72 |
X. Liu, A. Mariani, M. Zarrabeitia, M. E. D. Pietro, X. Dong, G. A. Elia, A. Mele, S. Passerini: "Effect of Organic Cations in Locally Concentrated Ionic Liquid Electrolytes on the Electrochemical Performance of Lithium Metal Batteries" Energy Storage Materials 2022, 44, 370–378. (DOI 10.1016/j.ensm.2021.10.034 ) ⭳ Bib |
71 |
S. Gómez, N. Rojas-Valencia, T. Giovannini, A. Restrepo, C. Cappelli: "Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution As Revealed by Resonance Raman" Molecules 2022, 27 (2), 442. (DOI 10.3390/molecules27020442 ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF. |
70 |
S. Gómez, F. Egidi, A. Puglisi, T. Giovannini, B. Rossi, C. Cappelli: "Unlocking the Power of Resonance Raman Spectroscopy: The Case of Amides in Aqueous Solution" J. Mol. Liq. 2022, 346, 117841. (DOI 10.1016/j.molliq.2021.117841 ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF. |
69 |
A. Biswas, B. S. Mallik: "Vibrational Spectral Dynamics and Ion-Probe Interactions of the Hydrogen-Bonded Liquids in 1-Ethyl-3-Methylimidazolium Bis(trifluoromethylsulfonyl)imide" Chem. Phys. 2022, 62, 111519. (DOI 10.1016/j.chemphys.2022.111519 ) ⭳ Bib
Uses TRAVIS for RDF, NI , CDF. |
68 |
K. Silva, L. A. Silva, A. M. Pereira, L. C. Bastos, J. C. G. Correia, A. Piçarra, L. Bicalho, N. Lima, I. V. Filippova, L. O. Filippov: "Comparison between Etheramine and Amidoamine (N-[3-(Dimethylamino)propyl]dodecanamide) Collectors: Adsorption Mechanisms on Quartz and Hematite Unveiled by Molecular Simulations" Miner. Eng. 2022, 180, 107470. (DOI 10.1016/j.mineng.2022.107470 ) ⭳ Bib
Uses TRAVIS for RDF, NI , DProf. |
67 |
S. Rozas, M. Atilhan, S. Aparicio: "Bulk Liquid Phase and Interfacial Behavior of Cineole – Based Deep Eutectic Solvents with Regard to Carbon Dioxide" J. Mol. Liq. 2022, 353, 118748. (DOI 10.1016/j.molliq.2022.118748 ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF, CDF, DProf. |
66 |
S. Spittle, D. Poe, B. Doherty, C. Kolodziej, L. Heroux, M. A. Haque, H. Squire, T. Cosby, Y. Zhang, C. Fraenza, S. Bhattacharyya, M. Tyagi, J. Peng, R. A. Elgammal, T. Zawodzinski, M. Tuckerman, S. Greenbaum, B. Gurkan, C. Burda, M. Dadmun, E. J. Maginn, J. Sangoro: "Evolution of Microscopic Heterogeneity and Dynamics in Choline Chloride-Based Deep Eutectic Solvents" Nat. Commun. 2022, 13, 219. (DOI 10.1038/s41467-021-27842-z ) ⭳ Bib
Uses TRAVIS for RDF, NI , CDF, Aggr, MSD. |
65 |
Z. Ge, H. Cheng, G. Zhang, L. Wang, Z. Qi: "Mechanism of Extractive Separation of Light Cycle Oil Using a Deep Eutectic Solvent Composed of Tetrabutylphosphonium Bromide and Levulinic Acid" Energy Fuels 2022, 36 (4), 1854–1862. (DOI 10.1021/acs.energyfuels.1c03856 ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF, DProf. |
64 |
