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 “CDFs (Combined Distribution Functions)” 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)

169 citations match the query. Show continuous list view.

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— 2022 —

169	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.
168	A. Triolo, A. Paolone, A. Sarra, F. Trequattrini, O. Palumbo, G. BattistaAppetecchi, F. L. Celso, P. Chater, O. Russina: "Structure and Vibrational Features of the Protic Ionic Liquid 1,8-Diazabicyclo[5.4.0]-undec-7-ene-8-ium Bis(trifluoromethanesulfonyl)amide, [DBUH][TFSI]" J. Mol. Liq. 2022, 347, 117981. (DOI 10.1016/j.molliq.2021.117981 ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF .
167	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 .
166	Y. Sabahi, M. Razmkhah, F. Moosavi: "Molecular Dynamics Study of SO2 Gas Adsorption in Two Y Zeolites: Effects of External Fields" Mater. Today Commun. 2022, 30, 103045. (DOI 10.1016/j.mtcomm.2021.103045 ) ⭳ Bib Uses TRAVIS for RDF, CDF .
165	T. Ghaed-Sharaf, A. Omidvar: "Exploring the Permeability of Covid-19 Drugs within the Cellular Membrane: A Molecular Dynamics Simulation Study" Phys. Chem. Chem. Phys. 2022, 24 (10), 6215–6224. (DOI 10.1039/D1CP05550J ) ⭳ Bib Uses TRAVIS for RDF, CDF , DProf, MSD.
164	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.
163	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.
162	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 .

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— 2021 —

161	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 .
160	P. D. Mitev, W. J. Briels, K. Hermansson: "Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO2" J. Phys. Chem. B 2021, 125 (51), 13886–13895. (DOI 10.1021/acs.jpcb.1c06123 ) ⭳ Bib Uses TRAVIS for RDF, CDF , Power.
159	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.
158	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 .
157	Z. Sheybani, M. H. Dokoohaki, M. Negahdaripour, M. Dehdashti, H. Zolghadr, M. Moghadami, S. M. Masoompour, A. R. Zolghadr: "The Interactions of Folate with the Enzyme Furin: A Computational Study" RSC Adv. 2021, 11 (38), 23815–23824. (DOI 10.1039/D1RA03299B ) ⭳ Bib Uses TRAVIS for CDF .
156	R. Mirzaee, A. Soltanabadi, S. Ranjbar, Z. Fakhri: "The Role of Hydrogen Bonds in Thermodynamic and Structural Properties in Binary Mixtures of Morpholine + 2-Methylcyclohexanol: A Combined Experimental and Computational Study" Struct. Chem. 2021, 32, 2319–2332. (DOI 10.1007/s11224-021-01808-9 ) ⭳ Bib Uses TRAVIS for RDF, CDF .
155	S. Gehrke, P. Ray, T. Stettner, A. Balducci, B. Kirchner: "Water in Protic Ionic Liquid Electrolytes: From Solvent Separated Ion Pairs to Water Clusters" ChemSusChem 2021, 14 (16), 3315–3324. (DOI 10.1002/cssc.202100660 ) ⭳ Bib Uses TRAVIS for RDF, CDF , Aggr, MSD, RDyn, Domain.
154	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 .
153	P. R. Batista, T. C. Penna, L. C. Ducati, T. C. Correra: "p-Aminobenzoic Acid Protonation Dynamics in an Evaporating Droplet by ab initio Molecular Dynamics" Phys. Chem. Chem. Phys. 2021, 23 (35), 19659–19672. (DOI 10.1039/D1CP01495A ) ⭳ Bib Uses TRAVIS for CDF .
152	R. Prabakaran, P. Rawat, N. Yasuo, M. Sekijima, S. Kumar, M. M. Gromiha: "Effect of Charged Mutation on Aggregation of a Pentapeptide: Insights from Molecular Dynamics Simulations" Proteins: Struct., Funct., Bioinf. 2021, 90 (2), 405–417. (DOI 10.1002/prot.26230 ) ⭳ Bib Uses TRAVIS for CDF .
151	L. Dan, K. Zhang, Z. Huang, F. Wang, Q. Wang, J. Li: "Molecular-Level Evaluation of Ionic Transport under External Electric Fields in Biological Dielectric Liquids" J. Mol. Liq. 2021, 340, 116883. (DOI 10.1016/j.molliq.2021.116883 ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF .
150	A. Priyadarsini, B. S. Mallik: "Insignificant Effect of Temperature on the Structure and Angular Jumps of Water near a Hydrophobic Cation" ACS Omega 2021, 6 (12), 8356–8364. (DOI 10.1021/acsomega.1c00091 ) ⭳ Bib Uses TRAVIS for CDF .
149	S. Shirazi-Fard, F. Mohammadpour, A. R. Zolghadr, A. Klein: "Encapsulation and Release of Doxorubicin from TiO2 Nanotubes: Experiment, Density Functional Theory Calculations, and Molecular Dynamics Simulation" J. Phys. Chem. B 2021, 125 (21), 5549–5558. (DOI 10.1021/acs.jpcb.1c02648 ) ⭳ Bib Uses TRAVIS for CDF .
148	A. Biswas, B. S. Mallik: "Dynamics of Ionic Liquid through Intrinsic Vibrational Probes Using the Dispersion-Corrected DFT Functionals" J. Phys. Chem. B 2021, 125 (25), 6994–7008. (DOI 10.1021/acs.jpcb.1c04960 ) ⭳ Bib Uses TRAVIS for CDF .
147	B. Kirchner, J. Blasius, L. Esser, W. Reckien: "Predicting Vibrational Spectroscopy for Flexible Molecules and Molecules with Non-Idle Environments" Adv. Theory Simul. 2021, 4 (4), 2000223. (DOI 10.1002/adts.202000223 ) ⭳ Bib Uses TRAVIS for CDF , Spec.
146	E. Roos, M. Brehm: "A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc]/Water Mixtures" Phys. Chem. Chem. Phys. 2021, 23 (2), 1242–1253. (DOI 10.1039/D0CP04537C ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF , Aggr, MSD.
145	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.
144	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.
143	S. Shokri, R. Sadeghi, S. Ebrahimi: "A Theoretical Study for Isopiestic Equilibrium Mixtures of Ionic Liquid 1 + Ionic Liquid 2 + Water Systems" J. Mol. Liq. 2021, 328, 115280. (DOI 10.1016/j.molliq.2021.115280 ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF .
142	S. Biswas, B. M. Wong: "Ab initio Metadynamics Calculations Reveal Complex Interfacial Effects in Acetic Acid Deprotonation Dynamics" J. Mol. Liq. 2021, 330, 115624. (DOI 10.1016/j.molliq.2021.115624 ) ⭳ Bib Uses TRAVIS for RDF, CDF , Aggr.
141	A. E. Eisenhart, T. L. Beck: "Quantum Simulations of Hydrogen Bonding Effects in Glycerol Carbonate Electrolyte Solutions" J. Phys. Chem. B 2021, 125 (8), 2157–2166. (DOI 10.1021/acs.jpcb.0c10942 ) ⭳ Bib Uses TRAVIS for RDF, CDF .
140	T. R. Kartha, B. S. Mallik: "Structure and Transport of Solvent Ligated Octahedral Mg-Ion in an Aqueous Battery Electrolyte" J. Chem. Eng. Data 2021, 66 (3), 1543–1554. (DOI 10.1021/acs.jced.1c00046 ) ⭳ Bib Uses TRAVIS for CDF .
139	M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E. T. J. Nibbering: "Switching between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction between 7-Hydroxyquinoline and Formate" J. Phys. Chem. A 2021, 125 (9), 1845–1859. (DOI 10.1021/acs.jpca.0c10191 ) ⭳ Bib Uses TRAVIS for SDF, CDF .
138	Ü. Taştan, P. Seeber, S. Kupfer, D. Ziegenbalg: "Photochlorination of Toluene – The thin Line between Intensification and Selectivity. Part 2: Selectivity" React. Chem. Eng. 2021, 6, 90–99. (DOI 10.1039/D0RE00366B ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF .

