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TRAVIS – Trajectory Analyzer and Visualizer

TRAVIS

TRAVIS, which stands for Trajectory Analyzer and Visualizer, is a software tool which can compute a plethora of functions and histograms from molecular dynamics and Monte Carlo simulation trajectories. I am the main developer of the TRAVIS program package.

Please visit the TRAVIS website:  www.travis-analyzer.de

In April 2020, our new open access article on TRAVIS has been published. It describes many of the new features and algorithms which have been added to TRAVIS within the last nine years. Please have a look:

M. Brehm, M. Thomas, S. Gehrke, B. Kirchner: “TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation”, J. Chem. Phys. 2020, 152 (16), 164105.

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 457 such publications, written by 1009 different authors.
433 out of these (94.75 %) actually used TRAVIS for results in the manuscript.

Only showing work with “RDFs (g(r), Radial Distribution Functions)” from TRAVIS. Show all citations.

Go to Author List, go to Journal List.

173 citations match the query.  Show continuous list view.

— 2020 —

173 K. Bernardino, Y. Zhang, M. C. C. Ribeiro, E. J. Maginn:
"Effect of Alkyl-Group Flexibility on the Melting Point of Imidazolium-Based Ionic Liquids"
J. Chem. Phys. 2020, 153 (4), 44504.     (DOI 10.1063/5.0015992 ) ⭳ Bib
Uses TRAVIS for
RDF
.
172 M. Brehm, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, J. Kressler:
"Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions"
Molecules 2020, 25 (15), 3539.     (DOI 10.3390/molecules25153539 ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF.
171 P. Rezaee, H. R. Naeij:
"A new Approach to Separate Hydrogen from Carbon Dioxide Using Graphdiyne-Like Membrane"
Sci. Rep. 2020, 10, 13549.     (DOI 10.1038/s41598-020-69933-9 ) ⭳ Bib
Uses TRAVIS for
RDF
.
170 L. Xu, E. I. Izgorodina, M. L. Coote:
"Ordered Solvents and Ionic Liquids Can Be Harnessed for Electrostatic Catalysis"
J. Am. Chem. Soc. 2020, 142 (29), 12826–12833.     (DOI 10.1021/jacs.0c05643 ) ⭳ Bib
Uses TRAVIS for
RDF
.
169 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.
168 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.
167 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, accepted.     (DOI 10.1021/acs.iecr.0c02442 ) ⭳ Bib
Uses TRAVIS for
RDF
, NI, MSD.
166 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.
165 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.
164 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.
163 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.
162 C. Apostolidou:
"Regenerated Hoof Keratin from 1-Ethyl-3-Methylimidazolium Acetate and Insights into Disulfide-Ionic Liquid Interactions from MD Simulation"
ChemistryOpen 2020, 9 (6), 695–702.     (DOI 10.1002/open.202000096 ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF.
161 N. Zec, G. Mangiapia, M. L. Zheludkevich, S. Busch, J.-F. Moulin:
"Revealing the Interfacial Nanostructure of a Deep Eutectic Solvent at a Solid Electrode"
Phys. Chem. Chem. Phys. 2020, 22 (21), 12104–12112.     (DOI 10.1039/C9CP06779E ) ⭳ Bib
Uses TRAVIS for
RDF
.
160 O. Hollóczki:
"Evidence for Protein Misfolding in the Presence of Nanoplastics"