M. Nyepetsi, F. Mbaiwa, O. A. Oyetunji, N. H. de Leeuw: "Understanding the Interactions between Triolein and Cosolvent Binary Mixtures Using Molecular Dynamics Simulations" ACS Omega 2022, 7 (12), 10212–10224. (DOI 10.1021/acsomega.1c06762 ) ⭳ Bib
Uses TRAVIS for RDF, NI , DProf. |
63 |
S. Rozas, N. Alomari, S. Aparicio, M. Atilhan: "Nanoscopic Study on Carvone-Terpene Based Natural Deep Eutectic Solvents" J. Chem. Phys. 2021, 155 (22), 224702. (DOI 10.1063/5.0074823 ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF, CDF. |
62 |
I. Hassan, F. Ferraro, P. Imhof: "Effect of the Hydration Shell on the Carbonyl Vibration in the Ala-Leu-Ala-Leu Peptide" Molecules 2021, 26 (8), 2148. (DOI 10.3390/molecules26082148 ) ⭳ Bib
Uses TRAVIS for RDF, NI , CDF, Power, Spec. |
61 |
J. L. Trenzado, S. Rozas, M. N. Caro, M. Atilhan, S. Aparicio: "A Combined Experimental and Theoretical Study on Diglyme + 1-Alkanol Liquid Mixtures" J. Mol. Liq. 2021, 334, 116048. (DOI 10.1016/j.molliq.2021.116048 ) ⭳ Bib |
60 |
V. Alizadeh, B. Kirchner: "Molecular Level Insight into the Solvation of Cellulose in Deep Eutectic Solvents" J. Chem. Phys. 2021, 155 (8), 84501. (DOI 10.1063/5.0058333 ) ⭳ Bib
Uses TRAVIS for RDF, NI , MSD, Voro, Sankey. |
59 |
M. V. Velarde-Salcedo, J. Sánchez-Badillo, M. Gallo, J. López-Lemus: "Excess Chemical Potential of Thiophene in [C4MIm] [BF4, Cl, Br, CH3COO] Ionic Liquids, Determined by Molecular Simulations" RSC Adv. 2021, 11 (47), 29394–29406. (DOI 10.1039/D1RA04615B ) ⭳ Bib
Uses TRAVIS for RDF, NI , CDF. |
58 |
T. C. Lourenço, M. Ebadi, M. Panzer, D. Brandell, L. Costa: "A Molecular Dynamics Study of a Fully Zwitterionic Copolymer/Ionic Liquid-Based Electrolyte: Li+ Transport Mechanisms and Ionic Interactions" J. Comput. Chem. 2021, 42 (23), 1689–1703. (DOI 10.1002/jcc.26706 ) ⭳ Bib
Uses TRAVIS for RDF, NI , MSD. |
57 |
T. C. Lourenço, L. G. Dias, J. L. F. D. Silva: "Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries" ACS Appl. Energy Mater. 2021, 4 (5), 4444–4458. (DOI 10.1021/acsaem.1c00059 ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF, MSD. |
56 |
T. Méndez-Morales, Z. Li, M. Salanne: "Computational Screening of the Physical Properties of Water-In-Salt Electrolytes" Batter. Supercaps 2021, 4 (4), 646–652. (DOI 10.1002/batt.202000237 ) ⭳ Bib
Uses TRAVIS for RDF, NI , MSD, Domain. |
55 |
L. Esser, R. Macchieraldo, R. Elfgen, M. Sieland, B. M. Smarsly, B. Kirchner: "TiCl4 Dissolved in Ionic Liquid Mixtures from ab initio Molecular Dynamics Simulations" Molecules 2021, 26 (1), 79. (DOI 10.3390/molecules26010079 ) ⭳ Bib
Uses TRAVIS for RDF, NI , Aggr, MSD, Voro, Domain, Power. |
54 |
A. Triolo, F. L. Celso, M. Brehm, V. D. Lisio, O. Russina: "Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization" J. Mol. Liq. 2021, 156, 115750. (DOI 10.1016/j.molliq.2021.115750 ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF, CDF, SFac. |
53 |
