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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).


— Work Citing TRAVIS —

Only showing work with “Structure Factors / van Howe Correlations” from TRAVIS. Show all citations.

Go to Author List, go to Journal List.

33 citations match the query.  Show continuous list view.

— 2021 —

33 A. Triolo, F. L. Celso, M. Brehm, V. D. Lisio, O. Russina:
"Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization"
J. Mol. Liq. 2021, 156, 115750.     (DOI 10.1016/j.molliq.2021.115750 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, CDF,
SFac
.
32 M. Torkzadeh, M. Moosavi:
"Heterogeneity in Microstructures and Dynamics of Dicationic Ionic Liquids with Symmetric and Asymmetric Cations"
J. Mol. Liq. 2021, 330, 115632.     (DOI 10.1016/j.molliq.2021.115632 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF,
SFac
, Aggr, MSD, RDyn, Domain.
31 K. Goloviznina, Z. Gong, M. F. C. Gomes, A. A. H. Pádua:
"Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids, and Deep Eutectic Solvents"
J. Chem. Theory Comput. 2021, 17 (3), 1606–1617.     (DOI 10.1021/acs.jctc.0c01002 ) ⭳ Bib
Uses TRAVIS for
SFac
.

— 2020 —

30 S. D. Muzio, F. Ramondo, L. Gontrani, F. Ferella, M. Nardone, P. Benassi:
"Choline Hydrogen Dicarboxylate Ionic Liquids by X-Ray Scattering, Vibrational Spectroscopy and Molecular Dynamics: H-Fumarate and H-Maleate and Their Conformations"
Molecules 2020, 25 (21), 4990.     (DOI 10.3390/molecules25214990 ) ⭳ Bib
Uses TRAVIS for RDF,
SFac
.
29 V. Koverga, N. Maity, F. A. Miannay, O. N. Kalugin, A. Juhasz, A. Świątek, K. Polok, T. Takamuku, P. Jedlovszky, A. Idrissi:
"Voronoi Polyhedra As a Tool for the Characterization of Inhomogeneous Distribution in 1-Butyl-3-Methylimidazolium Cation-Based Ionic Liquids"
J. Phys. Chem. B 2020, 124 (46), 10419–10434.     (DOI 10.1021/acs.jpcb.0c07398 ) ⭳ Bib
Uses TRAVIS for RDF,
SFac
, Voro.
28 M. Busato, A. Melchior, V. Migliorati, A. Colella, I. Persson, G. Mancini, D. Veclani, P. D’Angelo:
"Elusive Coordination of the Ag+ Ion in Aqueous Solution: Evidence for a Linear Structure"
Inorg. Chem. 2020, 59 (23), 17291–17302.     (DOI 10.1021/acs.inorgchem.0c02494 ) ⭳ Bib
Uses TRAVIS for RDF, CDF,
SFac
.
27 M. Torkzadeh, M. Moosavi:
"Probing the Effect of Side Alkyl Chain Length on the Structural and Dynamical Micro-Heterogeneities in Dicationic Ionic Liquids"
J. Phys. Chem. B 2020, 124 (50), 11446–11462.     (DOI 10.1021/acs.jpcb.0c07034 ) ⭳ Bib
Uses TRAVIS for SDF, CDF,
SFac
, Aggr, RDyn, Domain.
26 A. Triolo, F. L. Celso, N. V. Plechkova, F. Leonelli, S. Gärtner, D. S. Keeble, O. Russina:
"Structure of Anisole Derivatives by Total Neutron and X-Ray Scattering: Evidences of Weak C H⋯O and C H⋯π Interactions in the Liquid State"
J. Mol. Liq. 2020, 314, 113795.     (DOI 10.1016/j.molliq.2020.113795 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, CDF,
SFac
.
25 M. H. Kowsari, S. M. Torabi:
"Molecular Dynamics Insights into the Nanoscale Structural Organization and Local Interaction of Aqueous Solutions of Ionic Liquid 1-Butyl-3-Methylimidazolium Nitrate"
J. Phys. Chem. B 2020, 124 (32), 6972–6985.     (DOI 10.1021/acs.jpcb.0c01803 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF,
SFac
.
24 Y. Zhang, D. Poe, L. Heroux, H. Squire, B. W. Doherty, Z. Long, M. Dadmun, B. Gurkan, M. E. Tuckerman, E. J. Maginn:
"Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline"
J. Phys. Chem. B 2020, 124 (25), 5251–5264.     (DOI 10.1021/acs.jpcb.0c04058 ) ⭳ Bib
Uses TRAVIS for RDF,
SFac
, Aggr.
23 G. M. Tow, E. J. Maginn:
"Fully Atomistic Molecular Dynamics Simulations of Hydroxyl-Terminated Polybutadiene with Insights into Hydroxyl Aggregation"
Macromolecules 2020, 53 (7), 2594–2605.     (DOI 10.1021/acs.macromol.9b02632 ) ⭳ Bib
Uses TRAVIS for
SFac
.
22 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
.

