Maletta, S. Aparicio, M. Atilhan: "A Theoretical Study of Low Concentration Per- and Polyfluoroalkyl Substances (PFAS) Remediation from Wastewater by Novel Hydrophobic Deep Eutectic Solvents (HDES) Extraction Agents" J. Mol. Liq. 2023, 383, 122101. (DOI 10.1016/j.molliq.2023.122101 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF, CMat. |
— 2022 —
| 8 | A. Gutiérrez, S. Rozas, P. Hernando, R. Alcalde, M. Atilhan, S. Aparicio: "A Theoretical Study of CO2 Capture by Highly Hydrophobic Type III Deep Eutectic Solvents" J. Mol. Liq. 2022, 366, 120285. (DOI 10.1016/j.molliq.2022.120285 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF. |
— 2021 —
| 7 | J. L. Trenzado, Y. Rodríguez, A. Gutiérrez, A. Cincotti, S. Aparicio: "Experimental and Molecular Modeling Study on the Binary Mixtures of [EMIm][BF4] and [EMIm][TFSI] Ionic Liquids" J. Mol. Liq. 2021, 334, 116049. (DOI 10.1016/j.molliq.2021.116049 ) ⭳ Bib Uses TRAVIS for SDF, CDF. |
| 6 | A. Gutiérrez, M. Atilhan, S. Aparicio: "Molecular Dynamics Study on Water Confinement in Deep Eutectic Solvents" J. Mol. Liq. 2021, 339, 116758. (DOI 10.1016/j.molliq.2021.116758 ) ⭳ Bib Uses TRAVIS for RDF, SDF. |
— 2020 —
| 5 | A. Gutiérrez, M. Atilhan, S. Aparicio: "Behavior of Antibiotics in Natural Deep Eutectic Solvents" J. Chem. Eng. Data 2020, 65 (9), 4669–4683. (DOI 10.1021/acs.jced.0c00519 ) ⭳ Bib Uses TRAVIS for RDF. |
| 4 | A. Gutiérrez, M. M. Alavianmehr, S. M. Hosseini, R. Ahmadi, S. Aparicio: "Theoretical Study of Hydrogen Bonding in Complex Alcohol Liquid Mixtures" J. Mol. Liq. 2020, 300, 112331. (DOI 10.1016/j.molliq.2019.112331 ) ⭳ Bib Uses TRAVIS for RDF, SDF, SFac. |
| 3 | A. Gutiérrez, M. Atilhan, S. Aparicio: "Theoretical Study on Deep Eutectic Solvents As Vehicles for the Delivery of Anesthetics" J. Phys. Chem. B 2020, 124 (9), 1794–1805. (DOI 10.1021/acs.jpcb.9b11756 ) ⭳ Bib Uses TRAVIS for SDF, CDF. |
— 2019 —
| 2 | A. Gutiérrez, S. Aparicio, M. Atilhan: "Design of Arginine-Based Therapeutic Deep Eutectic Solvents as Drug Solubilization Vehicles for Active Pharmaceutical Ingredients" Phys. Chem. Chem. Phys. 2019, 21 (20), 10621–10634. (DOI 10.1039/C9CP01408J ) ⭳ Bib Uses TRAVIS for SDF, CDF. |
| 1 | J. L. Trenzado, A. Gutiérrez, R. Alcalde, M. Atilhan, S. Aparicio: "Insights on [BMIm][BF4] and [BMIm][PF6] Ionic Liquids and Their Binary Mixtures with Acetone and Acetonitrile" J. Mol. Liq. 2019, 294, 111632. (DOI 10.1016/j.molliq.2019.111632 ) ⭳ Bib Uses TRAVIS for SDF, CDF. |
— Author List —
Only showing results by author “Gutiérrez, A.”. Show all citations.
Go to Article List, go to Journal List.
15 different authors contributed to the 10 articles shown above.
| Citations ↓ A–Z | Author Name ↓ A–Z | |
|---|---|---|
| 10 | (show) | Aparicio, S. |
| 10 | (show) | Gutiérrez, A. |
| 8 | (show) | Atilhan, M. |
| 2 | (show) | Alcalde, R. |
| 2 | (show) | Maletta, A. |
| 2 | (show) | Trenzado, J. L. |
| 1 | (show) | Ahmadi, R. |
| 1 | (show) | Alavianmehr, M. M. |
| 1 | (show) | Cincotti, A. |
| 1 | (show) | Hosseini, S. M. |
| 1 | (show) | Hernando, P. |
| 1 | (show) | Rodríguez, Y. |
| 1 | (show) | Rozas, S. |
| 1 | (show) | Springstead, J. |
| 1 | (show) | Tan, P. J. |
— Journal List —
Only showing results by author “Gutiérrez, A.”. Show all citations.
Go to Article List, go to Author List.
The 10 articles shown above were published in 4 different journals.
| Citations | Journal Name | |
|---|---|---|
| 7 | (show) | J. Mol. Liq. |
| 1 | (show) | J. Chem. Eng. Data |
| 1 | (show) | J. Phys. Chem. B |
| 1 | (show) | Phys. Chem. Chem. Phys. |