V. Alizadeh, L. Esser, B. Kirchner: "How Is CO2 Absorbed into a Deep Eutectic Solvent?" J. Chem. Phys. 2021, 154 (9), 94503. (DOI 10.1063/5.0038093 ) ⭳ Bib
Uses TRAVIS for RDF, NI , CDF, Voro. |
52 |
M. Torkzadeh, M. Moosavi: "Heterogeneity in Microstructures and Dynamics of Dicationic Ionic Liquids with Symmetric and Asymmetric Cations" J. Mol. Liq. 2021, 330, 115632. (DOI 10.1016/j.molliq.2021.115632 ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF, SFac, Aggr, MSD, RDyn, Domain. |
51 |
L. M. L. Daku: "Spin-State Dependence of the Structural and Vibrational Properties of Solvated Iron(II) Polypyridyl Complexes from Aimd Simulations: III. [Fe(TPEn)]Cl2 in Acetonitrile" RSC Adv. 2020, 10 (71), 43343–43357. (DOI 10.1039/D0RA09499D ) ⭳ Bib
Uses TRAVIS for RDF, NI , CDF, Spec. |
50 |
O. Shayestehpour, S. Zahn: "Molecular Features of Reline and Homologous Deep Eutectic Solvents Contributing to Nonideal Mixing Behavior" J. Phys. Chem. B 2020, 124 (35), 7586–7597. (DOI 10.1021/acs.jpcb.0c03091 ) ⭳ Bib |
49 |
A. Triolo, F. L. Celso, N. V. Plechkova, F. Leonelli, S. Gärtner, D. S. Keeble, O. Russina: "Structure of Anisole Derivatives by Total Neutron and X-Ray Scattering: Evidences of Weak C H⋯O and C H⋯π Interactions in the Liquid State" J. Mol. Liq. 2020, 314, 113795. (DOI 10.1016/j.molliq.2020.113795 ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF, CDF, SFac. |
48 |
F. Chen, L. Zhang, Z. Liu, G. Yu: "Cluster Formation and its Role in the Elimination of Azeotrope of the Acetone–Methanol Mixture by Ionic Liquids" Ind. Eng. Chem. Res. 2020, 59 (29), 13271–13282. (DOI 10.1021/acs.iecr.0c01292 ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF, CDF. |
47 |
S. F. Ayatollahi, M. Bahrami, M. H. Ghatee, T. Ghaed-Sharaf: "Simulating the Effect of Anion on Spreading of Nanodroplet and the Monolayer Behavior of Quaternary Ammonium-Based Ionic Liquids on Li(100) and Li(110) Metal Facets" Ind. Eng. Chem. Res. 2020, 59 (37), 16258–16272. (DOI 10.1021/acs.iecr.0c02442 ) ⭳ Bib
Uses TRAVIS for RDF, NI , MSD. |
46 |
T. D. N. Reddy, B. S. Mallik: "Connecting Correlated and Uncorrelated Transport to Dynamics of Ionic Interactions in Cyclic Ammonium-Based Ionic Liquids" J. Phys. Chem. B 2020, 124 (31), 6813–6824. (DOI 10.1021/acs.jpcb.0c00577 ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF, Aggr, MSD. |
45 |
V. Alizadeh, F. Malberg, A. A. H. Pádua, B. Kirchner: "Are there Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from ab initio Molecular Dynamics" J. Phys. Chem. B 2020, 124 (34), 7433–7443. (DOI 10.1021/acs.jpcb.0c04844 ) ⭳ Bib
Uses TRAVIS for RDF, NI , CDF. |
44 |
L. Maritsa, A. Bol, S. Aparicio: "Densification and Tribofilm Formation in Hydrocarbon Nanofluids Induced by MoS2 Nanotubes" J. Mol. Liq. 2020, 311, 113291. (DOI 10.1016/j.molliq.2020.113291 ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF. |