Int. J. Quantum Chem. 2020, e26372.     (DOI 10.1002/qua.26372 ) ⭳ Bib
Uses TRAVIS for
RDF
.
159 Y. Zhang, D. Poe, L. Heroux, H. Squire, B. W. Doherty, Z. Long, M. Dadmun, B. Gurkan, M. E. Tuckerman, E. J. Maginn:
"Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline"
J. Phys. Chem. B 2020, 124 (25), 5251–5264.     (DOI 10.1021/acs.jpcb.0c04058 ) ⭳ Bib
Uses TRAVIS for
RDF
, SFac, Aggr.
158 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.
157 M. Moghaddari, F. Yousefi, S. Aparicio, S. M. Hosseini:
"Thermal Conductivity and Structuring of Multiwalled Carbon Nanotubes Based Nanofluids"
J. Mol. Liq. 2020, 307, 112977.     (DOI 10.1016/j.molliq.2020.112977 ) ⭳ Bib
Uses TRAVIS for
RDF
, DProf.
156 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.
155 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.
154 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.
153 O. Hollóczki, S. Gehrke:
"Can Nanoplastics Alter Cell Membranes?"
ChemPhysChem 2020, 21 (1), 9–12.     (DOI 10.1002/cphc.201900481 ) ⭳ Bib
Uses TRAVIS for
RDF
, Voro, Domain.
152 K. Bernardino, K. Goloviznina, M. C. Gomes, A. A. H. Pádua, M. C. C. Ribeiro:
"Ion Pair Free Energy Surface as a Probe of Ionic Liquid Structure"
J. Chem. Phys. 2020, 152 (1), 14103.     (DOI 10.1063/1.5128693 ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF.
151 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.
150 A. Gutiérrez, M. M. Alavianmehr, S. M. Hosseini, R. Ahmadi, S. Aparicio:
"Theoretical Study of Hydrogen Bonding in Complex Alcohol Liquid Mixtures"
J. Mol. Liq. 2020, 300, 112331.     (DOI 10.1016/j.molliq.2019.112331 ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF, SFac.
149 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.
148 J. L. Trenzado, S. Rozas, R. Alcalde, M. Atilhan, S. Aparicio:
"Intermolecular Forces in Pyrrolidones + 1,2-Alkanediol Liquid Mixtures"
J. Mol. Liq. 2020, 302, 112539.     (DOI 10.1016/j.molliq.2020.112539 ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF.
147 D. O. Zakiryanov, I. D. Zakiryanova, N. K. Tkachev:
"Study of Local Structure and Ion Dynamics in GdCl3 - Gd2O3 and KCl - GdCl3 - Gd2O3 Melts: In situ Raman Spectroscopy and ab initio Molecular Dynamics"
J. Mol. Liq. 2020, 301, 112396.     (DOI 10.1016/j.molliq.2019.112396 ) ⭳ Bib
Uses TRAVIS for
RDF
, Power.
146 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.
145 J. Zubeltzu, E. Formoso, E. Rezabal:
"Lignin Solvation by Ionic Liquids: The Role of Cation"
J. Mol. Liq. 2020, 303, 112588.     (DOI 10.1016/j.molliq.2020.112588 ) ⭳ Bib
Uses TRAVIS for
RDF
.
144 S. Papović, M. B. Vraneš, A. S. Tot, I. Szilágyi, B. Katana, K. Alenezi, S. B. Gadžurić:
"Physicochemical Investigations of a Binary Mixture Containing Ionic Liquid 1-Butyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)imide and Diethyl Carbonate"
J. Chem. Eng. Data 2020, 65 (1), 68–80.     (DOI 10.1021/acs.jced.9b00738 ) ⭳ Bib
Uses TRAVIS for
RDF
.
143 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.
142 A. Triolo, F. Lo Celso, O. Russina:
"Structural Features of β-Cyclodextrin Solvation in the Deep Eutectic Solvent, Reline"
J. Phys. Chem. B 2020, 124 (13), 2652–2660.     (DOI 10.1021/acs.jpcb.0c00876 ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF.

