Logo

TRAVIS – Trajectory Analyzer and Visualizer

TRAVIS

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 “Hollóczki, O.”. 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)


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

36 P. Zaby, J. Blasius, A. K. Müller, S. P. Nolan, O. Hollóczki:
"Liquid Dynamics Determine Transition Metal-N-Heterocyclic Carbene Complex Formation"
Chem. Eur. J. 2023, 29 (18), e202203636.     (DOI 10.1002/chem.202203636 ) ⭳ Bib
Uses TRAVIS for RDF.
35 H. Niemöller, J. Blasius, O. Hollóczki, B. Kirchner:
"How Do Alternative Amino Acids Behave in Water? A Comparative ab initio Molecular Dynamics Study of Solvated a-Amino Acids and a-Amino Amidines"
J. Mol. Liq. 2022, 367, 120282.     (DOI 10.1016/j.molliq.2022.120282 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF.
34 M. A. Grasser, T. Pietsch, J. Blasius, O. Hollóczki, E. Brunner, T. Doert, M. Ruck:
"Coexistence of Tellurium Cations and Anions in Phosphonium-Based Ionic Liquids"
Chem. Eur. J 2022, 28 (7), e202103770.     (DOI 10.1002/chem.202103770 ) ⭳ Bib
Uses TRAVIS.
33 J. Blasius, P. Zaby, O. Hollóczki, B. Kirchner:
"Recognition in Chiral Ionic Liquids: The Achiral Cation Makes the Difference!"
J. Org. Chem. 2022, 87 (3), 1867–1873.     (DOI 10.1021/acs.joc.1c00939 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF.
32 T. N. Ramos, O. Hollóczki, B. Kirchner, B. Champagne:
"Self-Aggregation of Stilbazolium Ion Pairs in Liquid Chloroform. A Molecular Dynamics Study"
J. Mol. Liq. 2021, 344, 117735.     (DOI 10.1016/j.molliq.2021.117735 ) ⭳ Bib
Uses TRAVIS for Voro, Domain.
31 R. Elfgen, S. Gehrke, O. Hollóczki:
"Ionic Liquids As Extractants for Nanoplastics"
ChemSusChem 2020, 13 (20), 5449–5459.     (DOI 10.1002/cssc.202001749 ) ⭳ Bib
Uses TRAVIS.
30 I. I. Chip J. Smith, D. V. Wagle, N. Bhawawet, S. Gehrke, O. Hollóczki, S. V. Pingali, H. O’Neill, G. A. Baker:
"Combined Small-Angle Neutron Scattering, Diffusion NMR, and Molecular Dynamics Study of a Eutectogel: Illuminating the Dynamical Behavior of Glyceline Confined in Bacterial Cellulose Gels"
J. Phys. Chem. B 2020, 124 (35), 7647–7658.     (DOI 10.1021/acs.jpcb.0c04916 ) ⭳ Bib
Uses TRAVIS for RDF, Voro.
29 O. Hollóczki:
"Evidence for Protein Misfolding in the Presence of Nanoplastics"
Int. J. Quantum Chem. 2020, e26372.     (DOI 10.1002/qua.26372 ) ⭳ Bib
Uses TRAVIS for RDF.
28 J. Blasius, R. Elfgen, O. Hollóczki, B. Kirchner:
"Glucose in Dry and Moist Ionic Liquid: Vibrational Circular Dichroism, IR, and Possible Mechanisms"
Phys. Chem. Chem. Phys. 2020, 22, 10726–10737.     (DOI 10.1039/C9CP06798A ) ⭳ Bib
Uses TRAVIS for RDF, NI, Spec.
27 O. Hollóczki, S. Gehrke:
"Can Nanoplastics Alter Cell Membranes?"
ChemPhysChem 2020, 21 (1), 9–12.     (DOI 10.1002/cphc.201900481 ) ⭳ Bib
Uses TRAVIS for RDF, Voro, Domain.
26 O. Hollóczki, S. Gehrke:
"Nanoplastics Can Change the Secondary Structure of Proteins"
Sci. Rep. 2019, 9 (1), 16013.     (DOI 10.1038/s41598-019-52495-w ) ⭳ Bib
Uses TRAVIS for CDF.
25 O. Hollóczki:
"Toward Anionic Structural Diffusion and Highly Conducting Ionic Liquid Electrolytes"