43 |
J. Blasius, R. Elfgen, O. Hollóczki, B. Kirchner: "Glucose in Dry and Moist Ionic Liquid: Vibrational Circular Dichroism, IR, and Possible Mechanisms" Phys. Chem. Chem. Phys. 2020, 22, 10726–10737. (DOI 10.1039/C9CP06798A ) ⭳ Bib
Uses TRAVIS for RDF, NI , Spec. |
42 |
M. H. Dokoohaki, A. R. Zolghadr, A. Klein: "Impact of the Chemical Structure on the Distribution of Neuroprotective N-Alkyl-9H-carbazoles at Octanol/Water Interfaces" New J. Chem. 2020, 44 (4), 1211–1220. (DOI 10.1039/C9NJ04251B ) ⭳ Bib
Uses TRAVIS for RDF, NI , CDF, DProf. |
41 |
L. G. Celia-Silva, P. B. Vilela, P. Morgado, E. F. Lucas, L. F. G. Martins, E. J. M. Filipe: "Preaggregation of Asphaltenes in the Presence of Natural Polymers by Molecular Dynamics Simulation" Energy Fuels 2020, 34 (2), 1581–1591. (DOI 10.1021/acs.energyfuels.9b03703 ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF, Domain. |
40 |
D. S. Dudariev, K. O. Logacheva, Y. V. Kolesnik, O. N. Kalugin: "Interparticle interactions and dynamics in BmimBF4 and LiBF4 solutions in propylene carbonate: MD simulation" V. N. Karazin Kharkiv National University Bulletin. Chemical Series 2019, 33, 54–64. (DOI 10.26565/2220-637X-2019-33-04 ) ⭳ Bib |
39 |
L. M. Lawson Daku: "Spin-State Dependence of the Structural and Vibrational Properties of Solvated Iron(II) Polypyridyl Complexes from AIMD Simulations: II. Aqueous [Fe(TPy)2]Cl2" Phys. Chem. Chem. Phys. 2019, 21 (2), 650–661. (DOI 10.1039/C8CP06671J ) ⭳ Bib
Uses TRAVIS for RDF, NI , CDF, Spec. |
38 |
S. Ebrahimi, M. H. Kowsari: "Fine Probing the Effect of Replacing [PF6]− with [PF3(C2F5)3] − On the Local Structure and Nanoscale Organization of [BMIm]+ -based Ionic Liquids Using MD Simulation" Phys. Chem. Chem. Phys. 2019, 21 (6), 3195–3210. (DOI 10.1039/C8CP07829G ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF, CDF. |
37 |
P. Ray, R. Elfgen, B. Kirchner: "Cation Influence on Heterocyclic Ammonium Ionic Liquids: A Molecular Dynamics Study" Phys. Chem. Chem. Phys. 2019, 21 (8), 4472–4486. (DOI 10.1039/C8CP07683A ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF, CDF, Domain. |
36 |
R. Stefanovic, G. B. Webber, A. J. Page: "Polymer Solvation in Choline Chloride Deep Eutectic Solvents Modulated by the Hydrogen Bond Donor" J. Mol. Liq. 2019, 279, 584–593. (DOI 10.1016/j.molliq.2019.02.004 ) ⭳ Bib |
35 |
M. B. Vraneš, S. Papović, A. Idrissi, N. Zec, T. Panaget, J. Ajduković, S. B. Gadžurić: "New Methylpyridinium Ionic Liquids – Influence of the Position of –CH3 Group on Physicochemical and Structural Properties" J. Mol. Liq. 2019, 283, 208–220. (DOI 10.1016/j.molliq.2019.03.075 ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF, CDF. |
34 |