— 2019 —

141 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.
140 M. M. Ristić, M. Petković, B. Milovanović, J. Belić, M. Etinski:
"New Hybrid Cluster-Continuum Model for pKa Values Calculations: Case Study of Neurotransmitters’ Amino Group Acidity"
Chem. Phys. 2019, 516, 55–62.     (DOI 10.1016/j.chemphys.2018.08.022 ) ⭳ Bib
Uses TRAVIS for
RDF
.
139 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.
138 T. Giovannini, M. Macchiagodena, M. Ambrosetti, A. Puglisi, P. Lafiosca, G. L. Gerfo, F. Egidi, C. Cappelli:
"Simulating Vertical Excitation Energies of Solvated Dyes: From Continuum to Polarizable Discrete Modeling"
Int. J. Quantum Chem. 2019, 119 (1), e25684.     (DOI 10.1002/qua.25684 ) ⭳ Bib
Uses TRAVIS for
RDF
.
137 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.
136 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.
135 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.
134 S. Gehrke, R. Macchieraldo, B. Kirchner:
"Understanding the Fluidity of Condensed Phase Systems in Terms of Voids—Novel Algorithm, Implementation and Application"
Phys. Chem. Chem. Phys. 2019, 21 (9), 4988–4997.     (DOI 10.1039/C8CP07120A ) ⭳ Bib
Uses TRAVIS for
RDF
, Aggr, Voro.
133 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.
132 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.
131 F. G. A. Estrada, J. M. C. Marques, A. J. M. Valente:
"Molecular Dynamics Insights for Screening the Ability of Polymers to Remove Pesticides from Water"
ChemistryOpen 2019, 8 (4), 438–446.     (DOI 10.1002/open.201800293 ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF.
130 G. Cassone, H. Kruse, J. Sponer:
"Interactions between Cyclic Nucleotides and Common Cations: An ab initio Molecular Dynamics Study"
Phys. Chem. Chem. Phys. 2019, 21 (15), 8121–8132.     (DOI 10.1039/C8CP07492E ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF.
129 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.
128 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.
127 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.
126 A. Puglisi, T. Giovannini, L. Antonov, C. Cappelli:
"Interplay between Conformational and Solvent Effects in UV-Visible Absorption Spectra: Curcumin Tautomers as a Case Study"
Phys. Chem. Chem. Phys. 2019, 21 (28), 15504–15514.     (DOI 10.1039/C9CP00907H ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF.
125 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.
124 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.
123 Q. Parker, R. G. Bell, N. H. de Leeuw:
"Structural and Dynamical Properties of Ionic Liquids: A Molecular Dynamics Study Employing Dlpoly 4"
Mol. Simul. 2019, 1–9.     (DOI 10.1080/08927022.2019.1651931 ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF.
122 F. Lo Celso, G. B. Appetecchi, E. Simonetti, U. Keiderling, L. Gontrani, A. Triolo, O. Russina:
"Mesoscopic Structural Organization in Fluorinated Pyrrolidinium-Based Room Temperature Ionic Liquids"
J. Mol. Liq. 2019, 289, 111110.     (DOI 10.1016/j.molliq.2019.111110 ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF.
121 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.
120 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.
119 R. E. Duke, G. A. Cisneros:
"Ewald-Based Methods for Gaussian Integral Evaluation: Application to a New Parameterization of GEM*"
J. Mol. Model. 2019, 25 (10), 307.     (DOI 10.1007/s00894-019-4194-1 ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF.
118 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.
117 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.
116 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.
115 B. Milovanović, I. M. Stanković, M. Petković, M. Etinski:
"Elucidating Solvent Effects on Strong Intramolecular Hydrogen Bond: DFT‐MD Study of Dibenzoylmethane in Methanol Solution"
ChemPhysChem 2019, 20 (21), 2852–2859.     (DOI 10.1002/cphc.201900704 ) ⭳ Bib
Uses TRAVIS for
RDF
.
114 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.
113 D. Abdullin, P. Brehm, N. Fleck, S. Spicher, S. Grimme, O. Schiemann:
"Pulsed EPR Dipolar Spectroscopy on Spin Pairs with One Highly Anisotropic Spin Center: The Low‐Spin Fe III Case"
Chem. Eur. J 2019, 25 (63), 14388–14398.     (DOI 10.1002/chem.201902908 ) ⭳ Bib
Uses TRAVIS for
RDF
.
112 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.
111 O. Hollóczki:
"Toward Anionic Structural Diffusion and Highly Conducting Ionic Liquid Electrolytes"
ACS Sustainable Chem. Eng. 2019, 7 (2), 2626–2633.     (DOI 10.1021/acssuschemeng.8b05668 ) ⭳ Bib
Uses TRAVIS for
RDF
.
110 O. Hollóczki, R. Macchieraldo, B. Gleede, S. R. Waldvogel, B. Kirchner:
"Interfacial Domain Formation Enhances Electrochemical Synthesis"
J. Phys. Chem. Lett. 2019, 10 (6), 1192–1197.     (DOI 10.1021/acs.jpclett.9b00112 ) ⭳ Bib
Uses TRAVIS for
RDF
.
109 M. Brehm, M. Pulst, J. Kressler, D. Sebastiani:
"Triazolium-Based Ionic Liquids: A Novel Class of Cellulose Solvents"
J. Phys. Chem. B 2019, 123 (18), 3994–4003.     (DOI 10.1021/acs.jpcb.8b12082 ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF.
108 R. Macchieraldo, S. Gehrke, N. K. Batchu, B. Kirchner, K. Binnemans:
"Tuning Solvent Miscibility: A Fundamental Assessment on the Example of Induced Methanol/n-Dodecane Phase Separation"
J. Phys. Chem. B 2019, 123 (20), 4400–4407.     (DOI 10.1021/acs.jpcb.9b00839 ) ⭳ Bib
Uses TRAVIS for
RDF
, Aggr, MSD, Domain.
107 M. C. Kirkegaard, J. L. Niedziela, A. Miskowiec, A. E. Shields, B. B. Anderson:
"Elucidation of the Structure and Vibrational Spectroscopy of Synthetic Metaschoepite and Its Dehydration Product"
Inorg. Chem. 2019, 58 (11), 7310–7323.     (DOI 10.1021/acs.inorgchem.9b00460 ) ⭳ Bib
Uses TRAVIS for
RDF
, Power.
106 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.
105 R. D. Remigio, T. Giovannini, M. Ambrosetti, C. Cappelli, L. Frediani:
"Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions"
J. Chem. Theory Comput. 2019, 15 (7), 4056–4068.     (DOI 10.1021/acs.jctc.9b00305 ) ⭳ Bib
Uses TRAVIS for
RDF
.
104 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.
103 M. Segado, M. Nyman, C. Bo:
"Aggregation Patterns in Low- and High-Charge Anions Define Opposite Solubility Trends"
J. Phys. Chem. B 2019, 123 (49), 10505–10513.     (DOI 10.1021/acs.jpcb.9b08571 ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF.

