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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

Please see also our new tutorial on computing vibrational spectra with CP2k and TRAVIS (Oct 2018).


— Work Citing TRAVIS —

This is a list of publications which cite the original TRAVIS article from 2011. Currently, there are 405 such publications, written by 833 different authors.
384 out of these (94.81 %) actually used TRAVIS for results in the manuscript.

Only showing work with “Number Integrals / Coordination Numbers” from TRAVIS. Show all citations.

Go to Author List, go to Journal List.

42 citations match the query.  Show continuous list view.

— 2020 —

42 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, accepted.     (DOI 10.1039/C9CP06798A ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, Spec.
41 M. H. Dokoohaki, A. R. Zolghadr, A. Klein:
"Impact of the Chemical Structure on the Distribution of Neuroprotective N-Alkyl-9H-carbazoles at Octanol/Water Interfaces"
New J. Chem. 2020, 44 (4), 1211–1220.     (DOI 10.1039/C9NJ04251B ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, CDF, DProf.
40 L. G. Celia-Silva, P. B. Vilela, P. Morgado, E. F. Lucas, L. F. G. Martins, E. J. M. Filipe:
"Preaggregation of Asphaltenes in the Presence of Natural Polymers by Molecular Dynamics Simulation"
Energy Fuels 2020, 34 (2), 1581–1591.     (DOI 10.1021/acs.energyfuels.9b03703 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, SDF, Domain.

— 2019 —

39 L. M. Lawson Daku:
"Spin-State Dependence of the Structural and Vibrational Properties of Solvated Iron(II) Polypyridyl Complexes from AIMD Simulations: II. Aqueous [Fe(TPy)2]Cl2"
Phys. Chem. Chem. Phys. 2019, 21 (2), 650–661.     (DOI 10.1039/C8CP06671J ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, CDF, Spec.
38 S. Ebrahimi, M. H. Kowsari:
"Fine Probing the Effect of Replacing [PF6]− with [PF3(C2F5)3] − On the Local Structure and Nanoscale Organization of [BMIm]+ -based Ionic Liquids Using MD Simulation"
Phys. Chem. Chem. Phys. 2019, 21 (6), 3195–3210.     (DOI 10.1039/C8CP07829G ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, SDF, CDF.
37 P. Ray, R. Elfgen, B. Kirchner:
"Cation Influence on Heterocyclic Ammonium Ionic Liquids: A Molecular Dynamics Study"
Phys. Chem. Chem. Phys. 2019, 21 (8), 4472–4486.     (DOI 10.1039/C8CP07683A ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, SDF, CDF, Domain.
36 R. Stefanovic, G. B. Webber, A. J. Page:
"Polymer Solvation in Choline Chloride Deep Eutectic Solvents Modulated by the Hydrogen Bond Donor"
J. Mol. Liq. 2019, 279, 584–593.     (DOI 10.1016/j.molliq.2019.02.004 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
.
35 M. B. Vraneš, S. Papović, A. Idrissi, N. Zec, T. Panaget, J. Ajduković, S. B. Gadžurić:
"New Methylpyridinium Ionic Liquids – Influence of the Position of –CH3 Group on Physicochemical and Structural Properties"
J. Mol. Liq. 2019, 283, 208–220.     (DOI 10.1016/j.molliq.2019.03.075 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, SDF, CDF.
34 V. Alizadeh, D. Geller, F. Malberg, P. B. Sánchez, A. A. H. Pádua, B. Kirchner:
"Strong Microheterogeneity in Novel Deep Eutectic Solvents"
ChemPhysChem 2019, 20 (14), 1786–1792.     (DOI 10.1002/cphc.201900307 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, SDF, CDF, Domain.
33 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.
32 N. M. Figueiredo, I. V. Voroshylova, V. A. Koverga, E. S. C. Ferreira, M. N. D. S. Cordeiro:
"Influence of Alcohols on the Inter-Ion Interactions in Ionic Liquids: A Molecular Dynamics Study"
J. Mol. Liq. 2019, 294, 111538.     (DOI 10.1016/j.molliq.2019.111538 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, SDF.
31 T. Giovannini, R. R. Riso, M. Ambrosetti, A. Puglisi, C. Cappelli:
"Electronic Transitions for a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles: Linear and Corrected Linear Response Regimes"
J. Chem. Phys. 2019, 151 (17), 174104.     (DOI 10.1063/1.5121396 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
.
30 M. B. Vraneš, J. J. Panić, A. S. Tot, S. M. Ostojić, D. D. Četojević-Simin, N. Ž. Janković, S. B. Gadžurić:
"Synthesis and Thermophysical Characterization of New Biologically Friendly Agmatine-Based Ionic Liquids and Salts by Experimental and Computational Approach"
ACS Sustainable Chem. Eng. 2019, 7 (12), 10773–10783.     (DOI 10.1021/acssuschemeng.9b01515 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
.
29 V. A. Koverga, Y. Smortsova, F.-A. Miannay, O. N. Kalugin, T. Takamuku, P. Jedlovszky, B. A. Marekha, M. N. D. S. Cordeiro, A. Idrissi:
"Distance Angle Descriptors of the Interionic and Ion–Solvent Interactions in Imidazolium-Based Ionic Liquid Mixtures with Aprotic Solvents: A Molecular Dynamics Simulation Study"
J. Phys. Chem. B 2019, 123 (28), 6065–6075.     (DOI 10.1021/acs.jpcb.9b03838 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
.