V. Alizadeh, D. Geller, F. Malberg, P. B. Sánchez, A. A. H. Pádua, B. Kirchner: "Strong Microheterogeneity in Novel Deep Eutectic Solvents" ChemPhysChem 2019, 20 (14), 1786–1792. (DOI 10.1002/cphc.201900307 ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF, CDF, Domain. |
33 |
A. Mariani, M. Bonomo, S. Passerini: "Statistic-Driven Proton Transfer Affecting Nanoscopic Organization in an Ethylammonium Nitrate Ionic Liquid and 1,4-Diaminobutane Binary Mixture: A Steamy Pizza Model" Symmetry 2019, 11 (11), 1425. (DOI 10.3390/sym11111425 ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF, SFac. |
32 |
N. M. Figueiredo, I. V. Voroshylova, V. A. Koverga, E. S. C. Ferreira, M. N. D. S. Cordeiro: "Influence of Alcohols on the Inter-Ion Interactions in Ionic Liquids: A Molecular Dynamics Study" J. Mol. Liq. 2019, 294, 111538. (DOI 10.1016/j.molliq.2019.111538 ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF. |
31 |
T. Giovannini, R. R. Riso, M. Ambrosetti, A. Puglisi, C. Cappelli: "Electronic Transitions for a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles: Linear and Corrected Linear Response Regimes" J. Chem. Phys. 2019, 151 (17), 174104. (DOI 10.1063/1.5121396 ) ⭳ Bib |
30 |
M. B. Vraneš, J. J. Panić, A. S. Tot, S. M. Ostojić, D. D. Četojević-Simin, N. Ž. Janković, S. B. Gadžurić: "Synthesis and Thermophysical Characterization of New Biologically Friendly Agmatine-Based Ionic Liquids and Salts by Experimental and Computational Approach" ACS Sustainable Chem. Eng. 2019, 7 (12), 10773–10783. (DOI 10.1021/acssuschemeng.9b01515 ) ⭳ Bib |
29 |
V. A. Koverga, Y. Smortsova, F.-A. Miannay, O. N. Kalugin, T. Takamuku, P. Jedlovszky, B. A. Marekha, M. N. D. S. Cordeiro, A. Idrissi: "Distance Angle Descriptors of the Interionic and Ion–Solvent Interactions in Imidazolium-Based Ionic Liquid Mixtures with Aprotic Solvents: A Molecular Dynamics Simulation Study" J. Phys. Chem. B 2019, 123 (28), 6065–6075. (DOI 10.1021/acs.jpcb.9b03838 ) ⭳ Bib |
28 |
V. A. Koverga, O. N. Kalugin, F.-A. Miannay, Y. Smortsova, K. Goloviznina, B. A. Marekha, P. Jedlovszky, A. Idrissi: "The Local Structure in the BMImPF6 / Acetonitrile Mixture: The Charge Distribution Effect" Phys. Chem. Chem. Phys. 2018, 20 (34), 21890–21902. (DOI 10.1039/C8CP03546F ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF, CDF. |
27 |
S. Gehrke, M. von Domaros, R. Clark, O. Hollóczki, M. Brehm, T. Welton, A. Luzar, B. Kirchner: "Structure and Lifetimes in Ionic Liquids and Their Mixtures" Faraday Discuss. 2018, 206, 219–245. (DOI 10.1039/C7FD00166E ) ⭳ Bib
Uses TRAVIS for RDF, NI , CDF, Aggr, Domain. |
26 |
L. M. Lawson Daku: "Spin-State Dependence of the Structural and Vibrational Properties of Solvated Iron(II) Polypyridyl Complexes from AIMD Simulations: Aqueous [Fe(bpy)3]Cl2, a Case Study" Phys. Chem. Chem. Phys. 2018, 20 (9), 6236–6253. (DOI 10.1039/C7CP07862E ) ⭳ Bib
Uses TRAVIS for RDF, NI , Power, Spec, NC. |
25 |