— 2018 —

102 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.
101 G. C. Q. da Silva, T. M. Cardozo, G. W. Amarante, C. R. A. Abreu, B. A. C. Horta:
"Solvent Effects on the Decarboxylation of Trichloroacetic Acid: Insights from ab initio Molecular Dynamics Simulations"
Phys. Chem. Chem. Phys. 2018, 20 (34), 21988–21998.     (DOI 10.1039/C8CP02455C ) ⭳ Bib
Uses TRAVIS for
RDF
.
100 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.
99 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.
98 M. Campetella, A. Mariani, C. Sadun, B. Wu, E. W. Castner, L. Gontrani:
"Structure and Dynamics of Propylammonium Nitrate-Acetonitrile Mixtures: An Intricate Multi-Scale System Probed with Experimental and Theoretical Techniques"
J. Chem. Phys. 2018, 148 (13), 134507.     (DOI 10.1063/1.5021868 ) ⭳ Bib
Uses TRAVIS for
RDF
, SFac.
97 U. Kapoor, J. K. Shah:
"Effect of Molecular Solvents of Varying Polarity on the Self-Assembly of 1-n-Dodecyl-3-methylimidazolium Octylsulfate Ionic Liquid"
J. Theor. Comput. Chem. 2018, 17 (03), 1840004.     (DOI 10.1142/S0219633618400047 ) ⭳ Bib
Uses TRAVIS for
RDF
, Domain.
96 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.
95 C. J. Smith, S. Gehrke, O. Hollóczki, D. V. Wagle, M. P. Heitz, G. A. Baker:
"NMR Relaxometric Probing of Ionic Liquid Dynamics and Diffusion under Mesoscopic Confinement within Bacterial Cellulose Ionogels"
J. Chem. Phys. 2018, 148 (19), 193845.     (DOI 10.1063/1.5016337 ) ⭳ Bib
Uses TRAVIS for
RDF
, DProf, Aggr, MSD, RDyn.
94 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.
93 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.
92 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.
91 R. Stefanovic, G. B. Webber, A. J. Page:
"Nanostructure of Propylammonium Nitrate in the Presence of Poly(ethylene Oxide) and Halide Salts"
J. Chem. Phys. 2018, 148 (19), 193826.     (DOI 10.1063/1.5012801 ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF, MSD.
90 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.
89 T. Giovannini, M. Ambrosetti, C. Cappelli:
"A Polarizable Embedding Approach to Second Harmonic Generation (SHG) of Molecular Systems in Aqueous Solutions"
Theor. Chem. Acc. 2018, 137 (6), 74.     (DOI 10.1007/s00214-018-2247-7 ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF.
88 H. Scheiber, Y. Shi, R. Z. Khaliullin:
"Communication: Compact Orbitals Enable Low-cost Linear-Scaling ab initio Molecular Dynamics for Weakly-Interacting Systems"
J. Chem. Phys. 2018, 148 (23), 231103.     (DOI 10.1063/1.5029939 ) ⭳ Bib
Uses TRAVIS for
RDF
, MSD, Spec.
87 F. Lo Celso, Y. Yoshida, R. Lombardo, C. J. Jafta, L. Gontrani, A. Triolo, O. Russina:
"Mesoscopic Structural Organization in Fluorinated Room Temperature Ionic Liquids"
C. R. Chim. 2018, 21 (8), 757–770.     (DOI 10.1016/j.crci.2018.02.001 ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF, SFac.
86 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.
85 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.
84 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.
83 U. Cerajewski, J. Träger, S. Henkel, A. H. Roos, M. Brehm, D. Hinderberger:
"Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and Two Eutectic Points in [EMIm][Cl]/Urea Mixtures"
Phys. Chem. Chem. Phys. 2018, 20 (47), 29591–29600.     (DOI 10.1039/C8CP04912B ) ⭳ Bib
Uses TRAVIS for
RDF
, MSD.
82 S. T. Keaveney, J. B. Harper, A. K. Croft:
"Ion-Reagent Interactions Contributing to Ionic Liquid Solvent Effects on a Condensation Reaction"
ChemPhysChem 2018, 19 (23), 3279–3287.     (DOI 10.1002/cphc.201800695 ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF.
81 U. Kapoor, J. K. Shah:
"Globular, Sponge-Like to Layer-Like Morphological Transition in 1-n-Alkyl-3-methylimidazolium Octylsulfate Ionic Liquid Homologous Series"
J. Phys. Chem. B 2018, 122 (1), 213–228.     (DOI 10.1021/acs.jpcb.7b08397 ) ⭳ Bib
Uses TRAVIS for
RDF
, SFac, Domain.
80 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.
79 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.
78 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.
77 Q. P. Chen, L. Barreda, L. E. Oquendo, M. A. Hillmyer, T. P. Lodge, J. I. Siepmann:
"Computational Design of High-χ Block Oligomers for Accessing 1 nm Domains"
ACS Nano 2018, 12 (5), 4351–4361.     (DOI 10.1021/acsnano.7b09122 ) ⭳ Bib
Uses TRAVIS for
RDF
.
76 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.
75 L. Lodeiro, R. Contreras, R. Ormazábal-Toledo:
"How Meaningful Is the Halogen Bonding in 1-Ethyl-3-methyl Imidazolium-Based Ionic Liquids for CO2 Capture?"
J. Phys. Chem. B 2018, 122 (32), 7907–7914.     (DOI 10.1021/acs.jpcb.8b04990 ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF.
74 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.
73 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.
72 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 —

