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A. Triolo, V. V. Chaban, F. Lo Celso, F. Leonelli, M. Vogel, E. Steinrücken, A. D. Giudice, C. Ottaviani, J. A. Kenar, O. Russina: "Oleochemical Carbonates: A Comprehensive Characterization of an Emerging Class of Organic Compounds" J. Mol. Liq. 2023, 369, 120854. (DOI 10.1016/j.molliq.2022.120854 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, SFac, MSD. |
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A. Triolo, F. Lo Celso, O. Russina: "Liquid Structure of a Water-Based, Hydrophobic and Natural Deep Eutectic Solvent: The Case of Thymol-Water. A Molecular Dynamics Study" J. Mol. Liq. 2023, 372, 121151. (DOI 10.1016/j.molliq.2022.121151 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, CDF, SFac, CMat. |
91 |
C. Benito, R. Alcalde, M. Atilhan, S. Aparicio: "High-Pressure Properties of Type V Natural Deep Eutectic Solvents: The Case of Menthol : Thymol" J. Mol. Liq. 2023, 376, 121398. (DOI 10.1016/j.molliq.2023.121398 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, CDF, SFac, MSD, Voro, Domain. |
90 |
J. L. Trenzado, C. Benito, M. A. Escobedo-Monge, M. Atilhan, S. Aparicio: "Cineole – Decanoic Acid Hydrophobic Natural Deep Eutectic Solvent for Toluene Absorption" J. Mol. Liq. 2023, 19, 122036. (DOI 10.1016/j.molliq.2023.122036 ) ⭳ Bib
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89 |
J. L. Trenzado, C. Benito, M. Atilhan, S. Aparicio: "Hydrophobic Deep Eutectic Solvents Based on Cineole and Organic Acids" J. Mol. Liq. 2023, 377, 121322. (DOI 10.1016/j.molliq.2023.121322 ) ⭳ Bib
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88 |
M. Moosavi, M. Torkzadeh, A. Nikpour: "Physisorption of Biodegradable Choline-Based Ionic Liquids (CBILs) and their Aqueous Solutions on 2D Titanium Carbide (MXene) Nanosheets As Promising Media in Energy Storage Systems" J. Mol. Liq. 2023, 382, 121768. (DOI 10.1016/j.molliq.2023.121768 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, DProf, Aggr, RDyn. |
87 |
K. Shimizu, M. Watanabe, J. N. C. Lopes, A. A. de Freitas: "The Heterogeneous Nature of the Lithium-Ion Diffusion in Highly Concentrated Sulfolane-Based Liquid Electrolytes" J. Mol. Liq. 2023, 382, 121983. (DOI 10.1016/j.molliq.2023.121983 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SFac, Aggr, MSD, CMat. |
86 |
A. Maletta, A. Gutiérrez, P. J. Tan, J. Springstead, S. Aparicio, M. Atilhan: "Separation of Phenolic Compounds from Water by Using Monoterpenoid and Fatty Acid Based Hydrophobic Deep Eutectic Solvents" J. Mol. Liq. 2023, 381, 121806. (DOI 10.1016/j.molliq.2023.121806 ) ⭳ Bib
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85 |
M. Hercigonja, B. Milovanovic, M. Etinski, M. Petkovic: "Decorated Crown Ethers as Selective Ion Traps: Solvent’s Role in Crown’s Preference Towards a Specific Ion" J. Mol. Liq. 2023, 381, 121791. (DOI 10.1016/j.molliq.2023.121791 ) ⭳ Bib
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84 |
A. Gutiérrez, A. Maletta, S. Aparicio, M. Atilhan: "A Theoretical Study of Low Concentration Per- and Polyfluoroalkyl Substances (PFAS) Remediation from Wastewater by Novel Hydrophobic Deep Eutectic Solvents (HDES) Extraction Agents" J. Mol. Liq. 2023, 383, 122101. (DOI 10.1016/j.molliq.2023.122101 ) ⭳ Bib
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83 |
I. Vettori, M. Macchiagodena, M. Pagliai, G. Bassu, E. Fratini, P. Baglioni: "Conformational and Solvent Effects in Structural and Spectroscopic Properties of 2-Hydroxyethyl Methacrylate and Acrylic Acid" J. Mol. Liq. 2022, 360, 119428. (DOI 10.1016/j.molliq.2022.119428 ) ⭳ Bib