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— 2020 —

137	A. Biswas, B. S. Mallik: "Conformational Dynamics of Aqueous Hydrogen Peroxide from First Principles Molecular Dynamics Simulations" Phys. Chem. Chem. Phys. 2020, 22, 28286–28296. (DOI 10.1039/D0CP05451H ) ⭳ Bib Uses TRAVIS for SDF, CDF .
136	O. V. M. Bueno, J. J. Benítez, M. A. San-Miguel: "Elucidating Esterification Reaction during Deposition of Cutin Monomers from Classical Molecular Dynamics Simulations" J. Mol. Model. 2020, 26 (10), 280. (DOI 10.1007/s00894-020-04544-9 ) ⭳ Bib Uses TRAVIS for RDF, CDF , DProf.
135	C. Peschel, C. Dreßler, D. Sebastiani: "Ab-initio Study of Hydrogen Bond Networks in 1,2,3-Triazole Phases" Molecules 2020, 25 (23), 5722. (DOI 10.3390/molecules25235722 ) ⭳ Bib Uses TRAVIS for CDF .
134	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.
133	M. H. Dokoohaki, A. R. Zolghadr, M. H. Ghatee, A. Klein: "Aqueous Solutions of Binary Ionic Liquids: Insight into Structure, Dynamics, and Interface Properties by Molecular Dynamics Simulations and DFT Methods" Phys. Chem. Chem. Phys. 2020, 22 (47), 27882–27895. (DOI 10.1039/D0CP04303F ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF , DProf.
132	J. Hunold, J. Eisermann, M. Brehm, D. Hinderberger: "Characterization of Aqueous Lower-Polarity Solvation Shells around Amphiphilic 2,2,6,6-Tetramethylpiperidine-1-oxyl Radicals in Water" J. Phys. Chem. B 2020, 124 (39), 8601–8609. (DOI 10.1021/acs.jpcb.0c04863 ) ⭳ Bib Uses TRAVIS for SDF, CDF .
131	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.
130	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.
129	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.
128	J. Han, M. Zarrabeitia, A. Mariani, Z. Jusys, M. Hekmatfar, H. Zhang, D. Geiger, U. Kaiser, R. J. Behm, A. Varzi, S. Passerini: "Halide-Free Water-in-Salt Electrolytes for Stable Aqueous Sodium-Ion Batteries" Nano Energy 2020, 77, 105176. (DOI 10.1016/j.nanoen.2020.105176 ) ⭳ Bib Uses TRAVIS for SDF, CDF .
127	N. Kumar, P. K. Naik, T. Banerjee: "Molecular Modeling Insights in the Extraction of Benzene from Hydrocarbon Stream Using Deep Eutectic Solvent" J. Mol. Liq. 2020, 317, 113909. (DOI 10.1016/j.molliq.2020.113909 ) ⭳ Bib Uses TRAVIS for SDF, CDF .
126	S. Borah: "Hydration Properties of HnPO4n−3 (n = 0−3) from ab initio Molecular Dynamics Simulations" J. Phys. Chem. B 2020, 124 (26), 5454–5464. (DOI 10.1021/acs.jpcb.0c01769 ) ⭳ Bib Uses TRAVIS for SDF, CDF .
125	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 .
124	A. Priyadarsini, S. Dasari, B. S. Mallik: "Thermophysical Properties and Angular Jump Dynamics of Water: A Comparative DFT and DFT-Dispersion-Based Molecular Dynamics Study" J. Phys. Chem. A 2020, 124 (29), 6039–6049. (DOI 10.1021/acs.jpca.0c02909 ) ⭳ Bib Uses TRAVIS for RDF, CDF .
123	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.
122	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 .
121	N. Paul, P. K. Naik, B. D. Ribeiro, P. S. G. Pattader, I. M. Marrucho, T. Banerjee: "Molecular Dynamics Insights and Water Stability of Hydrophobic Deep Eutectic Solvents Aided Extraction of Nitenpyram from an Aqueous Environment" J. Phys. Chem. B 2020, 124 (34), 7405–7420. (DOI 10.1021/acs.jpcb.0c03647 ) ⭳ Bib Uses TRAVIS for SDF, CDF .
120	D. Yalcin, I. D. Welsh, E. L. Matthewman, S. P. Jun, M. Mckeever-Willis, I. Gritcan, T. L. Greaves, C. C. Weber: "Structural Investigations of Molecular Solutes within Nanostructured Ionic Liquids" Phys. Chem. Chem. Phys. 2020, 22 (20), 11593–11608. (DOI 10.1039/D0CP00783H ) ⭳ Bib Uses TRAVIS for RDF, CDF , Spec.
119	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 ) ⭳ Bib Uses TRAVIS for CDF , Aggr, MSD, Domain, Power, Spec, NC, Order, Sankey, CMat.
118	F. Khorrami, M. H. Kowsari: "Tracing Local Nanostructure of the Aqueous Solutions of the Biocompatible [Cho][Gly] Ionic Liquid: Importance of Hydrogen Bond Attraction between Like-Charged Ions" J. Phys. Chem. B 2020, 124 (18), 3770–3783. (DOI 10.1021/acs.jpcb.0c01796 ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF , Spec.
117	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 .
116	C. Dreßler, D. Sebastiani: "Effect of Anion Reorientation on Proton Mobility in the Solid Acids Family CsHyXO4 (X = S, P, Se, y = 1, 2) from ab initio Molecular Dynamics Simulations" Phys. Chem. Chem. Phys. 2020, 22, 10738–10752. (DOI 10.1039/C9CP06473G ) ⭳ Bib Uses TRAVIS for RDF, CDF , Aggr, MSD, RDyn.
115	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 .
114	T. D. N. Reddy, B. S. Mallik: "Nanostructure Domains, Voids, and Low-Frequency Spectra in Binary Mixtures of N,N-Dimethylacetamide and Ionic Liquids with Varying Cationic Size" RSC Adv. 2020, 10 (3), 1811–1827. (DOI 10.1039/C9RA09041J ) ⭳ Bib Uses TRAVIS for SDF, CDF , Aggr, Domain.
113	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.
112	C. Velez, B. Doherty, O. Acevedo: "Accurate Diels-Alder Energies and Endo Selectivity in Ionic Liquids Using the OPLS-VSIL Force Field" Int. J. Mol. Sci. 2020, 21 (4), 1190. (DOI 10.3390/ijms21041190 ) ⭳ Bib Uses TRAVIS for RDF, CDF .
111	T. D. N. Reddy, B. S. Mallik: "Hydration Behavior of Protic Ionic Pair of Methyl Ammonium Formate: A Comparative Molecular Dynamics Simulation Study with Their Conjugate Neutral Forms" Comput. Theor. Chem. 2020, 1172, 112663. (DOI 10.1016/j.comptc.2019.112663 ) ⭳ Bib Uses TRAVIS for SDF, CDF .
110	A. Biswas, B. S. Mallik: "Distinctive Behavior and Two-Dimensional Vibrational Dynamics of Water Molecules inside Glycine Solvation Shell" RSC Adv. 2020, 10 (11), 6658–6670. (DOI 10.1039/C9RA10521B ) ⭳ Bib Uses TRAVIS for SDF, CDF .
109	T. D. N. Reddy, B. S. Mallik: "Heterogeneity in the Microstructure and Dynamics of Tetraalkylammonium Hydroxide Ionic Liquids: Insight from Classical Molecular Dynamics Simulations and Voronoi Tessellation Analysis" Phys. Chem. Chem. Phys. 2020, 22 (6), 3466–3480. (DOI 10.1039/C9CP06796E ) ⭳ Bib Uses TRAVIS for SDF, CDF , Voro, Domain.
108	A. Biswas, B. S. Mallik: "Structure and Stretching Dynamics of Water Molecules around an Amphiphilic Amide from FPMD Simulations: A Case Study of N,N-Dimethylformamide" J. Mol. Liq. 2020, 302, 112524. (DOI 10.1016/j.molliq.2020.112524 ) ⭳ Bib Uses TRAVIS for SDF, CDF .
107	S. Biswas, B. S. Mallik: "Aqueous Hydroxyl Group as the Vibrational Probe to Access the Hydrophobicity of Amide Derivatives" J. Mol. Liq. 2020, 301, 112395. (DOI 10.1016/j.molliq.2019.112395 ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF .
106	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 .