71 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.
70 S. I. Lall-Ramnarine, M. Zhao, C. Rodriguez, R. Fernandez, N. Zmich, E. D. Fernandez, S. B. Dhiman, E. W. Castner, J. F. Wishart:
"Connecting Structural and Transport Properties of Ionic Liquids with Cationic Oligoether Chains"
J. Electrochem. Soc. 2017, 164 (8), H5247–H5262.     (DOI 10.1149/2.0371708jes ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF, SFac.
69 M. Macchiagodena, G. D. Frate, G. Brancato, B. Chandramouli, G. Mancini, V. Barone:
"Computational Study of the DPAP Molecular Rotor in Various Environments: From Force Field Development to Molecular Dynamics Simulations and Spectroscopic Calculations"
Phys. Chem. Chem. Phys. 2017, 19 (45), 30590–30602.     (DOI 10.1039/C7CP04688J ) ⭳ Bib
Uses TRAVIS for
RDF
, MSD, RDyn.
68 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.
67 M. Campetella, M. Montagna, L. Gontrani, E. Scarpellini, E. Bodo:
"Unexpected Proton Mobility in the Bulk Phase of Cholinium-Based Ionic Liquids: New Insights from Theoretical Calculations"
Phys. Chem. Chem. Phys. 2017, 19 (19), 11869–11880.     (DOI 10.1039/C7CP01050H ) ⭳ Bib
Uses TRAVIS for
RDF
, SFac.
66 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.
65 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.
64 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.
63 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.
62 R. Elfgen, O. Hollóczki, P. Ray, M. F. Groh, M. Ruck, B. Kirchner:
"Theoretical Investigation of the Te4Br2 Molecule in Ionic Liquids"
Z. Anorg. Allg. Chem. 2017, 643 (1), 41–52.     (DOI 10.1002/zaac.201600342 ) ⭳ Bib
Uses TRAVIS for
RDF
.
61 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.
60 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.
59 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.
58 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.
57 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.
56 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.
55 X.-Y. Guo, C. Peschel, T. Watermann, G. Rudorff, D. Sebastiani:
"Cluster Formation of Polyphilic Molecules Solvated in a DPPC Bilayer"
Polymers 2017, 9 (12), 488.     (DOI 10.3390/polym9100488 ) ⭳ Bib
Uses TRAVIS for
RDF
, DProf, MSD.
54 C. Peschel, M. Brehm, D. Sebastiani:
"Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7)"
Polymers 2017, 9 (12), 445.     (DOI 10.3390/polym9090445 ) ⭳ Bib
Uses TRAVIS for
RDF
.
53 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.
52 O. Hollóczki, A. Berkessel, J. Mars, M. Mezger, A. Wiebe, S. R. Waldvogel, B. Kirchner:
"The Catalytic Effect of Fluoroalcohol Mixtures Depends on Domain Formation"
ACS Catal. 2017, 7 (3), 1846–1852.     (DOI 10.1021/acscatal.6b03090 ) ⭳ Bib
Uses TRAVIS for
RDF
.
51 S. Gehrke, K. Schmitz, O. Hollóczki:
"Is Carbene Formation Necessary for Dissolving Cellulose in Ionic Liquids?"
J. Phys. Chem. B 2017, 121 (17), 4521–4529.     (DOI 10.1021/acs.jpcb.7b00631 ) ⭳ Bib
Uses TRAVIS for
RDF
, Aggr.
50 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.
49 D. S. Firaha, A. V. Gibalova, O. Hollóczki:
"Basic Phosphonium Ionic Liquids as Wittig Reagents"
ACS Omega 2017, 2 (6), 2901–2911.     (DOI 10.1021/acsomega.7b00230 ) ⭳ Bib
Uses TRAVIS for
RDF
.
48 A. Mariani, R. Caminiti, F. Ramondo, G. Salvitti, F. Mocci, L. Gontrani:
"Inhomogeneity in Ethylammonium Nitrate–Acetonitrile Binary Mixtures: The Highest “low Q Excess” Reported to Date"
J. Phys. Chem. Lett. 2017, 8 (15), 3512–3522.     (DOI 10.1021/acs.jpclett.7b01244 ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF.
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 M. Brehm, G. Saddiq, T. Watermann, D. Sebastiani:
"Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers"
J. Phys. Chem. B 2017, 121 (35), 8311–8321.     (DOI 10.1021/acs.jpcb.7b06520 ) ⭳ Bib
Uses TRAVIS for
RDF
, DProf, MSD.
45 D. N. R. Thummuru, B. S. Mallik:
"Structure and Dynamics of Hydroxyl-Functionalized Protic Ammonium Carboxylate Ionic Liquids"
J. Phys. Chem. A 2017, 121 (42), 8097–8107.     (DOI 10.1021/acs.jpca.7b05995 ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF.
44 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.

