TRAVIS – Trajectory Analyzer and Visualizer

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:
“TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation”,
J. Chem. Phys. 2020, 152 (16), 164105, DOI 10.1063/5.0005078.

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 “Aparicio, S.”. Show all citations.

Go to Author List, go to Journal List.

Filter by TRAVIS Analyses...

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)

... 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)

30 citations match the query. Show sub-lists per year.

30	S. Rozas, L. Zamora, C. Benito, M. Atilhan, S. Aparicio: "A Study on Monoterpenoid-Based Natural Deep Eutectic Solvents" Green Chem. Eng. 2023, 4 (1), 99–114. (DOI 10.1016/j.gce.2022.05.005 ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF, Domain.
29	C. Benito, R. Alcalde, M. Atilhan, S. Aparicio: "High-Pressure Properties of Type V Natural Deep Eutectic Solvents: The Case of Menthol : Thymol" J. Mol. Liq. 2023, 376, 121398. (DOI 10.1016/j.molliq.2023.121398 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF, CDF, SFac, MSD, Voro, Domain.
28	J. L. Trenzado, C. Benito, M. A. Escobedo-Monge, M. Atilhan, S. Aparicio: "Cineole – Decanoic Acid Hydrophobic Natural Deep Eutectic Solvent for Toluene Absorption" J. Mol. Liq. 2023, 19, 122036. (DOI 10.1016/j.molliq.2023.122036 ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF, Voro.
27	J. L. Trenzado, C. Benito, M. Atilhan, S. Aparicio: "Hydrophobic Deep Eutectic Solvents Based on Cineole and Organic Acids" J. Mol. Liq. 2023, 377, 121322. (DOI 10.1016/j.molliq.2023.121322 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF, CDF, MSD, RDyn.
26	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.
25	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.
24	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.
23	N. Aguilar, R. Barros, J. A. Tamayo-Ramos, S. Martel, A. Bol, M. Atilhan, S. Aparicio: "Carbon Nanomaterials with Thymol + Menthol Type V Natural Deep Eutectic Solvent: From Surface Properties to Nano-Venturi Effect through Nanopores" J. Mol. Liq. 2022, 368, 120637. (DOI 10.1016/j.molliq.2022.120637 ) ⭳ Bib Uses TRAVIS for RDF, NI, DProf.
22	J. A. Tamayo-Ramos, S. Martel, R. Barros, A. Bol, M. Atilhan, S. Aparicio: "On the Behavior of Quercetin + Organic Solvent Solutions and Their Role for C60 Fullerene Solubilization" J. Mol. Liq. 2022, 345, 117714. (DOI 10.1016/j.molliq.2021.117714 ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF, CMat.
21	S. Rozas, M. Atilhan, S. Aparicio: "Bulk Liquid Phase and Interfacial Behavior of Cineole – Based Deep Eutectic Solvents with Regard to Carbon Dioxide" J. Mol. Liq. 2022, 353, 118748. (DOI 10.1016/j.molliq.2022.118748 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF, CDF, DProf.
20	S. Rozas, N. Alomari, S. Aparicio, M. Atilhan: "Nanoscopic Study on Carvone-Terpene Based Natural Deep Eutectic Solvents" J. Chem. Phys. 2021, 155 (22), 224702. (DOI 10.1063/5.0074823 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF, CDF.
19	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.
18	J. L. Trenzado, S. Rozas, M. N. Caro, M. Atilhan, S. Aparicio: "A Combined Experimental and Theoretical Study on Diglyme + 1-Alkanol Liquid Mixtures" J. Mol. Liq. 2021, 334, 116048. (DOI 10.1016/j.molliq.2021.116048 ) ⭳ Bib Uses TRAVIS for RDF, NI.
17	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.
16	L. Maritsa, S. Martel, R. Barros, A. Bol, S. Aparicio: "Additivation of MoS2 Nanosheets to Synthetic Poly-Alpha-Olefins Base Oils: A Theoretical Study of Nanolubrication" J. Mol. Liq. 2021, 25, 115881. (DOI 10.1016/j.molliq.2021.115881 ) ⭳ Bib Uses TRAVIS for RDF.
15	M. Atilhan, A. Cincotti, S. Aparicio: "Nanoscopic Characterization of Type Li Porous Liquid and Its Use for CO2 Absorption from Molecular Simulation" J. Mol. Liq. 2021, 330, 115660. (DOI 10.1016/j.molliq.2021.115660 ) ⭳ Bib Uses TRAVIS for RDF, SDF.
14	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.
13	L. Maritsa, A. Bol, S. Aparicio: "Quasi-Smectic Liquid Crystal Phase of Octane in Contact with 2D MoS2" Appl. Surf. Sci. 2020, 533, 147386. (DOI 10.1016/j.apsusc.2020.147386 ) ⭳ Bib Uses TRAVIS for DProf.
12	L. Maritsa, A. Bol, S. Aparicio: "Densification and Tribofilm Formation in Hydrocarbon Nanofluids Induced by MoS2 Nanotubes" J. Mol. Liq. 2020, 311, 113291. (DOI 10.1016/j.molliq.2020.113291 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF.
11	S. Rozas, M. Atilhan, S. Aparicio: "Insights on (C, BN, Si, Ge, MoS2) Nanotubes in Reline Deep Eutectic Solvent" J. Phys. Chem. B 2020, 124 (17), 3556–3567. (DOI 10.1021/acs.jpcb.0c01253 ) ⭳ Bib Uses TRAVIS.
10	A. Kumar, A. Cincotti, S. Aparicio: "A Theoretical Study on Trehalose + Water Mixtures for Dry Preservation Purposes" Molecules 2020, 25 (6), 1435. (DOI 10.3390/molecules25061435 ) ⭳ Bib Uses TRAVIS for CDF.
9	M. Moghaddari, F. Yousefi, S. Aparicio, S. M. Hosseini: "Thermal Conductivity and Structuring of Multiwalled Carbon Nanotubes Based Nanofluids" J. Mol. Liq. 2020, 307, 112977. (DOI 10.1016/j.molliq.2020.112977 ) ⭳ Bib Uses TRAVIS for RDF, DProf.
8	M. M. Alavianmehr, R. Ahmadi, N. Aguilar, M. El-Shaikh, S. M. Hosseini, S. Aparicio: "Thermophysical and Molecular Modelling Insights into Glycerol + Alcohol Liquid Mixtures" J. Mol. Liq. 2020, 297, 111811. (DOI 10.1016/j.molliq.2019.111811 ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF.
7	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.
6	J. L. Trenzado, S. Rozas, R. Alcalde, M. Atilhan, S. Aparicio: "Intermolecular Forces in Pyrrolidones + 1,2-Alkanediol Liquid Mixtures" J. Mol. Liq. 2020, 302, 112539. (DOI 10.1016/j.molliq.2020.112539 ) ⭳ Bib Uses TRAVIS for RDF, SDF.
5	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.
4	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.
3	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.
2	N. Aguilar, S. Aparicio: "Theoretical Insights into CO2 Adsorption by MoS2 Nanomaterials" J. Phys. Chem. C 2019, 123 (43), 26338–26350. (DOI 10.1021/acs.jpcc.9b07219 ) ⭳ Bib Uses TRAVIS for CDF.
1	T. C. Lourenço, S. Aparicio, G. C. Costa, L. T. Costa: "Local Environment Structure and Dynamics of CO2 in the 1-Ethyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide and Related Ionic Liquids" J. Chem. Phys. 2017, 146 (10), 104502. (DOI 10.1063/1.4977786 ) ⭳ Bib Uses TRAVIS for SDF, CDF.