— 2019 —

21 K. G. Vishnu, A. Strachan:
"Investigation of Structural Ordering in Network Forming Ionic Liquids: A Molecular Dynamics Study"
J. Chem. Phys. 2019, 150 (14), 144904.     (DOI 10.1063/1.5082186 ) ⭳ Bib
Uses TRAVIS for SDF,
SFac
.
20 A. Mariani, M. Bonomo, S. Passerini:
"Statistic-Driven Proton Transfer Affecting Nanoscopic Organization in an Ethylammonium Nitrate Ionic Liquid and 1,4-Diaminobutane Binary Mixture: A Steamy Pizza Model"
Symmetry 2019, 11 (11), 1425.     (DOI 10.3390/sym11111425 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF,
SFac
.
19 T. Aashish, B. S. Mallik:
"Rattling Transport of Lithium Ion in the Cavities of Model Solid Electrolyte Interphase"
J. Phys. Chem. C 2019, 123 (41), 25015–25024.     (DOI 10.1021/acs.jpcc.9b04160 ) ⭳ Bib
Uses TRAVIS for SDF,
SFac
.

— 2018 —

18 M. Campetella, A. Mariani, C. Sadun, B. Wu, E. W. Castner, L. Gontrani:
"Structure and Dynamics of Propylammonium Nitrate-Acetonitrile Mixtures: An Intricate Multi-Scale System Probed with Experimental and Theoretical Techniques"
J. Chem. Phys. 2018, 148 (13), 134507.     (DOI 10.1063/1.5021868 ) ⭳ Bib
Uses TRAVIS for RDF,
SFac
.
17 M. Macchiagodena, G. Mancini, M. Pagliai, G. Cardini, V. Barone:
"New Atomistic Model of Pyrrole with Improved Liquid State Properties and Structure"
Int. J. Quantum Chem. 2018, 118 (9), e25554.     (DOI 10.1002/qua.25554 ) ⭳ Bib
Uses TRAVIS for RDF, CDF, 3D CDF,
SFac
, Aggr.
16 E. Perlt, P. Ray, A. Hansen, F. Malberg, S. Grimme, B. Kirchner:
"Finding the Best Density Functional Approximation to Describe Interaction Energies and Structures of Ionic Liquids in Molecular Dynamics Studies"
J. Chem. Phys. 2018, 148 (19), 193835.     (DOI 10.1063/1.5013122 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF,
SFac
.
15 F. Lo Celso, Y. Yoshida, R. Lombardo, C. J. Jafta, L. Gontrani, A. Triolo, O. Russina:
"Mesoscopic Structural Organization in Fluorinated Room Temperature Ionic Liquids"
C. R. Chim. 2018, 21 (8), 757–770.     (DOI 10.1016/j.crci.2018.02.001 ) ⭳ Bib
Uses TRAVIS for RDF, SDF,
SFac
.
14 U. Kapoor, J. K. Shah:
"Globular, Sponge-Like to Layer-Like Morphological Transition in 1-n-Alkyl-3-methylimidazolium Octylsulfate Ionic Liquid Homologous Series"
J. Phys. Chem. B 2018, 122 (1), 213–228.     (DOI 10.1021/acs.jpcb.7b08397 ) ⭳ Bib
Uses TRAVIS for RDF,
SFac
, Domain.
13 S. Dasari, B. S. Mallik:
"Nondiffusive Rotational Jump Dynamics in Ethyl Ammonium Nitrate"
J. Phys. Chem. B 2018, 122 (42), 9738–9746.     (DOI 10.1021/acs.jpcb.8b06372 ) ⭳ Bib
Uses TRAVIS for SDF, CDF,
SFac
.

— 2017 —

12 S. I. Lall-Ramnarine, M. Zhao, C. Rodriguez, R. Fernandez, N. Zmich, E. D. Fernandez, S. B. Dhiman, E. W. Castner, J. F. Wishart:
"Connecting Structural and Transport Properties of Ionic Liquids with Cationic Oligoether Chains"
J. Electrochem. Soc. 2017, 164 (8), H5247–H5262.     (DOI 10.1149/2.0371708jes ) ⭳ Bib
Uses TRAVIS for RDF, SDF,
SFac
.
11 M. Campetella, M. Montagna, L. Gontrani, E. Scarpellini, E. Bodo:
"Unexpected Proton Mobility in the Bulk Phase of Cholinium-Based Ionic Liquids: New Insights from Theoretical Calculations"
Phys. Chem. Chem. Phys. 2017, 19 (19), 11869–11880.     (DOI 10.1039/C7CP01050H ) ⭳ Bib
Uses TRAVIS for RDF,
SFac
.

