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).

— Work Citing TRAVIS —

Only showing work with “Number Integrals / Coordination Numbers” from TRAVIS. 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 (634)

... RDFs (g(r), Radial Distribution Functions) (263)

... Number Integrals / Coordination Numbers (72)

... SDFs (Spatial Distribution Functions) (313)

... CDFs (Combined Distribution Functions) (169)

... 3D CDFs (3)

... Structure Factors / van Howe Correlations (43)

... Density Profiles (19)

... Aggregate Lifetimes (H Bonds, ...), Reactive Flux (67)

... MSDs (Mean Square Displacements), Diffusion Coefficients (49)

... Vector Reorientation Dynamics / Rotational Relaxation Times (11)

... Voronoi Statistics / Surface Coverage / Visualization (18)

... Voronoi-based Domain Analysis (29)

... Power Spectra / Vibrational Density of States (58)

... Vibrational Spectra (IR, Raman, VCD, ROA) (66)

... Bulk Phase Normal Modes (7)

... Order Parameters (3)

... Sankey Diagrams / Hydrogen Bond Topology (5)

... Connection Matrix (3)

72 citations match the query. Show continuous list view.

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— 2022 —

72	X. Liu, A. Mariani, M. Zarrabeitia, M. E. D. Pietro, X. Dong, G. A. Elia, A. Mele, S. Passerini: "Effect of Organic Cations in Locally Concentrated Ionic Liquid Electrolytes on the Electrochemical Performance of Lithium Metal Batteries" Energy Storage Materials 2022, 44, 370–378. (DOI 10.1016/j.ensm.2021.10.034 ) ⭳ Bib Uses TRAVIS for RDF, NI .
71	S. Gómez, N. Rojas-Valencia, T. Giovannini, A. Restrepo, C. Cappelli: "Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution As Revealed by Resonance Raman" Molecules 2022, 27 (2), 442. (DOI 10.3390/molecules27020442 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF.
70	S. Gómez, F. Egidi, A. Puglisi, T. Giovannini, B. Rossi, C. Cappelli: "Unlocking the Power of Resonance Raman Spectroscopy: The Case of Amides in Aqueous Solution" J. Mol. Liq. 2022, 346, 117841. (DOI 10.1016/j.molliq.2021.117841 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF.
69	A. Biswas, B. S. Mallik: "Vibrational Spectral Dynamics and Ion-Probe Interactions of the Hydrogen-Bonded Liquids in 1-Ethyl-3-Methylimidazolium Bis(trifluoromethylsulfonyl)imide" Chem. Phys. 2022, 62, 111519. (DOI 10.1016/j.chemphys.2022.111519 ) ⭳ Bib Uses TRAVIS for RDF, NI , CDF.
68	K. Silva, L. A. Silva, A. M. Pereira, L. C. Bastos, J. C. G. Correia, A. Piçarra, L. Bicalho, N. Lima, I. V. Filippova, L. O. Filippov: "Comparison between Etheramine and Amidoamine (N-[3-(Dimethylamino)propyl]dodecanamide) Collectors: Adsorption Mechanisms on Quartz and Hematite Unveiled by Molecular Simulations" Miner. Eng. 2022, 180, 107470. (DOI 10.1016/j.mineng.2022.107470 ) ⭳ Bib Uses TRAVIS for RDF, NI , DProf.
67	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.
66	S. Spittle, D. Poe, B. Doherty, C. Kolodziej, L. Heroux, M. A. Haque, H. Squire, T. Cosby, Y. Zhang, C. Fraenza, S. Bhattacharyya, M. Tyagi, J. Peng, R. A. Elgammal, T. Zawodzinski, M. Tuckerman, S. Greenbaum, B. Gurkan, C. Burda, M. Dadmun, E. J. Maginn, J. Sangoro: "Evolution of Microscopic Heterogeneity and Dynamics in Choline Chloride-Based Deep Eutectic Solvents" Nat. Commun. 2022, 13, 219. (DOI 10.1038/s41467-021-27842-z ) ⭳ Bib Uses TRAVIS for RDF, NI , CDF, Aggr, MSD.
65	Z. Ge, H. Cheng, G. Zhang, L. Wang, Z. Qi: "Mechanism of Extractive Separation of Light Cycle Oil Using a Deep Eutectic Solvent Composed of Tetrabutylphosphonium Bromide and Levulinic Acid" Energy Fuels 2022, 36 (4), 1854–1862. (DOI 10.1021/acs.energyfuels.1c03856 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF, DProf.
64	M. Nyepetsi, F. Mbaiwa, O. A. Oyetunji, N. H. de Leeuw: "Understanding the Interactions between Triolein and Cosolvent Binary Mixtures Using Molecular Dynamics Simulations" ACS Omega 2022, 7 (12), 10212–10224. (DOI 10.1021/acsomega.1c06762 ) ⭳ Bib Uses TRAVIS for RDF, NI , DProf.