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82 |
S. D. Muzio, A. Paolone, O. Russina, F. Ramondo: "Phenol-Cyclohexanol Eutectic Mixtures: Phase Diagram and Microscopic Structure by Experimental and Computational Studies" J. Mol. Liq. 2022, 360, 119492. (DOI 10.1016/j.molliq.2022.119492 ) ⭳ Bib
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81 |
H. Moradi, N. Farzi: "The Investigation of Deep Eutectic Electrolyte Based on Choline Chloride: Ethylene Glycol in 1:3 m Ratio and Lithium Hexafluorophosphate Salt for Application in Lithium-Ion Batteries" J. Mol. Liq. 2022, 360, 119476. (DOI 10.1016/j.molliq.2022.119476 ) ⭳ Bib
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80 |
J. Yao, L. Xiao, C. Li, B. Wang, Y. Chen, X. Yan, Z. Cui: "Exploration of the Multiscale Interaction Mechanism between Natural Deep Eutectic Solvents and Silybin by QC Calculation and MD Simulation" J. Mol. Liq. 2022, 363, 119768. (DOI 10.1016/j.molliq.2022.119768 ) ⭳ Bib
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79 |
D. K. Panda, B. L. Bhargava: "Effect of Hydration on Intermolecular Interactions in Tetrabutylammonium Chloride Based Deep Eutectic Solvents" J. Mol. Liq. 2022, 363, 119959. (DOI 10.1016/j.molliq.2022.119959 ) ⭳ Bib
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78 |
Z. O. Memar, M. Moosavi: "A Combined QTAIM, DFT and Molecular Dynamics Study on the Nanoscale Dynamical and Structural Organization of Imidazolium-Based Dicationic Ionic Liquids" J. Mol. Liq. 2022, 365, 120186. (DOI 10.1016/j.molliq.2022.120186 ) ⭳ Bib
Uses TRAVIS for SDF, CDF, Aggr, MSD, Domain. |
77 |
A. Gutiérrez, S. Rozas, P. Hernando, R. Alcalde, M. Atilhan, S. Aparicio: "A Theoretical Study of CO2 Capture by Highly Hydrophobic Type III Deep Eutectic Solvents" J. Mol. Liq. 2022, 366, 120285. (DOI 10.1016/j.molliq.2022.120285 ) ⭳ Bib
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H. Niemöller, J. Blasius, O. Hollóczki, B. Kirchner: "How Do Alternative Amino Acids Behave in Water? A Comparative ab initio Molecular Dynamics Study of Solvated a-Amino Acids and a-Amino Amidines" J. Mol. Liq. 2022, 367, 120282. (DOI 10.1016/j.molliq.2022.120282 ) ⭳ Bib
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F. Chen, Z. Liu, G. Yu: "Modulating Water Cluster Formation by the Hydrophilicity of Mixed Ionic Liquids" J. Mol. Liq. 2022, 368, 120766. (DOI 10.1016/j.molliq.2022.120766 ) ⭳ Bib
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F. Lo Celso, G. Barone, L. Maiuolo, V. Algieri, C. Cretu, P. Calandra: "Dissolution of Nitrones in Alkylphosphates: A Structural Study" J. Mol. Liq. 2022, 367, 120517. (DOI 10.1016/j.molliq.2022.120517 ) ⭳ Bib
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73 |
N. Aguilar, R. Barros, J. A. Tamayo-Ramos, S. Martel, A. Bol, M. Atilhan, S. Aparicio: "Carbon Nanomaterials with Thymol + Menthol Type V Natural Deep Eutectic Solvent: From Surface Properties to Nano-Venturi Effect through Nanopores" J. Mol. Liq. 2022, 368, 120637. (DOI 10.1016/j.molliq.2022.120637 ) ⭳ Bib
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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
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C. V. M. Silva, J. R. C. Santos, M. M. Rodrigo, A. C. F. Ribeiro, A. J. M. Valente, P. E. Abreu, J. M. C. Marques, M. A. Esteso: "On the Transport and Dynamics of Disaccharides: H-Bonding Effect in Sucrose and Sucralose" J. Mol. Liq. 2022, 345, 117855. (DOI 10.1016/j.molliq.2021.117855 ) ⭳ Bib