M. Brehm, D. Sebastiani: "Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-methylimidazolium Acetate" J. Chem. Phys. 2018, 148 (19), 193802. (DOI 10.1063/1.5010342 ) ⭳ Bib
Uses TRAVIS for RDF, NI , CDF, Aggr, Voro, Power, NC. |
24 |
S. Gehrke, O. Hollóczki: "Hydrogen Bonding of N-Heterocyclic Carbenes in Solution: Mechanisms of Solvent Reorganization" Chem. Eur. J 2018, 24 (45), 11594–11604. (DOI 10.1002/chem.201802286 ) ⭳ Bib
Uses TRAVIS for RDF, NI , CDF, Aggr. |
23 |
L. Gontrani, F. Trequattrini, O. Palumbo, L. Bencivenni, A. Paolone: "New Experimental Evidences Regarding Conformational Equilibrium in Ammonium−bis(trifluoromethanesulfonyl)imide Ionic Liquids" ChemPhysChem 2018, 19 (20), 2776–2781. (DOI 10.1002/cphc.201800442 ) ⭳ Bib |
22 |
S. A. Pylaeva, M. Brehm, D. Sebastiani: "Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effect" Sci. Rep. 2018, 8 (1), 13626. (DOI 10.1038/s41598-018-31935-z ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF, Aggr, MSD, RDyn. |
21 |
S. L. Waite, H. Li, A. J. Page: "NO2 Solvation Structure in Choline Chloride Deep Eutectic Solvents—The Role of the Hydrogen Bond Donor" J. Phys. Chem. B 2018, 122 (15), 4336–4344. (DOI 10.1021/acs.jpcb.8b01508 ) ⭳ Bib |
20 |
B. Milovanović, M. Kojić, M. Petković, M. Etinski: "New Insight into Uracil Stacking in Water from ab initio Molecular Dynamics" J. Chem. Theory Comput. 2018, 14 (5), 2621–2632. (DOI 10.1021/acs.jctc.8b00139 ) ⭳ Bib
Uses TRAVIS for RDF, NI , CDF, Power, Spec. |
19 |
V. Agieienko, C. Hölzl, D. Horinek, R. Buchner: "The Interplay of Methyl-Group Distribution and Hydration Pattern of Isomeric Amphiphilic Osmolytes" J. Phys. Chem. B 2018, 122 (22), 5972–5983. (DOI 10.1021/acs.jpcb.8b01699 ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF. |
18 |
R. Macchieraldo, L. Esser, R. Elfgen, P. Voepel, S. Zahn, B. M. Smarsly, B. Kirchner: "Hydrophilic Ionic Liquid Mixtures of Weakly and Strongly Coordinating Anions with and without Water" ACS Omega 2018, 3 (8), 8567–8582. (DOI 10.1021/acsomega.8b00995 ) ⭳ Bib
Uses TRAVIS for RDF, NI , CDF, Aggr, Voro, Power. |
17 |
U. Kapoor, J. K. Shah: "Molecular Origins of the Apparent Ideal CO2 Solubilities in Binary Ionic Liquid Mixtures" J. Phys. Chem. B 2018, 122 (42), 9763–9774. (DOI 10.1021/acs.jpcb.8b08223 ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF. |
16 |
P. Ray, A. Balducci, B. Kirchner: "Molecular Dynamics Simulations of Lithium-Doped Ionic-Liquid Electrolytes" J. Phys. Chem. B 2018, 122 (46), 10535–10547. (DOI 10.1021/acs.jpcb.8b06022 ) ⭳ Bib
Uses TRAVIS for RDF, NI , Aggr, MSD. |
15 |
V. K. Yadav, M. L. Klein: "Probing the Dynamics of N-Methylacetamide in Methanol via ab initio Molecular Dynamics" Phys. Chem. Chem. Phys. 2017, 19 (20), 12868–12875. (DOI 10.1039/C7CP00690J ) ⭳ Bib
Uses TRAVIS for RDF, NI , CDF, Power, Spec. |
14 |