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— 2021 —

63	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.
62	I. Hassan, F. Ferraro, P. Imhof: "Effect of the Hydration Shell on the Carbonyl Vibration in the Ala-Leu-Ala-Leu Peptide" Molecules 2021, 26 (8), 2148. (DOI 10.3390/molecules26082148 ) ⭳ Bib Uses TRAVIS for RDF, NI , CDF, Power, Spec.
61	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 .
60	V. Alizadeh, B. Kirchner: "Molecular Level Insight into the Solvation of Cellulose in Deep Eutectic Solvents" J. Chem. Phys. 2021, 155 (8), 84501. (DOI 10.1063/5.0058333 ) ⭳ Bib Uses TRAVIS for RDF, NI , MSD, Voro, Sankey.
59	M. V. Velarde-Salcedo, J. Sánchez-Badillo, M. Gallo, J. López-Lemus: "Excess Chemical Potential of Thiophene in [C4MIm] [BF4, Cl, Br, CH3COO] Ionic Liquids, Determined by Molecular Simulations" RSC Adv. 2021, 11 (47), 29394–29406. (DOI 10.1039/D1RA04615B ) ⭳ Bib Uses TRAVIS for RDF, NI , CDF.
58	T. C. Lourenço, M. Ebadi, M. Panzer, D. Brandell, L. Costa: "A Molecular Dynamics Study of a Fully Zwitterionic Copolymer/Ionic Liquid-Based Electrolyte: Li+ Transport Mechanisms and Ionic Interactions" J. Comput. Chem. 2021, 42 (23), 1689–1703. (DOI 10.1002/jcc.26706 ) ⭳ Bib Uses TRAVIS for RDF, NI , MSD.
57	T. C. Lourenço, L. G. Dias, J. L. F. D. Silva: "Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries" ACS Appl. Energy Mater. 2021, 4 (5), 4444–4458. (DOI 10.1021/acsaem.1c00059 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF, MSD.
56	T. Méndez-Morales, Z. Li, M. Salanne: "Computational Screening of the Physical Properties of Water-In-Salt Electrolytes" Batter. Supercaps 2021, 4 (4), 646–652. (DOI 10.1002/batt.202000237 ) ⭳ Bib Uses TRAVIS for RDF, NI , MSD, Domain.
55	L. Esser, R. Macchieraldo, R. Elfgen, M. Sieland, B. M. Smarsly, B. Kirchner: "TiCl4 Dissolved in Ionic Liquid Mixtures from ab initio Molecular Dynamics Simulations" Molecules 2021, 26 (1), 79. (DOI 10.3390/molecules26010079 ) ⭳ Bib Uses TRAVIS for RDF, NI , Aggr, MSD, Voro, Domain, Power.
54	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.
53	V. Alizadeh, L. Esser, B. Kirchner: "How Is CO2 Absorbed into a Deep Eutectic Solvent?" J. Chem. Phys. 2021, 154 (9), 94503. (DOI 10.1063/5.0038093 ) ⭳ Bib Uses TRAVIS for RDF, NI , CDF, Voro.
52	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.