— 2016 —

43 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.
42 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.
41 H. M. Stowe, E. Paek, G. S. Hwang:
"First-Principles Assessment of CO2 Capture Mechanisms in Aqueous Piperazine Solution"
Phys. Chem. Chem. Phys. 2016, 18 (36), 25296–25307.     (DOI 10.1039/C6CP03584A ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF.
40 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.
39 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.
38 M. Campetella, E. Bodo, M. Montagna, S. D. Santis, L. Gontrani:
"Theoretical Study of Ionic Liquids Based on the Cholinium Cation. Ab initio Simulations of their Condensed Phases"
J. Chem. Phys. 2016, 144 (10), 104504.     (DOI 10.1063/1.4943197 ) ⭳ Bib
Uses TRAVIS for
RDF
, SFac.
37 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.
36 M. Yamaguchi, A. Ohira:
"Ab initio Molecular Dynamics Simulation of Infrared Absorption Spectra of Crystalline Sulfuric Acid Mono- and Tetra-Hydrates"
Comput. Theor. Chem. 2016, 1089, 54–58.     (DOI 10.1016/j.comptc.2016.05.009 ) ⭳ Bib
Uses TRAVIS for
RDF
, Power, Spec.
35 S. Zahn, B. Kirchner, D. Mollenhauer:
"Charge Spreading in Deep Eutectic Solvents"
ChemPhysChem 2016, 17 (21), 3354–3358.     (DOI 10.1002/cphc.201600348 ) ⭳ Bib
Uses TRAVIS for
RDF
.
34 D. Scuderi, E. Bodo, B. Chiavarino, S. Fornarini, M. E. Crestoni:
"Amino Acid Oxidation: A Combined Study of Cysteine Oxo Forms by IRMPD Spectroscopy and Simulations"
Chem. Eur. J 2016, 22 (48), 17239–17250.     (DOI 10.1002/chem.201603298 ) ⭳ Bib
Uses TRAVIS for
RDF
, Power.
33 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.
32 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.
31 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.
30 U. Kapoor, J. K. Shah:
"Preferential Ionic Interactions and Microscopic Structural Changes Drive Nonideality in Binary Ionic Liquid Mixtures as Revealed from Molecular Simulations"
Ind. Eng. Chem. Res. 2016, 55 (51), 13132–13146.     (DOI 10.1021/acs.iecr.6b03314 ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF, Aggr, MSD.