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— 2019 —

105	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.
104	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 .
103	D. Abdullin, N. Fleck, C. Klein, P. Brehm, S. Spicher, A. Lützen, S. Grimme, O. Schiemann: "Synthesis of µ2-Oxo-Bridged Iron(III) Tetraphenylporphyrin-Spacer-Nitroxide Dimers and their Structural and Dynamics Characterization by Using EPR and MD Simulations" Chem. Eur. J 2019, 25 (10), 2586–2596. (DOI 10.1002/chem.201805016 ) ⭳ Bib Uses TRAVIS for RDF, CDF .
102	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.
101	S. Shokri, O. Naderi, K. Moradi, R. Sadeghi, S. Ebrahimi: "A Combined Molecular Dynamic Simulation and Experimental Study of Thermo-Physical Properties of the New Synthesized Amino Acid-Based Ionic Liquids" J. Mol. Liq. 2019, 277, 290–301. (DOI 10.1016/j.molliq.2018.12.094 ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF , MSD.
100	K. Butsch, A. Sandleben, M. H. Dokoohaki, A. R. Zolghadr, A. Klein: "Pyridine-2,6-dicarboxylic Acid Esters (pydicR2) As O,N,O-Pincer Ligands in CuII Complexes" Inorganics 2019, 7 (4), 53. (DOI 10.3390/inorganics7040053 ) ⭳ Bib Uses TRAVIS for CDF .
99	F. Lo Celso, G. B. Appetecchi, E. Simonetti, M. Zhao, E. W. Castner, U. Keiderling, L. Gontrani, A. Triolo, O. Russina: "Microscopic Structural and Dynamic Features in Triphilic Room Temperature Ionic Liquids" Front. Chem. 2019, 7, 285. (DOI 10.3389/fchem.2019.00285 ) ⭳ Bib Uses TRAVIS for RDF, CDF .
98	J. Sánchez-Badillo, M. Gallo, R. A. Guirado-López, J. López-Lemus: "Thermodynamic, Structural and Dynamic Properties of Ionic Liquids [C4MIm][CF3COO], [C4MIm][Br] in the Condensed Phase, Using Molecular Simulations" RSC Adv. 2019, 9 (24), 13677–13695. (DOI 10.1039/C9RA02058F ) ⭳ Bib Uses TRAVIS for SDF, CDF .
97	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 .
96	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 .
95	A. J. Silveira, S. Pereda, F. W. Tavares, C. R. A. Abreu: "A Molecular Dynamics Study of the Solvation of Carbon Dioxide and Other Compounds in the Ionic Liquids [EMIm][B(CN)4] and [EMIm][NTf2]" Fluid Phase Equilib. 2019, 491, 1–11. (DOI 10.1016/j.fluid.2019.03.007 ) ⭳ Bib Uses TRAVIS for SDF, CDF .
94	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.
93	V. A. Koverga, I. V. Voroshylova, Y. Smortsova, F.-A. Miannay, M. N. D. S. Cordeiro, A. Idrissi, O. N. Kalugin: "Local Structure and Hydrogen Bonding in Liquid Γ-Butyrolactone and Propylene Carbonate: A Molecular Dynamics Simulation" J. Mol. Liq. 2019, 287, 110912. (DOI 10.1016/j.molliq.2019.110912 ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF .
92	C. Apostolidou: "OH Radical in Water from ab initio Molecular Dynamics Simulation Employing Hybrid Functionals" J. Chem. Phys. 2019, 151 (6), 64111. (DOI 10.1063/1.5107479 ) ⭳ Bib Uses TRAVIS for RDF, CDF , Aggr.
91	T. Stettner, S. Gehrke, P. Ray, B. Kirchner, A. Balducci: "Water in Protic Ionic Liquids: Properties and Use of a New Class of Electrolytes for Energy‐Storage Devices" ChemSusChem 2019, 12 (16), 3827–3836. (DOI 10.1002/cssc.201901283 ) ⭳ Bib Uses TRAVIS for CDF , Domain.
90	O. W. Kgagodi, F. Mbaiwa: "Investigation of Alcohol Conformer Distribution and Hydrogen Bonding in (2,2′-Difurylmethane + n-Propanol or n-Butanol) Binary Mixtures Using Molecular Dynamics Simulations" Chemistry Africa 2019, 2 (3), 455–461. (DOI 10.1007/s42250-019-00057-y ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF .
89	H. Goel, Z. W. Windom, A. A. Jackson, N. Rai: "CO2 Sorption in Triethyl(butyl)phosphonium 2-Cyanopyrrolide Ionic Liquid via First Principles Simulations" J. Mol. Liq. 2019, 292, 111323. (DOI 10.1016/j.molliq.2019.111323 ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF , MSD, Spec.
88	P. P. Fehér, A. Stirling: "Assessment of Reactivities with Explicit and Implicit Solvent Models: QM/MM and Gas-Phase Evaluation of Three Different Ag-Catalysed Furan Ring Formation Routes" New J. Chem. 2019, 43 (39), 15706–15713. (DOI 10.1039/C9NJ04003J ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF .
87	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 .
86	A. Triolo, F. Lo Celso, C. Ottaviani, P. Ji, G. B. Appetecchi, F. Leonelli, D. S. Keeble, O. Russina: "Structural Features of Selected Protic Ionic Liquids Based on a Super-Strong Base" Phys. Chem. Chem. Phys. 2019, 21 (45), 25369–25378. (DOI 10.1039/C9CP03927A ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF .
85	O. V. M. Bueno, J. J. Benítez, M. A. San-Miguel: "Understanding Segregation Processes in SAMs Formed by Mixtures of Hydroxylated and Non-Hydroxylated Fatty Acids" RSC Adv. 2019, 9 (67), 39252–39263. (DOI 10.1039/C9RA06799J ) ⭳ Bib Uses TRAVIS for CDF .
84	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 .
83	Z. Gong, H. Sun: "Extension of Team Force-Field Database to Ionic Liquids" J. Chem. Eng. Data 2019, 64 (9), 3718–3730. (DOI 10.1021/acs.jced.9b00050 ) ⭳ Bib Uses TRAVIS for SDF, CDF .
82	M. Pagliai, M. Macchiagodena, P. Procacci, G. Cardini: "Evidence of a Low–High Density Turning Point in Liquid Water at Ordinary Temperature under Pressure: A Molecular Dynamics Study" J. Phys. Chem. Lett. 2019, 10 (20), 6414–6418. (DOI 10.1021/acs.jpclett.9b02724 ) ⭳ Bib Uses TRAVIS for CDF .
81	A. Biswas, A. Priyadarsini, B. S. Mallik: "Dynamics and Spectral Response of Water Molecules around Tetramethylammonium Cation" J. Phys. Chem. B 2019, 123 (41), 8753–8766. (DOI 10.1021/acs.jpcb.9b05466 ) ⭳ Bib Uses TRAVIS for SDF, CDF .
80	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 .
79	K. G. Chattaraj, S. Paul: "Inclusion of Theobromine Modifies Uric Acid Aggregation with Possible Changes in Melamine–Uric Acid Clusters Responsible for Kidney Stones" J. Phys. Chem. B 2019, 123 (49), 10483–10504. (DOI 10.1021/acs.jpcb.9b08487 ) ⭳ Bib Uses TRAVIS for CDF , Aggr.