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70 |
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. |
69 |
X. Liu, J. Xing, M. Sun, Z. Su, Z. Chen, Y. Wang, P. Cui: "Phase Behavior and Extraction Mechanism of Methanol-n-Hexane Separation Using Choline-Based Deep Eutectic Solvent" J. Mol. Liq. 2022, 345, 118204. (DOI 10.1016/j.molliq.2021.118204 ) ⭳ Bib
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R. Tomaš, Z. Kinart, A. Tot, S. Papović, T. T. Borović, M. Vraneš: "Volumetric Properties, Conductivity and Computation Analysis of Selected Imidazolium Chloride Ionic Liquids in Ethylene Glycol" J. Mol. Liq. 2022, 345, 118178. (DOI 10.1016/j.molliq.2021.118178 ) ⭳ Bib
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A. Triolo, A. Paolone, A. Sarra, F. Trequattrini, O. Palumbo, G. BattistaAppetecchi, F. Lo 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
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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. |
65 |
Q. Li, Y. Dong, K. D. Hammond, C. Wan: "Revealing the Role of Hydrogen Bonding Interactions and Supramolecular Complexes in Lignin Dissolution by Deep Eutectic Solvents" J. Mol. Liq. 2021, 344, 117779. (DOI 10.1016/j.molliq.2021.117779 ) ⭳ Bib
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T. N. Ramos, O. Hollóczki, B. Kirchner, B. Champagne: "Self-Aggregation of Stilbazolium Ion Pairs in Liquid Chloroform. A Molecular Dynamics Study" J. Mol. Liq. 2021, 344, 117735. (DOI 10.1016/j.molliq.2021.117735 ) ⭳ Bib
Uses TRAVIS for Voro, Domain. |
63 |
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
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62 |
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
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C. Li, A. Li, X. Cha, Q. Liu, J. Gao, D. Xu, Y. Ma, L. Zhang: "Comprehensive Evaluation of the Role of Phenolate Based Ionic Liquid on Extracting Pyrrole from Diverse Sources: A Combined Molecular Dynamics Simulation Study and Experiment Validation" J. Mol. Liq. 2021, 334, 116525. (DOI 10.1016/j.molliq.2021.116525 ) ⭳ Bib
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D. K. Panda, B. L. Bhargava: "Intermolecular Interactions in Tetrabutylammonium Chloride Based Deep Eutectic Solvents: Classical Molecular Dynamics Studies" J. Mol. Liq. 2021, 335, 116139. (DOI 10.1016/j.molliq.2021.116139 ) ⭳ Bib
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A. Szabadi, R. Elfgen, R. Macchieraldo, F. L. Kearns, H. L. Woodcock, B. Kirchner, C. Schröder: "Comparison between ab initio and Polarizable Molecular Dynamics Simulations of 1-Butyl-3-methylimidazolium Tetrafluoroborate and Chloride in Water" J. Mol. Liq. 2021, 337, 116521. (DOI 10.1016/j.molliq.2021.116521 ) ⭳ Bib
Uses TRAVIS for RDF, MSD, Spec. |
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A. Gutiérrez, M. Atilhan, S. Aparicio: "Molecular Dynamics Study on Water Confinement in Deep Eutectic Solvents" J. Mol. Liq. 2021, 339, 116758. (DOI 10.1016/j.molliq.2021.116758 ) ⭳ Bib
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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
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56 |
A. K. Sieradzan, C. Czaplewski, A. Bielicka-Giełdoń, M. Bobrowski, A. Giełdoń: "Theoretical Investigation of the Structural Insights of the Interactions of γ-Fe2O3 Nanoparticle with (EMIm TFSI) Ionic Liquid" J. Mol. Liq. 2021, 340, 117198. (DOI 10.1016/j.molliq.2021.117198 ) ⭳ Bib