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— 2020 —

51	L. M. L. Daku: "Spin-State Dependence of the Structural and Vibrational Properties of Solvated Iron(II) Polypyridyl Complexes from Aimd Simulations: III. [Fe(TPEn)]Cl2 in Acetonitrile" RSC Adv. 2020, 10 (71), 43343–43357. (DOI 10.1039/D0RA09499D ) ⭳ Bib Uses TRAVIS for RDF, NI , CDF, Spec.
50	O. Shayestehpour, S. Zahn: "Molecular Features of Reline and Homologous Deep Eutectic Solvents Contributing to Nonideal Mixing Behavior" J. Phys. Chem. B 2020, 124 (35), 7586–7597. (DOI 10.1021/acs.jpcb.0c03091 ) ⭳ Bib Uses TRAVIS for RDF, NI .
49	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.
48	F. Chen, L. Zhang, Z. Liu, G. Yu: "Cluster Formation and its Role in the Elimination of Azeotrope of the Acetone–Methanol Mixture by Ionic Liquids" Ind. Eng. Chem. Res. 2020, 59 (29), 13271–13282. (DOI 10.1021/acs.iecr.0c01292 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF, CDF.
47	S. F. Ayatollahi, M. Bahrami, M. H. Ghatee, T. Ghaed-Sharaf: "Simulating the Effect of Anion on Spreading of Nanodroplet and the Monolayer Behavior of Quaternary Ammonium-Based Ionic Liquids on Li(100) and Li(110) Metal Facets" Ind. Eng. Chem. Res. 2020, 59 (37), 16258–16272. (DOI 10.1021/acs.iecr.0c02442 ) ⭳ Bib Uses TRAVIS for RDF, NI , MSD.
46	T. D. N. Reddy, B. S. Mallik: "Connecting Correlated and Uncorrelated Transport to Dynamics of Ionic Interactions in Cyclic Ammonium-Based Ionic Liquids" J. Phys. Chem. B 2020, 124 (31), 6813–6824. (DOI 10.1021/acs.jpcb.0c00577 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF, Aggr, MSD.
45	V. Alizadeh, F. Malberg, A. A. H. Pádua, B. Kirchner: "Are there Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from ab initio Molecular Dynamics" J. Phys. Chem. B 2020, 124 (34), 7433–7443. (DOI 10.1021/acs.jpcb.0c04844 ) ⭳ Bib Uses TRAVIS for RDF, NI , CDF.
44	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.
43	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.
42	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.
41	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.

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— 2019 —

40	D. S. Dudariev, K. O. Logacheva, Y. V. Kolesnik, O. N. Kalugin: "Interparticle interactions and dynamics in BmimBF4 and LiBF4 solutions in propylene carbonate: MD simulation" V. N. Karazin Kharkiv National University Bulletin. Chemical Series 2019, 33, 54–64. (DOI 10.26565/2220-637X-2019-33-04 ) ⭳ Bib Uses TRAVIS for RDF, NI .
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 .

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— 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.

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— 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.

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2020
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2022
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— 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.

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— 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.

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— 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.

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— Author List —

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

Go to Article List, go to Journal List.

223 different authors contributed to the 72 articles shown above.