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— 2018 —

78	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 .
77	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.
76	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.
75	T. C. Lourenço, Y. Zhang, L. T. Costa, E. J. Maginn: "A Molecular Dynamics Study of Lithium-Containing Aprotic Heterocyclic Ionic Liquid Electrolytes" J. Chem. Phys. 2018, 148 (19), 193834. (DOI 10.1063/1.5016276 ) ⭳ Bib Uses TRAVIS for RDF, CDF .
74	F. Lo Celso, G. B. Appetecchi, C. J. Jafta, L. Gontrani, J. N. C. Lopes, A. Triolo, O. Russina: "Nanoscale Organization in the Fluorinated Room Temperature Ionic Liquid: Tetraethyl Ammonium (trifluoromethanesulfonyl)(nonafluorobutylsulfonyl)imide" J. Chem. Phys. 2018, 148 (19), 193816. (DOI 10.1063/1.5016236 ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF .
73	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.
72	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.
71	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.
70	M. H. Kowsari, L. Tohidifar: "Systematic Evaluation and Refinement of Existing All‐Atom Force Fields for the Simulation of Liquid Acetonitrile" J. Comput. Chem. 2018, 39 (23), 1843–1853. (DOI 10.1002/jcc.25337 ) ⭳ Bib Uses TRAVIS for SDF, CDF .
69	N. Zec, A. Idrissi, M. Bešter-Rogač, M. B. Vraneš, S. B. Gadžurić: "Insights into Interactions between 1-Butyl-3-methylimidazolium Dicyanamide and Molecular Solvents: Γ-Valerolactone, Γ-Butyrolactone and Propylene Carbonate. Volumetric Properties and MD Simulations" J. Mol. Liq. 2018, 268, 481–489. (DOI 10.1016/j.molliq.2018.07.079 ) ⭳ Bib Uses TRAVIS for CDF .
68	E. O. Fetisov, D. B. Harwood, I.-F. W. Kuo, S. E. E. Warrag, M. C. Kroon, C. J. Peters, J. I. Siepmann: "First-Principles Molecular Dynamics Study of a Deep Eutectic Solvent: Choline Chloride/Urea and Its Mixture with Water" J. Phys. Chem. B 2018, 122 (3), 1245–1254. (DOI 10.1021/acs.jpcb.7b10422 ) ⭳ Bib Uses TRAVIS for SDF, CDF , Spec.
67	B. Doherty, X. Zhong, O. Acevedo: "Virtual Site OPLS Force Field for Imidazolium-Based Ionic Liquids" J. Phys. Chem. B 2018, 122 (11), 2962–2974. (DOI 10.1021/acs.jpcb.7b11996 ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF .
66	P. K. Naik, M. Mohan, T. Banerjee, S. Paul, V. V. Goud: "Molecular Dynamic Simulations for the Extraction of Quinoline from Heptane in the Presence of a Low-cost Phosphonium-Based Deep Eutectic Solvent" J. Phys. Chem. B 2018, 122 (14), 4006–4015. (DOI 10.1021/acs.jpcb.7b10914 ) ⭳ Bib Uses TRAVIS for SDF, CDF .
65	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.
64	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.
63	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.
62	B. Doherty, O. Acevedo: "OPLS Force Field for Choline Chloride-Based Deep Eutectic Solvents" J. Phys. Chem. B 2018, 122 (43), 9982–9993. (DOI 10.1021/acs.jpcb.8b06647 ) ⭳ Bib Uses TRAVIS for SDF, CDF .