— 2016 —

10 F. Lo Celso, B. Aoun, A. Triolo, O. Russina:
"Liquid Structure of Dibutyl Sulfoxide"
Phys. Chem. Chem. Phys. 2016, 18 (23), 15980–15987.     (DOI 10.1039/C6CP02335E ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF,
SFac
, MSD, RDyn.
9 M. Campetella, E. Bodo, M. Montagna, S. D. Santis, L. Gontrani:
"Theoretical Study of Ionic Liquids Based on the Cholinium Cation. Ab initio Simulations of their Condensed Phases"
J. Chem. Phys. 2016, 144 (10), 104504.     (DOI 10.1063/1.4943197 ) ⭳ Bib
Uses TRAVIS for RDF,
SFac
.

— 2015 —

8 O. Russina, F. Lo Celso, A. Triolo:
"Pressure-Responsive Mesoscopic Structures in Room Temperature Ionic Liquids"
Phys. Chem. Chem. Phys. 2015, 17 (44), 29496–29500.     (DOI 10.1039/C5CP04682C ) ⭳ Bib
Uses TRAVIS for CDF,
SFac
.
7 V. Migliorati, A. Serva, G. Aquilanti, L. Olivi, S. Pascarelli, O. Mathon, P. D'Angelo:
"Combining EXAFS Spectroscopy and Molecular Dynamics Simulations to Understand the Structural and Dynamic Properties of an Imidazolium Iodide Ionic Liquid"
Phys. Chem. Chem. Phys. 2015, 17 (4), 2464–2474.     (DOI 10.1039/C4CP04406A ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF,
SFac
, Aggr.
6 O. Russina, M. Macchiagodena, B. Kirchner, A. Mariani, B. Aoun, M. Russina, R. Caminiti, A. Triolo:
"Association in Ethylammonium Nitrate–Dimethyl Sulfoxide Mixtures: First Structural and Dynamical Evidences"
J. Non-Cryst. Solids 2015, 407, 333–338.     (DOI 10.1016/j.jnoncrysol.2014.08.051 ) ⭳ Bib
Uses TRAVIS for RDF, CDF,
SFac
.
5 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
.
4 A. Mariani, O. Russina, R. Caminiti, A. Triolo:
"Structural Organization in a Methanol:Ethylammonium Nitrate (1:4) Mixture: A Joint X-Ray/Neutron Diffraction and Computational Study"
J. Mol. Liq. 2015, 212, 947–956.     (DOI 10.1016/j.molliq.2015.10.054 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF,
SFac
.
3 P. D'Angelo, A. Serva, G. Aquilanti, S. Pascarelli, V. Migliorati:
"Structural Properties and Aggregation Behavior of 1-Hexyl-3-methylimidazolium Iodide in Aqueous Solutions"
J. Phys. Chem. B 2015, 119 (45), 14515–14526.     (DOI 10.1021/acs.jpcb.5b08739 ) ⭳ Bib
Uses TRAVIS for RDF, SDF,
SFac
.

— 2014 —

2 E. Bodo, S. Mangialardo, F. Capitani, L. Gontrani, F. Leonelli, P. Postorino:
"Interaction of a Long Alkyl Chain Protic Ionic Liquid and Water"
J. Chem. Phys. 2014, 140 (20), 204503.     (DOI 10.1063/1.4876036 ) ⭳ Bib
Uses TRAVIS for RDF,
SFac
.

— 2013 —

1 M. Campetella, L. Gontrani, E. Bodo, F. Ceccacci, F. C. Marincola, R. Caminiti:
"Conformational Isomerisms and Nano-Aggregation in Substituted Alkylammonium Nitrates Ionic Liquids: An X-Ray and Computational Study of 2-Methoxyethylammonium Nitrate"
J. Chem. Phys. 2013, 138 (18), 184506.     (DOI 10.1063/1.4803799 ) ⭳ Bib
Uses TRAVIS for RDF, NI,
SFac
.


— Author List —

Only showing work with “Structure Factors / van Howe Correlations” from TRAVIS. Show all citations.

Go to Article List, go to Journal List.