— 2018 —

28 V. A. Koverga, O. N. Kalugin, F.-A. Miannay, Y. Smortsova, K. Goloviznina, B. A. Marekha, P. Jedlovszky, A. Idrissi:
"The Local Structure in the BMImPF6 / Acetonitrile Mixture: The Charge Distribution Effect"
Phys. Chem. Chem. Phys. 2018, 20 (34), 21890–21902.     (DOI 10.1039/C8CP03546F ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, SDF, CDF.
27 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.
26 L. M. Lawson Daku:
"Spin-State Dependence of the Structural and Vibrational Properties of Solvated Iron(II) Polypyridyl Complexes from AIMD Simulations: Aqueous [Fe(bpy)3]Cl2, a Case Study"
Phys. Chem. Chem. Phys. 2018, 20 (9), 6236–6253.     (DOI 10.1039/C7CP07862E ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, Power, Spec, NC.
25 M. Brehm, D. Sebastiani:
"Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-methylimidazolium Acetate"
J. Chem. Phys. 2018, 148 (19), 193802.     (DOI 10.1063/1.5010342 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, CDF, Aggr, Voro, Power, NC.
24 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.
23 L. Gontrani, F. Trequattrini, O. Palumbo, L. Bencivenni, A. Paolone:
"New Experimental Evidences Regarding Conformational Equilibrium in Ammonium−bis(trifluoromethanesulfonyl)imide Ionic Liquids"
ChemPhysChem 2018, 19 (20), 2776–2781.     (DOI 10.1002/cphc.201800442 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
.
22 S. A. Pylaeva, M. Brehm, D. Sebastiani:
"Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effect"
Sci. Rep. 2018, 8 (1), 13626.     (DOI 10.1038/s41598-018-31935-z ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, SDF, Aggr, MSD, RDyn.
21 S. L. Waite, H. Li, A. J. Page:
"NO2 Solvation Structure in Choline Chloride Deep Eutectic Solvents—The Role of the Hydrogen Bond Donor"
J. Phys. Chem. B 2018, 122 (15), 4336–4344.     (DOI 10.1021/acs.jpcb.8b01508 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
.
20 B. Milovanović, M. Kojić, M. Petković, M. Etinski:
"New Insight into Uracil Stacking in Water from ab initio Molecular Dynamics"
J. Chem. Theory Comput. 2018, 14 (5), 2621–2632.     (DOI 10.1021/acs.jctc.8b00139 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, CDF, Power, Spec.
19 V. Agieienko, C. Hölzl, D. Horinek, R. Buchner:
"The Interplay of Methyl-Group Distribution and Hydration Pattern of Isomeric Amphiphilic Osmolytes"
J. Phys. Chem. B 2018, 122 (22), 5972–5983.     (DOI 10.1021/acs.jpcb.8b01699 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, SDF.
18 R. Macchieraldo, L. Esser, R. Elfgen, P. Voepel, S. Zahn, B. M. Smarsly, B. Kirchner:
"Hydrophilic Ionic Liquid Mixtures of Weakly and Strongly Coordinating Anions with and without Water"
ACS Omega 2018, 3 (8), 8567–8582.     (DOI 10.1021/acsomega.8b00995 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, CDF, Aggr, Voro, Power.
17 U. Kapoor, J. K. Shah:
"Molecular Origins of the Apparent Ideal CO2 Solubilities in Binary Ionic Liquid Mixtures"
J. Phys. Chem. B 2018, 122 (42), 9763–9774.     (DOI 10.1021/acs.jpcb.8b08223 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, SDF.
16 P. Ray, A. Balducci, B. Kirchner:
"Molecular Dynamics Simulations of Lithium-Doped Ionic-Liquid Electrolytes"
J. Phys. Chem. B 2018, 122 (46), 10535–10547.     (DOI 10.1021/acs.jpcb.8b06022 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, Aggr, MSD.