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— 2017 —

61	A. Taubert, R. Löbbicke, B. Kirchner, F. Leroux: "First Examples of Organosilica-Based Ionogels: Synthesis and Electrochemical Behavior" Beilstein J. Nanotechnol. 2017, 8, 736–751. (DOI 10.3762/bjnano.8.77 ) ⭳ Bib Uses TRAVIS for RDF, CDF .
60	S. A. Pylaeva, H. Elgabarty, D. Sebastiani, P. M. Tolstoy: "Symmetry and Dynamics of FHF− Anion in Vacuum, in CD2Cl2 and in CCl4. Ab initio MD Study of Fluctuating Solvent–Solute Hydrogen and Halogen Bonds" Phys. Chem. Chem. Phys. 2017, 19 (38), 26107–26120. (DOI 10.1039/C7CP04493C ) ⭳ Bib Uses TRAVIS for RDF, CDF , Power, NC.
59	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.
58	S. Biswas, B. S. Mallik: "Time-Dependent Vibrational Spectral Analysis of First Principles Trajectory of Methylamine with Wavelet Transform" Phys. Chem. Chem. Phys. 2017, 19 (15), 9912–9922. (DOI 10.1039/C7CP00412E ) ⭳ Bib Uses TRAVIS for SDF, CDF .
57	L. Gontrani, E. Scarpellini, R. Caminiti, M. Campetella: "Bio Ionic Liquids and Water Mixtures: A Structural Study" RSC Adv. 2017, 7 (31), 19338–19344. (DOI 10.1039/C6RA28545G ) ⭳ Bib Uses TRAVIS for CDF , Aggr.
56	U. Salma, M. Usula, R. Caminiti, L. Gontrani, N. V. Plechkova, K. R. Seddon: "X-Ray and Molecular Dynamics Studies of Butylammonium Butanoate–Water Binary Mixtures" Phys. Chem. Chem. Phys. 2017, 19 (3), 1975–1981. (DOI 10.1039/C6CP06860J ) ⭳ Bib Uses TRAVIS for SDF, CDF .
55	S. Biswas, B. S. Mallik: "Ultrafast Vibrational Spectroscopy of Aqueous Solution of Methylamine from First Principles MD Simulations" ChemistrySelect 2017, 2 (1), 74–83. (DOI 10.1002/slct.201601391 ) ⭳ Bib Uses TRAVIS for SDF, CDF .
54	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 .
53	V. A. Koverga, O. M. Korsun, O. N. Kalugin, B. A. Marekha, A. Idrissi: "A New Potential Model for Acetonitrile: Insight into the Local Structure Organization" J. Mol. Liq. 2017, 233, 251–261. (DOI 10.1016/j.molliq.2017.03.025 ) ⭳ Bib Uses TRAVIS for RDF, CDF , MSD.
52	M. Macchiagodena, G. Mancini, M. Pagliai, G. D. Frate, V. Barone: "Fine-Tuning of Atomic Point Charges: Classical Simulations of Pyridine in Different Environments" Chem. Phys. Lett. 2017, 677, 120–126. (DOI 10.1016/j.cplett.2017.04.004 ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF .
51	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 .
50	V. K. Yadav: "Formaldehyde-Mediated Spectroscopic Properties of Heavy Water from First Principles Simulation" Comput. Theor. Chem. 2017, 1122, 9–15. (DOI 10.1016/j.comptc.2017.10.009 ) ⭳ Bib Uses TRAVIS for CDF , Aggr, Power.
49	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 .
48	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 .
47	H. Khakan, S. Yeganegi: "Molecular Dynamics Simulations of Amide Functionalized Imidazolium Bis(trifluoromethanesulfonyl)imide Dicationic Ionic Liquids" J. Phys. Chem. B 2017, 121 (31), 7455–7463. (DOI 10.1021/acs.jpcb.7b03917 ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF , MSD.
46	B. Doherty, X. Zhong, S. Gathiaka, B. Li, O. Acevedo: "Revisiting OPLS Force Field Parameters for Ionic Liquid Simulations" J. Chem. Theory Comput. 2017, 13 (12), 6131–6145. (DOI 10.1021/acs.jctc.7b00520 ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF , MSD.
45	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.

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— 2016 —

44	O. Russina, S. D. Santis, L. Gontrani: "Micro- and Mesoscopic Structural Features of a Bio-Based Choline-Amino Acid Ionic Liquid" RSC Adv. 2016, 6 (41), 34737–34743. (DOI 10.1039/C6RA02142E ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF .
43	M. Macchiagodena, G. Mancini, M. Pagliai, V. Barone: "Accurate Prediction of Bulk Properties in Hydrogen Bonded Liquids: Amides as Case Studies" Phys. Chem. Chem. Phys. 2016, 18 (36), 25342–25354. (DOI 10.1039/C6CP04666E ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF .
42	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.
41	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.
40	T. A. Lima, V. H. Paschoal, L. F. O. Faria, M. C. C. Ribeiro, C. Giles: "Comparing Two Tetraalkylammonium Ionic Liquids. I. Liquid Phase Structure" J. Chem. Phys. 2016, 144 (22), 224504. (DOI 10.1063/1.4953414 ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF .
39	D. S. Firaha, B. Kirchner: "Tuning the Carbon Dioxide Absorption in Amino Acid Ionic Liquids" ChemSusChem 2016, 9 (13), 1591–1599. (DOI 10.1002/cssc.201600126 ) ⭳ Bib Uses TRAVIS for CDF .
38	M. Campetella, D. Bovi, R. Caminiti, L. Guidoni, L. Bencivenni, L. Gontrani: "Structural and Vibrational Study of 2-Methoxyethylammonium Nitrate (2-OMeEAN): Interpretation of Experimental Results with ab initio Molecular Dynamics" J. Chem. Phys. 2016, 145 (2), 24507. (DOI 10.1063/1.4956459 ) ⭳ Bib Uses TRAVIS for CDF .
37	A. Mariani, P. Ballirano, F. Angiolari, R. Caminiti, L. Gontrani: "Does High Pressure Induce Structural Reorganization in Linear Alcohols? A Computational Answer" ChemPhysChem 2016, 17 (19), 3023–3029. (DOI 10.1002/cphc.201600268 ) ⭳ Bib Uses TRAVIS for CDF .
36	A. R. Zolghadr, M. H. Dokoohaki: "Self-Assembly of Neuroprotective Carbazolium Based Small Molecules at Octane/Water Interface: A Simulation Investigation" Chem. Phys. 2016, 480, 1–11. (DOI 10.1016/j.chemphys.2016.10.008 ) ⭳ Bib Uses TRAVIS for CDF .
35	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.
34	B. A. Marekha, V. A. Koverga, E. Chesneau, O. N. Kalugin, T. Takamuku, P. Jedlovszky, A. Idrissi: "Local Structure in Terms of Nearest-Neighbor Approach in 1-Butyl-3-methylimidazolium-Based Ionic Liquids: MD Simulations" J. Phys. Chem. B 2016, 120 (22), 5029–5041. (DOI 10.1021/acs.jpcb.6b04066 ) ⭳ Bib Uses TRAVIS for RDF, CDF .
33	P. Ray, S. Dohm, T. Husch, C. Schütter, K. A. Persson, A. Balducci, B. Kirchner, M. Korth: "Insights into Bulk Electrolyte Effects on the Operative Voltage of Electrochemical Double-Layer Capacitors" J. Phys. Chem. C 2016, 120 (23), 12325–12336. (DOI 10.1021/acs.jpcc.6b00891 ) ⭳ Bib Uses TRAVIS for RDF, CDF .
32	C. Allen, R. Ghebreab, B. Doherty, B. Li, O. Acevedo: "Examining Ionic Liquid Effects on Mononuclear Rearrangement of Heterocycles Using QM/MM Simulations" J. Phys. Chem. B 2016, 120 (41), 10786–10796. (DOI 10.1021/acs.jpcb.6b07205 ) ⭳ Bib Uses TRAVIS for CDF .