S. Zahn: "Deep Eutectic Solvents: Similia Similibus Solvuntur?" Phys. Chem. Chem. Phys. 2017, 19 (5), 4041–4047. (DOI 10.1039/C6CP08017K ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF, Aggr. |
13 |
V. Agieienko, D. Horinek, R. Buchner: "Hydration and Self-Aggregation of a Neutral Cosolute from Dielectric Relaxation Spectroscopy and MD Simulations: The Case of 1,3-Dimethylurea" Phys. Chem. Chem. Phys. 2017, 19 (1), 219–230. (DOI 10.1039/C6CP07407C ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF, Aggr. |
12 |
A. Mariani, M. Campetella, C. Fasolato, M. Daniele, F. Capitani, L. Bencivenni, P. Postorino, S. Lupi, R. Caminiti, L. Gontrani: "A Joint Experimental and Computational Study on Ethylammonium Nitrate-Ethylene Glycol 1:1 Mixture. Structural, Kinetic, Dynamic and Spectroscopic Properties" J. Mol. Liq. 2017, 226, 2–8. (DOI 10.1016/j.molliq.2016.08.043 ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF, Aggr. |
11 |
G. Cametti, T. Armbruster, J. Hermann, S. Churakov: "Crystal Structure and Phase Transition in Noelbensonite: A Multi-Methodological Study" Phys. Chem. Miner. 2017, 44 (7), 485–496. (DOI 10.1007/s00269-017-0876-3 ) ⭳ Bib
Uses TRAVIS for RDF, NI , Spec. |
10 |
M. Campetella, M. Macchiagodena, L. Gontrani, B. Kirchner: "Effect of Alkyl Chain Length in Protic Ionic Liquids: An AIMD Perspective" Mol. Phys. 2017, 115 (13), 1582–1589. (DOI 10.1080/00268976.2017.1308027 ) ⭳ Bib
Uses TRAVIS for NI , Aggr. |
9 |
A. Korotkevich, D. S. Firaha, A. A. H. Pádua, B. Kirchner: "Ab initio Molecular Dynamics Simulations of SO2 Solvation in Choline Chloride/Glycerol Deep Eutectic Solvent" Fluid Phase Equilib. 2017, 448, 59–68. (DOI 10.1016/j.fluid.2017.03.024 ) ⭳ Bib |
8 |
T. P. Pollard, T. L. Beck: "Structure and Polarization near the Li+ Ion in Ethylene and Propylene Carbonates" J. Chem. Phys. 2017, 147 (16), 161710. (DOI 10.1063/1.4992788 ) ⭳ Bib
Uses TRAVIS for RDF, NI , CDF. |
7 |
Z. Pouramini, A. Mohebbi, M. H. Kowsari: "Atomistic Insights into the Thermodynamics, Structure, and Dynamics of Ionic Liquid 1-Hexyl-3-methylimidazolium Hexafluorophosphate via Molecular Dynamics Study" J. Mol. Liq. 2017, 246, 39–47. (DOI 10.1016/j.molliq.2017.09.043 ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF. |
6 |
J. Noroozi, A. S. Paluch: "Microscopic Structure and Solubility Predictions of Multifunctional Solids in Supercritical Carbon Dioxide: A Molecular Simulation Study" J. Phys. Chem. B 2017, 121 (7), 1660–1674. (DOI 10.1021/acs.jpcb.6b12390 ) ⭳ Bib
Uses TRAVIS for RDF, NI , SDF, CDF. |
5 |
P. Ray, T. Vogl, A. Balducci, B. Kirchner: "Structural Investigations on Lithium-Doped Protic and Aprotic Ionic Liquids" J. Phys. Chem. B 2017, 121 (20), 5279–5292. (DOI 10.1021/acs.jpcb.7b02636 ) ⭳ Bib
Uses TRAVIS for RDF, NI , CDF. |
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