— 2017 —

15 V. K. Yadav, M. L. Klein:
"Probing the Dynamics of N-Methylacetamide in Methanol via ab initio Molecular Dynamics"
Phys. Chem. Chem. Phys. 2017, 19 (20), 12868–12875.     (DOI 10.1039/C7CP00690J ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, CDF, Power, Spec.
14 S. Zahn:
"Deep Eutectic Solvents: Similia Similibus Solvuntur?"
Phys. Chem. Chem. Phys. 2017, 19 (5), 4041–4047.     (DOI 10.1039/C6CP08017K ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, SDF, Aggr.
13 V. Agieienko, D. Horinek, R. Buchner:
"Hydration and Self-Aggregation of a Neutral Cosolute from Dielectric Relaxation Spectroscopy and MD Simulations: The Case of 1,3-Dimethylurea"
Phys. Chem. Chem. Phys. 2017, 19 (1), 219–230.     (DOI 10.1039/C6CP07407C ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, SDF, Aggr.
12 A. Mariani, M. Campetella, C. Fasolato, M. Daniele, F. Capitani, L. Bencivenni, P. Postorino, S. Lupi, R. Caminiti, L. Gontrani:
"A Joint Experimental and Computational Study on Ethylammonium Nitrate-Ethylene Glycol 1:1 Mixture. Structural, Kinetic, Dynamic and Spectroscopic Properties"
J. Mol. Liq. 2017, 226, 2–8.     (DOI 10.1016/j.molliq.2016.08.043 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, SDF, Aggr.
11 G. Cametti, T. Armbruster, J. Hermann, S. Churakov:
"Crystal Structure and Phase Transition in Noelbensonite: A Multi-Methodological Study"
Phys. Chem. Miner. 2017, 44 (7), 485–496.     (DOI 10.1007/s00269-017-0876-3 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, Spec.
10 M. Campetella, M. Macchiagodena, L. Gontrani, B. Kirchner:
"Effect of Alkyl Chain Length in Protic Ionic Liquids: An AIMD Perspective"
Mol. Phys. 2017, 115 (13), 1582–1589.     (DOI 10.1080/00268976.2017.1308027 ) ⭳ Bib
Uses TRAVIS for
NI
, Aggr.
9 A. Korotkevich, D. S. Firaha, A. A. H. Pádua, B. Kirchner:
"Ab initio Molecular Dynamics Simulations of SO2 Solvation in Choline Chloride/Glycerol Deep Eutectic Solvent"
Fluid Phase Equilib. 2017, 448, 59–68.     (DOI 10.1016/j.fluid.2017.03.024 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
.
8 T. P. Pollard, T. L. Beck:
"Structure and Polarization near the Li+ Ion in Ethylene and Propylene Carbonates"
J. Chem. Phys. 2017, 147 (16), 161710.     (DOI 10.1063/1.4992788 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, CDF.
7 Z. Pouramini, A. Mohebbi, M. H. Kowsari:
"Atomistic Insights into the Thermodynamics, Structure, and Dynamics of Ionic Liquid 1-Hexyl-3-methylimidazolium Hexafluorophosphate via Molecular Dynamics Study"
J. Mol. Liq. 2017, 246, 39–47.     (DOI 10.1016/j.molliq.2017.09.043 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, SDF.
6 J. Noroozi, A. S. Paluch:
"Microscopic Structure and Solubility Predictions of Multifunctional Solids in Supercritical Carbon Dioxide: A Molecular Simulation Study"
J. Phys. Chem. B 2017, 121 (7), 1660–1674.     (DOI 10.1021/acs.jpcb.6b12390 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, SDF, CDF.
5 P. Ray, T. Vogl, A. Balducci, B. Kirchner:
"Structural Investigations on Lithium-Doped Protic and Aprotic Ionic Liquids"
J. Phys. Chem. B 2017, 121 (20), 5279–5292.     (DOI 10.1021/acs.jpcb.7b02636 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, CDF.

— 2015 —

4 E. Bodo:
"Lanthanum(III) and Lutetium(III) in Nitrate-Based Ionic Liquids: A Theoretical Study of their Coordination Shell"
J. Phys. Chem. B 2015, 119 (35), 11833–11838.     (DOI 10.1021/acs.jpcb.5b06387 ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, SDF.

— 2013 —

3 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.
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.

— 2012 —

1 M. Brüssel, M. Brehm, A. S. Pensado, F. Malberg, M. Ramzan, A. Stark, B. Kirchner:
"On the Ideality of Binary Mixtures of Ionic Liquids"
Phys. Chem. Chem. Phys. 2012, 14 (38), 13204.     (DOI 10.1039/c2cp41926b ) ⭳ Bib
Uses TRAVIS for RDF,
NI
, CDF, 3D CDF, MSD, Power.


— Author List —

Go to Article List, go to Journal List.