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— 2015 —

31	M. Campetella, S. D. Santis, R. Caminiti, P. Ballirano, C. Sadun, L. Tanzi, L. Gontrani: "Is a Medium-Range Order Pre-Peak Possible for Ionic Liquids without an Aliphatic Chain?" RSC Adv. 2015, 5 (63), 50938–50941. (DOI 10.1039/C5RA07567J ) ⭳ Bib Uses TRAVIS for CDF .
30	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.
29	V. L. Martins, N. Sanchez-Ramirez, M. C. C. Ribeiro, R. M. Torresi: "Two Phosphonium Ionic Liquids with High Li+ Transport Number" Phys. Chem. Chem. Phys. 2015, 17 (35), 23041–23051. (DOI 10.1039/C5CP02799C ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF .
28	V. Migliorati, A. Serva, G. Aquilanti, S. Pascarelli, P. D'Angelo: "Local Order and Long Range Correlations in Imidazolium Halide Ionic Liquids: A Combined Molecular Dynamics and XAS Study" Phys. Chem. Chem. Phys. 2015, 17 (25), 16443–16453. (DOI 10.1039/C5CP01613D ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF .
27	A. Vahid, E. J. Maginn: "Monte Carlo Simulation and Saft Modeling Study of the Solvation Thermodynamics of Dimethylformamide, Dimethylsulfoxide, Ethanol and 1-Propanol in the Ionic Liquid Trimethylbutylammonium Bis(trifluoromethylsulfonyl)imide" Phys. Chem. Chem. Phys. 2015, 17 (11), 7449–7462. (DOI 10.1039/C4CP05961A ) ⭳ Bib Uses TRAVIS for SDF, CDF .
26	S. A. Pylaeva, C. Allolio, B. Koeppe, G. S. Denisov, H.-H. Limbach, D. Sebastiani, P. M. Tolstoy: "Proton Transfer in a Short Hydrogen Bond Caused by Solvation Shell Fluctuations: An ab initio MD and NMR/UV Study of an (OHO)-Bonded System" Phys. Chem. Chem. Phys. 2015, 17 (6), 4634–4644. (DOI 10.1039/C4CP04727C ) ⭳ Bib Uses TRAVIS for CDF , Aggr.
25	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.
24	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.
23	O. Russina, A. Mariani, R. Caminiti, A. Triolo: "Structure of a Binary Mixture of Ethylammonium Nitrate and Methanol" J. Solution Chem. 2015, 44 (3-4), 669–685. (DOI 10.1007/s10953-015-0311-7 ) ⭳ Bib Uses TRAVIS for RDF, CDF .
22	S. Biswas, B. S. Mallik: "Aqueous Solvation of an Amide Molecule from First Principles Molecular Simulations: Structure, Hydrogen Bond Dynamics and Spectral Signature" J. Mol. Liq. 2015, 212, 941–946. (DOI 10.1016/j.molliq.2015.11.005 ) ⭳ Bib Uses TRAVIS for CDF .
21	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.
20	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 .
19	H. Weber, M. Salanne, B. Kirchner: "Toward an Accurate Modeling of Ionic Liquid–TiO2 Interfaces" J. Phys. Chem. C 2015, 119 (45), 25260–25267. (DOI 10.1021/acs.jpcc.5b08538 ) ⭳ Bib Uses TRAVIS for CDF , DProf.

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— 2014 —

18	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 .
17	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 .
16	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 .
15	H. Wu, E. J. Maginn: "Water Solubility and Dynamics of CO2 Capture Ionic Liquids Having Aprotic Heterocyclic Anions" Fluid Phase Equilib. 2014, 368, 72–79. (DOI 10.1016/j.fluid.2014.02.003 ) ⭳ Bib Uses TRAVIS for SDF, CDF .
14	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 .
13	N. Sanchez-Ramirez, V. L. Martins, R. A. Ando, F. F. Camilo, S. M. Urahata, M. C. C. Ribeiro, R. M. Torresi: "Physicochemical Properties of Three Ionic Liquids Containing a Tetracyanoborate Anion and Their Lithium Salt Mixtures" J. Phys. Chem. B 2014, 118 (29), 8772–8781. (DOI 10.1021/jp505051v ) ⭳ Bib Uses TRAVIS for SDF, CDF .
12	E. Duque-Redondo, H. Manzano, N. Epelde-Elezcano, V. Martínez-Martínez, I. López-Arbeloa: "Molecular Forces Governing Shear and Tensile Failure in Clay-Dye Hybrid Materials" Chem. Mater. 2014, 26 (15), 4338–4345. (DOI 10.1021/cm500661d ) ⭳ Bib Uses TRAVIS for SDF, CDF .
11	D. S. Firaha, B. Kirchner: "CO2 Absorption in the Protic Ionic Liquid Ethylammonium Nitrate" J. Chem. Eng. Data 2014, 59 (10), 3098–3104. (DOI 10.1021/je500166d ) ⭳ Bib Uses TRAVIS for RDF, CDF , Voro.
10	A. Stark, M. Brehm, M. Brüssel, S. B. C. Lehmann, A. S. Pensado, M. Schöppke, B. Kirchner: "A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures" Top. Curr. Chem. 2014, 351, 149–187. (DOI 10.1007/128_2013_485 ) ⭳ Bib Uses TRAVIS for CDF , Aggr.