— 2015 —

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 L. K. Scarbath-Evers, P. A. Hunt, B. Kirchner, D. R. MacFarlane, S. Zahn:
"Molecular Features Contributing to the Lower Viscosity of Phosphonium Ionic Liquids Compared to Their Ammonium Analogues"
Phys. Chem. Chem. Phys. 2015, 17 (31), 20205–20216.     (DOI 10.1039/C5CP00340G ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF.
26 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.
25 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.
24 D. S. Firaha, M. Kavalchuk, B. Kirchner:
"SO2 Solvation in the 1-Ethyl-3-methylimidazolium Thiocyanate Ionic Liquid by Incorporation into the Extended Cation–Anion Network"
J. Solution Chem. 2015, 44 (3-4), 838–849.     (DOI 10.1007/s10953-015-0321-5 ) ⭳ Bib
Uses TRAVIS for
RDF
, Voro, Power.
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 L. M. Varela, T. Méndez-Morales, J. Carrete, V. Gómez-González, B. Docampo-Álvarez, L. J. Gallego, O. Cabeza, O. Russina:
"Solvation of Molecular Cosolvents and Inorganic Salts in Ionic Liquids: A Review of Molecular Dynamics Simulations"
J. Mol. Liq. 2015, 210, 178–188.     (DOI 10.1016/j.molliq.2015.06.036 ) ⭳ Bib
Uses TRAVIS for
RDF
.
21 O. Hollóczki, M. Macchiagodena, H. Weber, M. Thomas, M. Brehm, A. Stark, O. Russina, A. Triolo, B. Kirchner:
"Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures"
ChemPhysChem 2015, 16 (15), 3325–3333.     (DOI 10.1002/cphc.201500473 ) ⭳ Bib
Uses TRAVIS for
RDF
, SFac.
20 M. Brehm, H. Weber, M. Thomas, O. Hollóczki, B. Kirchner:
"Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids"
ChemPhysChem 2015, 16 (15), 3271–3277.     (DOI 10.1002/cphc.201500471 ) ⭳ Bib
Uses TRAVIS for
RDF
, Domain.
19 B. Kirchner, F. Malberg, D. S. Firaha, O. Hollóczki:
"Ion Pairing in Ionic Liquids"
J. Phys.: Condens. Matter 2015, 27 (46), 463002.     (DOI 10.1088/0953-8984/27/46/463002 ) ⭳ Bib
Uses TRAVIS for
RDF
, Aggr, MSD.
18 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.
17 V. Taresco, L. Gontrani, F. Crisante, I. Francolini, A. Martinelli, L. D’Ilario, F. Bordi, A. Piozzi:
"Self-Assembly of Catecholic Moiety-Containing Cationic Random Acrylic Copolymers"
J. Phys. Chem. B 2015, 119 (26), 8369–8379.     (DOI 10.1021/acs.jpcb.5b05022 ) ⭳ Bib
Uses TRAVIS for
RDF
.
16 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.
15 P. D'Angelo, A. Serva, G. Aquilanti, S. Pascarelli, V. Migliorati:
"Structural Properties and Aggregation Behavior of 1-Hexyl-3-methylimidazolium Iodide in Aqueous Solutions"
J. Phys. Chem. B 2015, 119 (45), 14515–14526.     (DOI 10.1021/acs.jpcb.5b08739 ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF, SFac.

— 2014 —

14 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.
13 E. Bodo, S. Mangialardo, F. Capitani, L. Gontrani, F. Leonelli, P. Postorino:
"Interaction of a Long Alkyl Chain Protic Ionic Liquid and Water"
J. Chem. Phys. 2014, 140 (20), 204503.     (DOI 10.1063/1.4876036 ) ⭳ Bib
Uses TRAVIS for
RDF
, SFac.
12 G. Raabe:
"Molecular Dynamics Studies on Liquid-Phase Dynamics and Structures of Four Different Fluoropropenes and Their Binary Mixtures with R-32 and CO2"
J. Phys. Chem. B 2014, 118 (1), 240–254.     (DOI 10.1021/jp409408k ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF.
11 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.
10 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.

— 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 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.
5 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 —

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.

— 2011 —

2 P. J. di Dio, M. Brehm, B. Kirchner:
"Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs)"
J. Chem. Theory Comput. 2011, 7 (10), 3035–3039.     (DOI 10.1021/ct2003385 ) ⭳ Bib
Uses TRAVIS for
RDF
.
1 M. Kohagen, M. Brehm, J. Thar, W. Zhao, F. Müller-Plathe, B. Kirchner:
"Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-methylimidazolium Bromide"
J. Phys. Chem. B 2011, 115 (4), 693–702.     (DOI 10.1021/jp109612k ) ⭳ Bib
Uses TRAVIS for
RDF
, SDF, Aggr, RDyn.


— Author List —

Go to Article List, go to Journal List.