ACS Sustainable Chem. Eng. 2019, 7 (2), 2626–2633.     (DOI 10.1021/acssuschemeng.8b05668 ) ⭳ Bib
Uses TRAVIS for RDF.
24 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.
23 S. Gehrke, M. von Domaros, R. Clark, O. Hollóczki, M. Brehm, T. Welton, A. Luzar, B. Kirchner:
"Structure and Lifetimes in Ionic Liquids and Their Mixtures"
Faraday Discuss. 2018, 206, 219–245.     (DOI 10.1039/C7FD00166E ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Aggr, Domain.
22 C. J. Smith, S. Gehrke, O. Hollóczki, D. V. Wagle, M. P. Heitz, G. A. Baker:
"NMR Relaxometric Probing of Ionic Liquid Dynamics and Diffusion under Mesoscopic Confinement within Bacterial Cellulose Ionogels"
J. Chem. Phys. 2018, 148 (19), 193845.     (DOI 10.1063/1.5016337 ) ⭳ Bib
Uses TRAVIS for RDF, DProf, Aggr, MSD, RDyn.
21 S. Gehrke, O. Hollóczki:
"Hydrogen Bonding of N-Heterocyclic Carbenes in Solution: Mechanisms of Solvent Reorganization"
Chem. Eur. J 2018, 24 (45), 11594–11604.     (DOI 10.1002/chem.201802286 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Aggr.
20 R. Elfgen, O. Hollóczki, P. Ray, M. F. Groh, M. Ruck, B. Kirchner:
"Theoretical Investigation of the Te4Br2 Molecule in Ionic Liquids"
Z. Anorg. Allg. Chem. 2017, 643 (1), 41–52.     (DOI 10.1002/zaac.201600342 ) ⭳ Bib
Uses TRAVIS for RDF.
19 O. Hollóczki, A. Berkessel, J. Mars, M. Mezger, A. Wiebe, S. R. Waldvogel, B. Kirchner:
"The Catalytic Effect of Fluoroalcohol Mixtures Depends on Domain Formation"
ACS Catal. 2017, 7 (3), 1846–1852.     (DOI 10.1021/acscatal.6b03090 ) ⭳ Bib
Uses TRAVIS for RDF.
18 S. Gehrke, K. Schmitz, O. Hollóczki:
"Is Carbene Formation Necessary for Dissolving Cellulose in Ionic Liquids?"
J. Phys. Chem. B 2017, 121 (17), 4521–4529.     (DOI 10.1021/acs.jpcb.7b00631 ) ⭳ Bib
Uses TRAVIS for RDF, Aggr.
17 D. S. Firaha, A. V. Gibalova, O. Hollóczki:
"Basic Phosphonium Ionic Liquids as Wittig Reagents"
ACS Omega 2017, 2 (6), 2901–2911.     (DOI 10.1021/acsomega.7b00230 ) ⭳ Bib
Uses TRAVIS for RDF.
16 R. Elfgen, O. Hollóczki, B. Kirchner:
"A Molecular Level Understanding of Template Effects in Ionic Liquids"
Acc. Chem. Res. 2017, 50 (12), 2949–2957.     (DOI 10.1021/acs.accounts.7b00436 ) ⭳ Bib
Uses TRAVIS for SDF, CDF, Domain.
15 O. Hollóczki:
"Unveiling the Peculiar Hydrogen Bonding Behavior of Solvated N-Heterocyclic Carbenes"
Phys. Chem. Chem. Phys. 2016, 18 (1), 126–140.     (DOI 10.1039/C5CP05369B ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, Aggr.
14 D. S. Firaha, M. Thomas, O. Hollóczki, M. Korth, B. Kirchner:
"Can Dispersion Corrections Annihilate the Dispersion-Driven Nano-Aggregation of Non-Polar Groups? An ab initio Molecular Dynamics Study of Ionic Liquid Systems"
J. Chem. Phys. 2016, 145 (20), 204502.     (DOI 10.1063/1.4967861 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, MSD, Domain, Spec.
13 O. Hollóczki, M. Macchiagodena, H. Weber, M. Thomas, M. Brehm, A. Stark, O. Russina, A. Triolo, B. Kirchner:
"Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures"
ChemPhysChem 2015, 16 (15), 3325–3333.     (DOI 10.1002/cphc.201500473 ) ⭳ Bib