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— 2013 —

9	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.
8	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 .
7	M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner: "Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-methylimidazolium Acetate/Water Mixtures – Part 2" Z. Phys. Chem. 2013, 227 (2-3), 177–204. (DOI 10.1524/zpch.2012.0327 ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF , 3D CDF.
6	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 .
5	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.

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— 2012 —

4	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.
3	M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner: "Proton Transfer and Polarity Changes in Ionic Liquid–Water Mixtures: A Perspective on Hydrogen Bonds from ab initio Molecular Dynamics at the Example of 1-Ethyl-3-methylimidazolium Acetate–Water Mixtures—Part 1" Phys. Chem. Chem. Phys. 2012, 14 (15), 5030. (DOI 10.1039/c2cp23983c ) ⭳ Bib Uses TRAVIS for RDF, CDF .
2	A. S. Pensado, M. Brehm, J. Thar, A. P. Seitsonen, B. Kirchner: "Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-methylimidazolium Thiocyanate" ChemPhysChem 2012, 13 (7), 1845–1853. (DOI 10.1002/cphc.201100917 ) ⭳ Bib Uses TRAVIS for CDF , Aggr, MSD, Power.

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— 2011 —

M. Kohagen, M. Brehm, Y. Lingscheid, R. Giernoth, J. Sangoro, F. Kremer, S. Naumov, C. Iacob, J. Kärger, R. Valiullin, B. Kirchner:
"How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-methylimidazolium Bromide"
J. Phys. Chem. B 2011, 115 (51), 15280–15288. (DOI 10.1021/jp206974h ) ⭳ Bib

Uses TRAVIS for SDF,

CDF

, Aggr.

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— Author List —

Only showing work with “CDFs (Combined Distribution Functions)” from TRAVIS. Show all citations.

Go to Article List, go to Journal List.

386 different authors contributed to the 169 articles shown above.

Deprecated: usort(): Returning bool from comparison function is deprecated, return an integer less than, equal to, or greater than zero in /mnt/web310/b3/34/58562934/htdocs/travis.php on line 612

