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 . |
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 |
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 |
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 |
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 |
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 |
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 |
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 |
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 . |
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 |
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 |
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 . |
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 |
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 |
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 |
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 |
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 |
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. |
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 |
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 . |
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. |
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 |
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 |
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 |
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 |
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 |
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 |
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 |
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 |
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. |
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 |
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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