Uses TRAVIS for RDF, SFac.
12 M. Brehm, H. Weber, M. Thomas, O. Hollóczki, B. Kirchner:
"Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids"
ChemPhysChem 2015, 16 (15), 3271–3277.     (DOI 10.1002/cphc.201500471 ) ⭳ Bib
Uses TRAVIS for RDF, Domain.
11 B. Kirchner, F. Malberg, D. S. Firaha, O. Hollóczki:
"Ion Pairing in Ionic Liquids"
J. Phys.: Condens. Matter 2015, 27 (46), 463002.     (DOI 10.1088/0953-8984/27/46/463002 ) ⭳ Bib
Uses TRAVIS for RDF, Aggr, MSD.
10 F. Malberg, O. Hollóczki, M. Thomas, B. Kirchner:
"En Route Formation of Ion Pairs at the Ionic Liquid–Vacuum Interface"
Struct. Chem. 2015, 26 (5-6), 1343–1349.     (DOI 10.1007/s11224-015-0662-0 ) ⭳ Bib
Uses TRAVIS for CDF.
9 O. Hollóczki, F. Malberg, T. Welton, B. Kirchner:
"On the Origin of Ionicity in Ionic Liquids. Ion Pairing Versus Charge Transfer"
Phys. Chem. Chem. Phys. 2014, 16 (32), 16880–16890.     (DOI 10.1039/C4CP01177E ) ⭳ Bib
Uses TRAVIS for CDF.
8 M. Thomas, M. Brehm, O. Hollóczki, B. Kirchner:
"How Can a Carbene be Active in an Ionic Liquid?"
Chem. Eur. J 2014, 20 (6), 1622–1629.     (DOI 10.1002/chem.201303329 ) ⭳ Bib
Uses TRAVIS for RDF, CDF.
7 S. Zahn, M. Brehm, M. Brüssel, O. Hollóczki, M. Kohagen, S. B. C. Lehmann, F. Malberg, A. S. Pensado, M. Schöppke, H. Weber, B. Kirchner:
"Understanding Ionic Liquids from Theoretical Methods"
J. Mol. Liq. 2014, 192, 71–76.     (DOI 10.1016/j.molliq.2013.08.015 ) ⭳ Bib
Uses TRAVIS for SDF, CDF.
6 M. Thomas, M. Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki, B. Kirchner:
"Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-methylimidazolium Acetate and its Mixtures"
J. Chem. Phys. 2014, 141 (2), 24510.     (DOI 10.1063/1.4887082 ) ⭳ Bib
Uses TRAVIS for Power, Spec, NC.
5 O. Hollóczki:
"Uranyl(VI) Complexes in and from Imidazolium Acetate Ionic Liquids: Carbenes Versus Acetates?"
Inorg. Chem. 2014, 53 (2), 835–846.     (DOI 10.1021/ic402921b ) ⭳ Bib
Uses TRAVIS for RDF, CDF.
4 F. Malberg, M. Brehm, O. Hollóczki, A. S. Pensado, B. Kirchner:
"Understanding the Evaporation of Ionic Liquids Using the Example of 1-Ethyl-3-methylimidazolium Ethylsulfate"
Phys. Chem. Chem. Phys. 2013, 15 (42), 18424.     (DOI 10.1039/c3cp52966e ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, Aggr, Power.
3 O. Hollóczki, Z. Kelemen, L. Könczöl, D. Szieberth, L. Nyulászi, A. Stark, B. Kirchner:
"Significant Cation Effects in Carbon Dioxide-Ionic Liquid Systems"
ChemPhysChem 2013, 14 (2), 315–320.     (DOI 10.1002/cphc.201200970 ) ⭳ Bib
Uses TRAVIS for RDF, CDF.
2 H. Weber, O. Hollóczki, A. S. Pensado, B. Kirchner:
"Side Chain Fluorination and Anion Effect on the Structure of 1-Butyl-3-methylimidazolium Ionic Liquids"
J. Chem. Phys. 2013, 139 (8), 84502.     (DOI 10.1063/1.4818540 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF.
1 O. Hollóczki, D. S. Firaha, J. Friedrich, M. Brehm, R. Cybik, M. Wild, A. Stark, B. Kirchner:
"Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?"
J. Phys. Chem. B 2013, 117 (19), 5898–5907.     (DOI 10.1021/jp4004399 ) ⭳ Bib
Uses TRAVIS for SDF, CDF, Voro.