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Citations ↓ A–Z		Author Name ↓ A–Z
15	(show)	Kirchner, B.
5	(show)	Brehm, M.
4	(show)	Alizadeh, V.
4	(show)	Aparicio, S.
4	(show)	Elfgen, R.
4	(show)	Gontrani, L.
4	(show)	Hollóczki, O.
3	(show)	Atilhan, M.
3	(show)	Campetella, M.
3	(show)	Cappelli, C.
3	(show)	Esser, L.
3	(show)	Idrissi, A.
3	(show)	Giovannini, T.
3	(show)	Kalugin, O. N.
3	(show)	Koverga, V. A.
3	(show)	Malberg, F.
3	(show)	Mariani, A.
3	(show)	Pádua, A. A. H.
3	(show)	Ray, P.
3	(show)	Rozas, S.
3	(show)	Zahn, S.
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)	Celso, F. L.
2	(show)	Cordeiro, M. N. D. S.
2	(show)	Gadžurić, S. B.
2	(show)	Gehrke, S.
2	(show)	Gómez, S.
2	(show)	Horinek, D.
2	(show)	Jedlovszky, P.
2	(show)	Kowsari, M. H.
2	(show)	Lawson Daku, L. M.
2	(show)	Lourenço, T. C.
2	(show)	Macchieraldo, R.
2	(show)	Mallik, B. S.
2	(show)	Marekha, B. A.
2	(show)	Miannay, F.-A.
2	(show)	Page, A. J.
2	(show)	Passerini, S.
2	(show)	Pensado, A. S.
2	(show)	Puglisi, A.
2	(show)	Russina, O.
2	(show)	Sebastiani, D.
2	(show)	Smarsly, B. M.
2	(show)	Smortsova, Y.
2	(show)	Triolo, A.
2	(show)	Vraneš, M. B.
1	(show)	Ajduković, J.
1	(show)	Alomari, N.
1	(show)	Ambrosetti, M.
1	(show)	Armbruster, T.
1	(show)	Ayatollahi, S. F.
1	(show)	Bahrami, M.
1	(show)	Bastos, L. C.
1	(show)	Beck, T. L.
1	(show)	Bhattacharyya, S.
1	(show)	Bicalho, L.
1	(show)	Biswas, A.
1	(show)	Blasius, J.
1	(show)	Bol, A.
1	(show)	Bonomo, M.
1	(show)	Brandell, D.
1	(show)	Brüssel, M.
1	(show)	Burda, C.
1	(show)	Cametti, G.
1	(show)	Capitani, F.
1	(show)	Caro, M. N.
1	(show)	Ceccacci, F.
1	(show)	Celia-Silva, L. G.
1	(show)	Četojević-Simin, D. D.
1	(show)	Chen, F.
1	(show)	Cheng, H.
1	(show)	Churakov, S.
1	(show)	Clark, R.
1	(show)	Correia, J. C. G.
1	(show)	Cosby, T.
1	(show)	Costa, L.
1	(show)	Dadmun, M.
1	(show)	Daku, L. M. L.
1	(show)	Daniele, M.
1	(show)	de Leeuw, N. H.
1	(show)	Dias, L. G.
1	(show)	Doherty, B.
1	(show)	Dokoohaki, M. H.
1	(show)	Dong, X.
1	(show)	Dudariev, D. S.
1	(show)	Ebadi, M.
1	(show)	Ebrahimi, S.
1	(show)	Egidi, F.
1	(show)	Elgammal, R. A.
1	(show)	Elia, G. A.
1	(show)	Etinski, M.
1	(show)	Fasolato, C.
1	(show)	Ferraro, F.
1	(show)	Ferreira, E. S. C.
1	(show)	Fraenza, C.
1	(show)	Gallo, M.
1	(show)	Gärtner, S.
1	(show)	Ge, Z.
1	(show)	Geller, D.
1	(show)	Goloviznina, K.
1	(show)	Greenbaum, S.
1	(show)	Gurkan, B.
1	(show)	Haque, M. A.
1	(show)	Hassan, I.
1	(show)	Hermann, J.
1	(show)	Heroux, L.
1	(show)	Hölzl, C.
1	(show)	Imhof, P.
1	(show)	Janković, N. Ž.
1	(show)	Filipe, E. J. M.
1	(show)	Filippov, L. O.
1	(show)	Filippova, I. V.
1	(show)	Firaha, D. S.
1	(show)	Ghaed-Sharaf, T.
1	(show)	Ghatee, M. H.
1	(show)	Figueiredo, N. M.
1	(show)	Kapoor, U.
1	(show)	Keeble, D. S.
1	(show)	Klein, A.
1	(show)	Klein, M. L.
1	(show)	Kojić, M.
1	(show)	Kolesnik, Y. V.
1	(show)	Kolodziej, C.
1	(show)	Korotkevich, A.
1	(show)	Leonelli, F.
1	(show)	Li, H.
1	(show)	Li, Z.
1	(show)	Lima, N.
1	(show)	Lisio, V. D.
1	(show)	Liu, X.
1	(show)	Liu, Z.
1	(show)	Logacheva, K. O.
1	(show)	López-Lemus, J.
1	(show)	Lucas, E. F.
1	(show)	Lupi, S.
1	(show)	Luzar, A.
1	(show)	Macchiagodena, M.
1	(show)	Maginn, E. J.
1	(show)	Marincola, F. C.
1	(show)	Maritsa, L.
1	(show)	Martins, L. F. G.
1	(show)	Mbaiwa, F.
1	(show)	Mele, A.
1	(show)	Méndez-Morales, T.
1	(show)	Milovanović, B.
1	(show)	Mohebbi, A.
1	(show)	Moosavi, M.
1	(show)	Morgado, P.
1	(show)	Noroozi, J.
1	(show)	Nyepetsi, M.
1	(show)	Ostojić, S. M.
1	(show)	Oyetunji, O. A.
1	(show)	Paluch, A. S.
1	(show)	Palumbo, O.
1	(show)	Panaget, T.
1	(show)	Panić, J. J.
1	(show)	Panzer, M.
1	(show)	Paolone, A.
1	(show)	Papović, S.
1	(show)	Peng, J.
1	(show)	Pereira, A. M.
1	(show)	Petković, M.
1	(show)	Piçarra, A.
1	(show)	Pietro, M. E. D.
1	(show)	Plechkova, N. V.
1	(show)	Poe, D.
1	(show)	Pollard, T. P.
1	(show)	Postorino, P.
1	(show)	Pouramini, Z.
1	(show)	Pylaeva, S. A.
1	(show)	Qi, Z.
1	(show)	Ramzan, M.
1	(show)	Reddy, T. D. N.
1	(show)	Restrepo, A.
1	(show)	Riso, R. R.
1	(show)	Rojas-Valencia, N.
1	(show)	Rossi, B.
1	(show)	Salanne, M.
1	(show)	Sánchez-Badillo, J.
1	(show)	Sánchez, P. B.
1	(show)	Sangoro, J.
1	(show)	Shah, J. K.
1	(show)	Shayestehpour, O.
1	(show)	Sieland, M.
1	(show)	Silva, J. L. F. D.
1	(show)	Silva, K.
1	(show)	Silva, L. A.
1	(show)	Spittle, S.
1	(show)	Squire, H.
1	(show)	Stark, A.
1	(show)	Stefanovic, R.
1	(show)	Takamuku, T.
1	(show)	Torkzadeh, M.
1	(show)	Tot, A. S.
1	(show)	Trenzado, J. L.
1	(show)	Trequattrini, F.
1	(show)	Tuckerman, M.
1	(show)	Tyagi, M.
1	(show)	Velarde-Salcedo, M. V.
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)	Wang, L.
1	(show)	Webber, G. B.
1	(show)	Weber, H.
1	(show)	Welton, T.
1	(show)	Yadav, V. K.
1	(show)	Yu, G.
1	(show)	Zarrabeitia, M.
1	(show)	Zawodzinski, T.
1	(show)	Zec, N.
1	(show)	Zhang, G.
1	(show)	Zhang, L.
1	(show)	Zhang, Y.
1	(show)	Zolghadr, A. R.