119 different authors contributed to the 42 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
11(show)Kirchner, B.
4(show)Brehm, M.
4(show)Gontrani, L.
4(show)Hollóczki, O.
3(show)Campetella, M.
3(show)Elfgen, R.
3(show)Idrissi, A.
3(show)Koverga, V. A.
3(show)Ray, P.
2(show)Agieienko, V.
2(show)Balducci, A.
2(show)Bencivenni, L.
2(show)Bodo, E.
2(show)Buchner, R.
2(show)Caminiti, R.
2(show)Cordeiro, M. N. D. S.
2(show)Gadžurić, S. B.
2(show)Gehrke, S.
2(show)Horinek, D.
2(show)Jedlovszky, P.
2(show)Kalugin, O. N.
2(show)Kowsari, M. H.
2(show)Lawson Daku, L. M.
2(show)Malberg, F.
2(show)Marekha, B. A.
2(show)Mariani, A.
2(show)Miannay, F.-A.
2(show)Pádua, A. A. H.
2(show)Page, A. J.
2(show)Pensado, A. S.
2(show)Sebastiani, D.
2(show)Smortsova, Y.
2(show)Vraneš, M. B.
2(show)Zahn, S.
1(show)Ajduković, J.
1(show)Alizadeh, V.
1(show)Ambrosetti, M.
1(show)Armbruster, T.
1(show)Beck, T. L.
1(show)Blasius, J.
1(show)Bonomo, M.
1(show)Brüssel, M.
1(show)Cametti, G.
1(show)Capitani, F.
1(show)Cappelli, C.
1(show)Ceccacci, F.
1(show)Celia-Silva, L. G.
1(show)Četojević-Simin, D. D.
1(show)Churakov, S.
1(show)Clark, R.
1(show)Daniele, M.
1(show)Dokoohaki, M. H.
1(show)Ebrahimi, S.
1(show)Esser, L.
1(show)Etinski, M.
1(show)Fasolato, C.
1(show)Ferreira, E. S. C.
1(show)Geller, D.
1(show)Goloviznina, K.
1(show)Hermann, J.
1(show)Hölzl, C.
1(show)Janković, N. Ž.
1(show)Filipe, E. J. M.
1(show)Firaha, D. S.
1(show)Giovannini, T.
1(show)Figueiredo, N. M.
1(show)Kapoor, U.
1(show)Klein, A.
1(show)Klein, M. L.
1(show)Kojić, M.
1(show)Korotkevich, A.
1(show)Li, H.
1(show)Lucas, E. F.
1(show)Lupi, S.
1(show)Luzar, A.
1(show)Macchiagodena, M.
1(show)Macchieraldo, R.
1(show)Marincola, F. C.
1(show)Martins, L. F. G.
1(show)Milovanović, B.
1(show)Mohebbi, A.
1(show)Morgado, P.
1(show)Noroozi, J.
1(show)Ostojić, S. M.
1(show)Paluch, A. S.
1(show)Palumbo, O.
1(show)Panaget, T.
1(show)Panić, J. J.
1(show)Paolone, A.
1(show)Papović, S.
1(show)Passerini, S.
1(show)Petković, M.
1(show)Pollard, T. P.
1(show)Postorino, P.
1(show)Pouramini, Z.
1(show)Puglisi, A.
1(show)Pylaeva, S. A.
1(show)Ramzan, M.
1(show)Riso, R. R.
1(show)Sánchez, P. B.
1(show)Shah, J. K.
1(show)Smarsly, B. M.
1(show)Stark, A.
1(show)Stefanovic, R.
1(show)Takamuku, T.
1(show)Tot, A. S.
1(show)Trequattrini, F.
1(show)Vilela, P. B.
1(show)Voepel, P.
1(show)Vogl, T.
1(show)von Domaros, M.
1(show)Voroshylova, I. V.
1(show)Waite, S. L.
1(show)Webber, G. B.
1(show)Weber, H.
1(show)Welton, T.
1(show)Yadav, V. K.
1(show)Zec, N.
1(show)Zolghadr, A. R.

— Journal List —

Go to Article List, go to Author List.

The 42 articles shown above were published in 17 different journals.

CitationsJournal Name
10(show)Phys. Chem. Chem. Phys.
8(show)J. Phys. Chem. B
5(show)J. Chem. Phys.
5(show)J. Mol. Liq.
2(show)ChemPhysChem
1(show)ACS Omega
1(show)ACS Sustainable Chem. Eng.
1(show)Chem. Eur. J
1(show)Energy Fuels
1(show)Faraday Discuss.
1(show)Fluid Phase Equilib.
1(show)J. Chem. Theory Comput.
1(show)Mol. Phys.
1(show)New J. Chem.
1(show)Phys. Chem. Miner.
1(show)Sci. Rep.
1(show)Symmetry

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TRAVIS ORCA MD Spectroscopy bqb Format