— Author List —

Only showing results by author “Aparicio, S.”. Show all citations.

Go to Article List, go to Journal List.

33 different authors contributed to the 30 articles shown above.

Citations ↓ A–Z		Author Name ↓ A–Z
30	(show)	Aparicio, S.
20	(show)	Atilhan, M.
10	(show)	Gutiérrez, A.
7	(show)	Rozas, S.
6	(show)	Trenzado, J. L.
5	(show)	Bol, A.
4	(show)	Alcalde, R.
4	(show)	Benito, C.
3	(show)	Aguilar, N.
3	(show)	Barros, R.
3	(show)	Cincotti, A.
3	(show)	Hosseini, S. M.
3	(show)	Maritsa, L.
3	(show)	Martel, S.
2	(show)	Ahmadi, R.
2	(show)	Alavianmehr, M. M.
2	(show)	Maletta, A.
2	(show)	Tamayo-Ramos, J. A.
1	(show)	Alomari, N.
1	(show)	Caro, M. N.
1	(show)	Costa, G. C.
1	(show)	Costa, L. T.
1	(show)	El-Shaikh, M.
1	(show)	Escobedo-Monge, M. A.
1	(show)	Hernando, P.
1	(show)	Kumar, A.
1	(show)	Lourenço, T. C.
1	(show)	Moghaddari, M.
1	(show)	Rodríguez, Y.
1	(show)	Springstead, J.
1	(show)	Tan, P. J.
1	(show)	Yousefi, F.
1	(show)	Zamora, L.

— Journal List —

Only showing results by author “Aparicio, S.”. Show all citations.

Go to Article List, go to Author List.

The 30 articles shown above were published in 9 different journals.

Citations		Journal Name
20	(show)	J. Mol. Liq.
2	(show)	J. Chem. Phys.
2	(show)	J. Phys. Chem. B
1	(show)	Appl. Surf. Sci.
1	(show)	Green Chem. Eng.
1	(show)	J. Chem. Eng. Data
1	(show)	J. Phys. Chem. C
1	(show)	Molecules
1	(show)	Phys. Chem. Chem. Phys.

TRAVIS – Trajectory Analyzer and Visualizer

— Work Citing TRAVIS —

Only showing results by author “Aparicio, S.”. Show all citations.

Go to Author List, go to Journal List.

Filter by TRAVIS Analyses...

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)

30 citations match the query. Show sub-lists per year.

— Author List —

Only showing results by author “Aparicio, S.”. Show all citations.

Go to Article List, go to Journal List.

— Journal List —

Only showing results by author “Aparicio, S.”. Show all citations.

Go to Article List, go to Author List.