Citations ↓ A–Z		Author Name ↓ A–Z
35	(show)	Kirchner, B.
17	(show)	Brehm, M.
17	(show)	Mallik, B. S.
16	(show)	Hollóczki, O.
12	(show)	Russina, O.
11	(show)	Aparicio, S.
11	(show)	Triolo, A.
8	(show)	Caminiti, R.
8	(show)	Gontrani, L.
8	(show)	Malberg, F.
8	(show)	Pensado, A. S.
6	(show)	Atilhan, M.
6	(show)	Biswas, A.
6	(show)	Doherty, B.
6	(show)	Gehrke, S.
6	(show)	Idrissi, A.
6	(show)	Ray, P.
6	(show)	Sebastiani, D.
6	(show)	Stark, A.
6	(show)	Zolghadr, A. R.
5	(show)	Acevedo, O.
5	(show)	Biswas, S.
5	(show)	Dokoohaki, M. H.
5	(show)	Lo Celso, F.
5	(show)	Macchiagodena, M.
5	(show)	Mariani, A.
5	(show)	Weber, H.
4	(show)	Balducci, A.
4	(show)	Gutiérrez, A.
4	(show)	Firaha, D. S.
4	(show)	Kalugin, O. N.
4	(show)	Klein, A.
4	(show)	Koverga, V. A.
4	(show)	Kowsari, M. H.
4	(show)	Maginn, E. J.
4	(show)	Mancini, G.
4	(show)	Pagliai, M.
4	(show)	Thomas, M.
3	(show)	Alizadeh, V.
3	(show)	Appetecchi, G. B.
3	(show)	Banerjee, T.
3	(show)	Barone, V.
3	(show)	Brüssel, M.
3	(show)	Campetella, M.
3	(show)	Celso, F. L.
3	(show)	D'Angelo, P.
3	(show)	Ebrahimi, S.
3	(show)	Elfgen, R.
3	(show)	Esser, L.
3	(show)	Marekha, B. A.
3	(show)	Migliorati, V.
3	(show)	Naik, P. K.
3	(show)	Priyadarsini, A.
3	(show)	Reddy, T. D. N.
3	(show)	Ribeiro, M. C. C.
2	(show)	Aguilar, N.
2	(show)	Aoun, B.
2	(show)	Aquilanti, G.
2	(show)	Ballirano, P.
2	(show)	Beck, T. L.
2	(show)	Benítez, J. J.
2	(show)	Blasius, J.
2	(show)	Bueno, O. V. M.
2	(show)	Cardini, G.
2	(show)	Cincotti, A.
2	(show)	Costa, L. T.
2	(show)	Dasari, S.
2	(show)	Dreßler, C.
2	(show)	Gadžurić, S. B.
2	(show)	Gallo, M.
2	(show)	Grimme, S.
2	(show)	Jedlovszky, P.
2	(show)	Keeble, D. S.
2	(show)	Kohagen, M.
2	(show)	Korth, M.
2	(show)	Lehmann, S. B. C.
2	(show)	Leonelli, F.
2	(show)	Li, B.
2	(show)	López-Lemus, J.
2	(show)	Lourenço, T. C.
2	(show)	Martins, V. L.
2	(show)	Miannay, F.-A.
2	(show)	Pádua, A. A. H.
2	(show)	Pascarelli, S.
2	(show)	Paul, S.
2	(show)	Plechkova, N. V.
2	(show)	Pylaeva, S. A.
2	(show)	Rozas, S.
2	(show)	Sadeghi, R.
2	(show)	San-Miguel, M. A.
2	(show)	Sánchez-Badillo, J.
2	(show)	Sanchez-Ramirez, N.
2	(show)	Sangoro, J.
2	(show)	Santis, S. D.
2	(show)	Schöppke, M.
2	(show)	Serva, A.
2	(show)	Shokri, S.
2	(show)	Smortsova, Y.
2	(show)	Stettner, T.
2	(show)	Tolstoy, P. M.
2	(show)	Torresi, R. M.
2	(show)	Trenzado, J. L.
2	(show)	Vraneš, M. B.
2	(show)	Welton, T.
2	(show)	Yadav, V. K.
2	(show)	Zahn, S.
2	(show)	Zec, N.
2	(show)	Zhang, Y.
2	(show)	Zhong, X.
1	(show)	Abdullin, D.
1	(show)	Abreu, C. R. A.
1	(show)	Ahmadi, R.
1	(show)	Ajduković, J.
1	(show)	Alavianmehr, M. M.
1	(show)	Alcalde, R.
1	(show)	Allen, C.
1	(show)	Allolio, C.
1	(show)	Alomari, N.
1	(show)	Ando, R. A.
1	(show)	Angiolari, F.
1	(show)	Apostolidou, C.
1	(show)	Barros, R.
1	(show)	Batista, P. R.
1	(show)	BattistaAppetecchi, G.
1	(show)	Behm, R. J.
1	(show)	Bencivenni, L.
1	(show)	Bešter-Rogač, M.
1	(show)	Bhattacharyya, S.
1	(show)	Bol, A.
1	(show)	Borah, S.
1	(show)	Bovi, D.
1	(show)	Brehm, P.
1	(show)	Briels, W. J.
1	(show)	Burda, C.
1	(show)	Busato, M.
1	(show)	Butsch, K.
1	(show)	Camilo, F. F.
1	(show)	Castner, E. W.
1	(show)	Chater, P.
1	(show)	Chattaraj, K. G.
1	(show)	Chen, F.
1	(show)	Chesneau, E.
1	(show)	Clark, R.
1	(show)	Codescu, M.-A.
1	(show)	Colella, A.
1	(show)	Cordeiro, M. N. D. S.
1	(show)	Correra, T. C.
1	(show)	Cosby, T.
1	(show)	Costa, G. C.
1	(show)	Cybik, R.
1	(show)	Dadmun, M.
1	(show)	Daku, L. M. L.
1	(show)	Dan, L.
1	(show)	Dehdashti, M.
1	(show)	Denisov, G. S.
1	(show)	Dohm, S.
1	(show)	Ducati, L. C.
1	(show)	Duque-Redondo, E.
1	(show)	Eisenhart, A. E.
1	(show)	Eisermann, J.
1	(show)	El-Shaikh, M.
1	(show)	Elgabarty, H.
1	(show)	Elgammal, R. A.
1	(show)	Epelde-Elezcano, N.
1	(show)	Etinski, M.
1	(show)	Fakhri, Z.
1	(show)	Faria, L. F. O.
1	(show)	Fehér, P. P.
1	(show)	Ferraro, F.
1	(show)	Fetisov, E. O.
1	(show)	Fleck, N.
1	(show)	Fraenza, C.
1	(show)	Frate, G. D.
1	(show)	Friedrich, J.
1	(show)	Gärtner, S.
1	(show)	Gathiaka, S.
1	(show)	Geiger, D.
1	(show)	Geller, D.
1	(show)	Goel, H.
1	(show)	Goloviznina, K.
1	(show)	Gong, Z.
1	(show)	Goud, V. V.
1	(show)	Greaves, T. L.
1	(show)	Greenbaum, S.
1	(show)	Gritcan, I.
1	(show)	Gromiha, M. M.
1	(show)	Guidoni, L.
1	(show)	Guirado-López, R. A.
1	(show)	Gurkan, B.
1	(show)	Han, J.
1	(show)	Hansen, A.
1	(show)	Haque, M. A.
1	(show)	Harwood, D. B.
1	(show)	Hassan, I.
1	(show)	Hekmatfar, M.
1	(show)	Hermansson, K.
1	(show)	Heroux, L.
1	(show)	Hosseini, S. M.
1	(show)	Huang, Z.
1	(show)	Hunold, J.
1	(show)	Husch, T.
1	(show)	Iacob, C.
1	(show)	Imhof, P.
1	(show)	Jackson, A. A.
1	(show)	Jafta, C. J.
1	(show)	Jun, S. P.
1	(show)	Jusys, Z.
1	(show)	Ghaed-Sharaf, T.
1	(show)	Ghatee, M. H.
1	(show)	Ghebreab, R.
1	(show)	Giernoth, R.
1	(show)	Giles, C.
1	(show)	Hinderberger, D.
1	(show)	Ji, P.
1	(show)	Kaiser, U.
1	(show)	Kärger, J.
1	(show)	Kartha, T. R.
1	(show)	Keiderling, U.
1	(show)	Kelemen, Z.
1	(show)	Kgagodi, O. W.
1	(show)	Khakan, H.
1	(show)	Khorrami, F.
1	(show)	Klein, C.
1	(show)	Klein, M. L.
1	(show)	Koeppe, B.
1	(show)	Kojić, M.
1	(show)	Kolodziej, C.
1	(show)	Könczöl, L.
1	(show)	Kornilov, O.
1	(show)	Korsun, O. M.
1	(show)	Kremer, F.
1	(show)	Kroon, M. C.
1	(show)	Kumar, A.
1	(show)	Kumar, N.
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1	(show)	Kuo, I.-F. W.
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1	(show)	Lawson Daku, L. M.
1	(show)	Leroux, F.
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1	(show)	Zolghadr, H.

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Citations		Journal Name
31	(show)	Phys. Chem. Chem. Phys.
27	(show)	J. Phys. Chem. B
23	(show)	J. Mol. Liq.
14	(show)	J. Chem. Phys.
10	(show)	RSC Adv.
4	(show)	ChemPhysChem
3	(show)	Chem. Eur. J
3	(show)	ChemSusChem
3	(show)	J. Chem. Eng. Data
3	(show)	J. Phys. Chem. C
3	(show)	Molecules
2	(show)	ACS Omega
2	(show)	Chem. Phys.
2	(show)	Comput. Theor. Chem.
2	(show)	Fluid Phase Equilib.
2	(show)	Inorg. Chem.
2	(show)	J. Chem. Theory Comput.
2	(show)	J. Phys. Chem. A
2	(show)	New J. Chem.
2	(show)	Struct. Chem.
1	(show)	Acc. Chem. Res.
1	(show)	Adv. Theory Simul.
1	(show)	Beilstein J. Nanotechnol.
1	(show)	Chem. Mater.
1	(show)	Chem. Phys. Lett.
1	(show)	Chemistry Africa
1	(show)	ChemistrySelect
1	(show)	Faraday Discuss.
1	(show)	Front. Chem.
1	(show)	Ind. Eng. Chem. Res.
1	(show)	Inorganics
1	(show)	Int. J. Mol. Sci.
1	(show)	Int. J. Quantum Chem.
1	(show)	J. Comput. Chem.
1	(show)	J. Mol. Model.
1	(show)	J. Non-Cryst. Solids
1	(show)	J. Org. Chem.
1	(show)	J. Phys. Chem. Lett.
1	(show)	J. Solution Chem.
1	(show)	Mater. Today Commun.
1	(show)	Nano Energy
1	(show)	Nat. Commun.
1	(show)	Proteins: Struct., Funct., Bioinf.
1	(show)	React. Chem. Eng.
1	(show)	Sci. Rep.
1	(show)	Top. Curr. Chem.
1	(show)	Z. Phys. Chem.