— Journal List —

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

Go to Article List, go to Author List.

The 72 articles shown above were published in 28 different journals.

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Citations		Journal Name
12	(show)	J. Mol. Liq.
11	(show)	J. Phys. Chem. B
10	(show)	Phys. Chem. Chem. Phys.
8	(show)	J. Chem. Phys.
3	(show)	Molecules
2	(show)	ACS Omega
2	(show)	ChemPhysChem
2	(show)	Energy Fuels
2	(show)	Ind. Eng. Chem. Res.
2	(show)	RSC Adv.
1	(show)	ACS Appl. Energy Mater.
1	(show)	ACS Sustainable Chem. Eng.
1	(show)	Batter. Supercaps
1	(show)	Chem. Eur. J
1	(show)	Chem. Phys.
1	(show)	Energy Storage Materials
1	(show)	Faraday Discuss.
1	(show)	Fluid Phase Equilib.
1	(show)	J. Chem. Theory Comput.
1	(show)	J. Comput. Chem.
1	(show)	Miner. Eng.
1	(show)	Mol. Phys.
1	(show)	Nat. Commun.
1	(show)	New J. Chem.
1	(show)	Phys. Chem. Miner.
1	(show)	Sci. Rep.
1	(show)	Symmetry
1	(show)	V. N. Karazin Kharkiv National University Bulletin. Chemical Series