115 different authors contributed to the 33 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
8(show)Russina, O.
8(show)Triolo, A.
7(show)Gontrani, L.
4(show)Bodo, E.
4(show)Campetella, M.
4(show)Mariani, A.
3(show)Caminiti, R.
3(show)Kirchner, B.
3(show)Lo Celso, F.
3(show)Macchiagodena, M.
3(show)Migliorati, V.
2(show)Aoun, B.
2(show)Aquilanti, G.
2(show)Brehm, M.
2(show)Castner, E. W.
2(show)Celso, F. L.
2(show)D'Angelo, P.
2(show)Leonelli, F.
2(show)Maginn, E. J.
2(show)Mallik, B. S.
2(show)Mancini, G.
2(show)Montagna, M.
2(show)Moosavi, M.
2(show)Pascarelli, S.
2(show)Serva, A.
2(show)Torkzadeh, M.
1(show)Aashish, T.
1(show)Ahmadi, R.
1(show)Alavianmehr, M. M.
1(show)Aparicio, S.
1(show)Barone, V.
1(show)Benassi, P.
1(show)Bonomo, M.
1(show)Busato, M.
1(show)Capitani, F.
1(show)Cardini, G.
1(show)Ceccacci, F.
1(show)Colella, A.
1(show)Dadmun, M.
1(show)Dasari, S.
1(show)Dhiman, S. B.
1(show)Doherty, B. W.
1(show)D’Angelo, P.
1(show)Ferella, F.
1(show)Fernandez, E. D.
1(show)Fernandez, R.
1(show)Gärtner, S.
1(show)Goloviznina, K.
1(show)Gomes, M. F. C.
1(show)Gong, Z.
1(show)Grimme, S.
1(show)Gurkan, B.
1(show)Gutiérrez, A.
1(show)Hansen, A.
1(show)Heroux, L.
1(show)Hollóczki, O.
1(show)Hosseini, S. M.
1(show)Idrissi, A.
1(show)Jafta, C. J.
1(show)Jedlovszky, P.
1(show)Juhasz, A.
1(show)Kalugin, O. N.
1(show)Kapoor, U.
1(show)Keeble, D. S.
1(show)Koverga, V.
1(show)Kowsari, M. H.
1(show)Lall-Ramnarine, S. I.
1(show)Lisio, V. D.
1(show)Lombardo, R.
1(show)Long, Z.
1(show)Maity, N.
1(show)Malberg, F.
1(show)Mangialardo, S.
1(show)Marincola, F. C.
1(show)Mathon, O.
1(show)Melchior, A.
1(show)Miannay, F. A.
1(show)Muzio, S. D.
1(show)Nardone, M.
1(show)Olivi, L.
1(show)Pádua, A. A. H.
1(show)Pagliai, M.
1(show)Passerini, S.
1(show)Perlt, E.
1(show)Persson, I.
1(show)Plechkova, N. V.
1(show)Poe, D.
1(show)Polok, K.
1(show)Postorino, P.
1(show)Ramondo, F.
1(show)Ray, P.
1(show)Rodriguez, C.
1(show)Russina, M.
1(show)Sadun, C.
1(show)Santis, S. D.
1(show)Scarpellini, E.
1(show)Shah, J. K.
1(show)Squire, H.
1(show)Stark, A.
1(show)Strachan, A.
1(show)Świątek, A.
1(show)Takamuku, T.
1(show)Thomas, M.
1(show)Torabi, S. M.
1(show)Tow, G. M.
1(show)Tuckerman, M. E.
1(show)Veclani, D.
1(show)Vishnu, K. G.
1(show)Weber, H.
1(show)Wishart, J. F.
1(show)Wu, B.
1(show)Yoshida, Y.
1(show)Zhang, Y.
1(show)Zhao, M.
1(show)Zmich, N.

— Journal List —

Only showing work with “Structure Factors / van Howe Correlations” from TRAVIS. Show all citations.

Go to Article List, go to Author List.

The 33 articles shown above were published in 15 different journals.

CitationsJournal Name
7(show)J. Phys. Chem. B
6(show)J. Chem. Phys.
5(show)J. Mol. Liq.
4(show)Phys. Chem. Chem. Phys.
1(show)C. R. Chim.
1(show)ChemPhysChem
1(show)Inorg. Chem.
1(show)Int. J. Quantum Chem.
1(show)J. Chem. Theory Comput.
1(show)J. Electrochem. Soc.
1(show)J. Non-Cryst. Solids
1(show)J. Phys. Chem. C
1(show)Macromolecules
1(show)Molecules
1(show)Symmetry