408 different authors contributed to the 173 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
35(show)Kirchner, B.
22(show)Hollóczki, O.
17(show)Brehm, M.
14(show)Gontrani, L.
13(show)Russina, O.
11(show)Triolo, A.
9(show)Sebastiani, D.
7(show)Gehrke, S.
7(show)Lo Celso, F.
7(show)Macchiagodena, M.
7(show)Mariani, A.
6(show)Bodo, E.
6(show)Caminiti, R.
6(show)Idrissi, A.
6(show)Firaha, D. S.
6(show)Kalugin, O. N.
6(show)Koverga, V. A.
6(show)Malberg, F.
6(show)Ray, P.
5(show)Campetella, M.
5(show)Cappelli, C.
5(show)Giovannini, T.
5(show)Pensado, A. S.
5(show)Stark, A.
5(show)Weber, H.
4(show)Ambrosetti, M.
4(show)Aparicio, S.
4(show)Appetecchi, G. B.
4(show)Barone, V.
4(show)Elfgen, R.
4(show)Kapoor, U.
4(show)Kowsari, M. H.
4(show)Macchieraldo, R.
4(show)Mallik, B. S.
4(show)Mancini, G.
4(show)Marekha, B. A.
4(show)Pádua, A. A. H.
4(show)Ribeiro, M. C. C.
4(show)Shah, J. K.
4(show)Thomas, M.
4(show)Zahn, S.
3(show)Acevedo, O.
3(show)Aquilanti, G.
3(show)Balducci, A.
3(show)Castner, E. W.
3(show)Cordeiro, M. N. D. S.
3(show)Doherty, B.
3(show)D'Angelo, P.
3(show)Etinski, M.
3(show)Gadžurić, S. B.
3(show)Grimme, S.
3(show)Hosseini, S. M.
3(show)Jedlovszky, P.
3(show)Maginn, E. J.
3(show)Miannay, F.-A.
3(show)Milovanović, B.
3(show)Migliorati, V.
3(show)Page, A. J.
3(show)Pagliai, M.
3(show)Pascarelli, S.
3(show)Petković, M.
3(show)Puglisi, A.
3(show)Serva, A.
3(show)Smortsova, Y.
3(show)Vraneš, M. B.
3(show)Zhang, Y.
2(show)Abdullin, D.
2(show)Ahmadi, R.
2(show)Agieienko, V.
2(show)Alavianmehr, M. M.
2(show)Alizadeh, V.
2(show)Aoun, B.
2(show)Apostolidou, C.
2(show)Bencivenni, L.
2(show)Bernardino, K.
2(show)Brehm, P.
2(show)Buchner, R.
2(show)Capitani, F.
2(show)Ebrahimi, S.
2(show)Fleck, N.
2(show)Frate, G. D.
2(show)Goloviznina, K.
2(show)Horinek, D.
2(show)Jafta, C. J.
2(show)Keiderling, U.
2(show)Korth, M.
2(show)Kressler, J.
2(show)Lawson Daku, L. M.
2(show)Leonelli, F.
2(show)Montagna, M.
2(show)Papović, S.
2(show)Peschel, C.
2(show)Postorino, P.
2(show)Pulst, M.
2(show)Pylaeva, S. A.
2(show)Santis, S. D.
2(show)Schiemann, O.
2(show)Simonetti, E.
2(show)Spicher, S.
2(show)Stefanovic, R.
2(show)Takamuku, T.
2(show)Tot, A. S.
2(show)Voroshylova, I. V.
2(show)Waldvogel, S. R.
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1(show)Zhao, W.
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1(show)Zubeltzu, J.

— Journal List —

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The 173 articles shown above were published in 49 different journals.

CitationsJournal Name
32(show)Phys. Chem. Chem. Phys.
28(show)J. Phys. Chem. B
19(show)J. Chem. Phys.
19(show)J. Mol. Liq.
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5(show)Chem. Eur. J
4(show)J. Chem. Theory Comput.
3(show)Ind. Eng. Chem. Res.
3(show)Int. J. Quantum Chem.
2(show)ACS Omega
2(show)ACS Sustainable Chem. Eng.
2(show)ChemistryOpen
2(show)Inorg. Chem.
2(show)J. Chem. Eng. Data
2(show)J. Phys. Chem. A
2(show)J. Phys. Chem. Lett.
2(show)J. Solution Chem.
2(show)New J. Chem.
2(show)Polymers
2(show)Sci. Rep.
1(show)ACS Catal.
1(show)ACS Nano
1(show)Beilstein J. Nanotechnol.
1(show)C. R. Chim.
1(show)Chem. Phys.
1(show)Chem. Phys. Lett.
1(show)Chemistry Africa
1(show)Comput. Theor. Chem.
1(show)Energy Fuels
1(show)Faraday Discuss.
1(show)Fluid Phase Equilib.
1(show)Front. Chem.
1(show)Int. J. Mol. Sci.
1(show)J. Am. Chem. Soc.
1(show)J. Electrochem. Soc.
1(show)J. Mol. Model.
1(show)J. Non-Cryst. Solids
1(show)J. Phys.: Condens. Matter
1(show)J. Phys. Chem. C
1(show) J. Theor. Comput. Chem.
1(show)Mol. Simul.
1(show)Molecules
1(show)Phys. Chem. Miner.
1(show)RSC Adv.
1(show)Symmetry
1(show)Theor. Chem. Acc.
1(show)V. N. Karazin Kharkiv National University Bulletin. Chemical Series
1(show)Z. Anorg. Allg. Chem.
1(show)Z. Phys. Chem.

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