— Author List —

Only showing results by author “Hollóczki, O.”. Show all citations.

Go to Article List, go to Journal List.

63 different authors contributed to the 36 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
2(show)Baker, G. A.
1(show)Berkessel, A.
1(show)Bhawawet, N.
5(show)Blasius, J.
8(show)Brehm, M.
1(show)Brunner, E.
1(show)Brüssel, M.
1(show)Champagne, B.
1(show)Chip Smith, I. I. J.
1(show)Clark, R.
1(show)Cybik, R.
1(show)Doert, T.
4(show)Elfgen, R.
1(show)Friedrich, J.
1(show)Gleede, B.
1(show)Grasser, M. A.
1(show)Groh, M. F.
36(show)Hollóczki, O.
4(show)Firaha, D. S.
1(show)Gibalova, A. V.
8(show)Gehrke, S.
1(show)Heitz, M. P.
2(show)Kelemen, Z.
22(show)Kirchner, B.
1(show)Kohagen, M.
1(show)Könczöl, L.
1(show)Korth, M.
1(show)Lehmann, S. B. C.
1(show)Luzar, A.
1(show)Macchiagodena, M.
1(show)Macchieraldo, R.
5(show)Malberg, F.
1(show)Mars, J.
1(show)Mezger, M.
1(show)Müller, A. K.
1(show)Niemöller, H.
1(show)Nolan, S. P.
2(show)Nyulászi, L.
1(show)O’Neill, H.
1(show)Pasinszki, T.
3(show)Pensado, A. S.
1(show)Pingali, S. V.
1(show)Pietsch, T.
1(show)Ramos, T. N.
1(show)Ray, P.
2(show)Ruck, M.
1(show)Russina, O.
1(show)Schmitz, K.
1(show)Schöppke, M.
1(show)Smith, C. J.
3(show)Stark, A.
1(show)Szieberth, D.
6(show)Thomas, M.
1(show)Triolo, A.
1(show)von Domaros, M.
2(show)Wagle, D. V.
2(show)Waldvogel, S. R.
4(show)Weber, H.
2(show)Welton, T.
1(show)Wild, M.
1(show)Wiebe, A.
2(show)Zaby, P.
1(show)Zahn, S.

— Journal List —

Only showing results by author “Hollóczki, O.”. Show all citations.

Go to Article List, go to Author List.

The 36 articles shown above were published in 21 different journals.

CitationsJournal Name
4(show)ChemPhysChem
4(show)J. Chem. Phys.
4(show)Phys. Chem. Chem. Phys.
3(show)Chem. Eur. J
3(show)J. Mol. Liq.
3(show)J. Phys. Chem. B
1(show)ACS Catal.
1(show)ACS Omega
1(show)ACS Sustainable Chem. Eng.
1(show)Acc. Chem. Res.
1(show)Chem. Eur. J.
1(show)ChemSusChem
1(show)Faraday Discuss.
1(show)Inorg. Chem.
1(show)Int. J. Quantum Chem.
1(show)J. Org. Chem.
1(show)J. Phys.: Condens. Matter
1(show)J. Phys. Chem. Lett.
1(show)Sci. Rep.
1(show)Struct. Chem.
1(show)Z. Anorg. Allg. Chem.