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J. R. C. Santos, P. E. Abreu, J. M. C. Marques: "Calculation of Diffusion Coefficients of Pesticides by Employing Molecular Dynamics Simulations" J. Mol. Liq. 2021, 340, 117106. (DOI 10.1016/j.molliq.2021.117106 ) ⭳ Bib
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V. H. Paschoal, M. C. C. Ribeiro: "Structure and Dynamics of Aromatic and Alkyl Substituted Imidazolium-Based Ionic Liquids" J. Mol. Liq. 2021, 340, 117285. (DOI 10.1016/j.molliq.2021.117285 ) ⭳ Bib
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A. Triolo, F. Lo 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. |
52 |
L. Maritsa, S. Martel, R. Barros, A. Bol, S. Aparicio: "Additivation of MoS2 Nanosheets to Synthetic Poly-Alpha-Olefins Base Oils: A Theoretical Study of Nanolubrication" J. Mol. Liq. 2021, 25, 115881. (DOI 10.1016/j.molliq.2021.115881 ) ⭳ Bib
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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
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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
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49 |
M. Atilhan, A. Cincotti, S. Aparicio: "Nanoscopic Characterization of Type Li Porous Liquid and Its Use for CO2 Absorption from Molecular Simulation" J. Mol. Liq. 2021, 330, 115660. (DOI 10.1016/j.molliq.2021.115660 ) ⭳ Bib
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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. |
47 |
M. Stasiulewicz, A. Panuszko, M. Śmiechowski, P. Bruździak, P. Maszota, J. Stangret: "Effect of Urea and Glycine Betaine on the Hydration Sphere of Model Molecules for the Surface Features of Proteins" J. Mol. Liq. 2021, 324, 115090. (DOI 10.1016/j.molliq.2020.115090 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, Spec. |
46 |
M. S. Rodríguez-Barrios, A. Rodríguez-Fortea, L. M. Varela, D. Salavera, M. S. Larrechi, A. Coronas: "Structural and Quantitative Analysis of Water Association in Ethylammonium Nitrate Mixtures Using Soft Modeling Resolution of NIR Spectra and Molecular Dynamics Simulations" J. Mol. Liq. 2021, 327, 114789. (DOI 10.1016/j.molliq.2020.114789 ) ⭳ Bib
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45 |
Z. Zhang, X. Liu, D. Yao, Z. Ma, J. Zhao, W. Zhang, P. Cui, M. Yixin, Z. Zhu, Y. Wang: "Molecular Kinetic Extraction Mechanism Analysis of 1-Butanol from n-Heptane-1-Butanol by Choline-Based DESs as Extractants" J. Mol. Liq. 2021, 322, 114665. (DOI 10.1016/j.molliq.2020.114665 ) ⭳ Bib
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44 |
J. Rajbangshi, S. Banerjee, P. K. Ghorai, R. Biswas: "Cosolvent Polarity Dependence of Solution Structure in [BMIm] [PF6] + Acetonitrile/1,4-Dioxane/Hexane Binary Mixtures: Insights from Composition Dependent Voronoi Polyhedra Analyses, Iso-Surfaces and Radial Distribution Functions" J. Mol. Liq. 2020, 317, 113746. (DOI 10.1016/j.molliq.2020.113746 ) ⭳ Bib
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F. Mbaiwa, M. Nyepetsi: "Molecular Dynamics and Density Functional Theory Studies of Γ-Butyrolactone (GBL) + Ethanol and Γ-Valerolactone (GVL) + Ethanol Liquid Mixtures" J. Mol. Liq. 2020, 319, 114128. (DOI 10.1016/j.molliq.2020.114128 ) ⭳ Bib
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S. Borah, P. P. Kumar: "Hydration Structure of As–III Aqueous Solutions from ab initio Molecular Dynamics Simulations" J. Mol. Liq. 2020, 318, 114056. (DOI 10.1016/j.molliq.2020.114056 ) ⭳ Bib
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I. D. Zakiryanova, D. O. Zakiryanov: "Ab initio Molecular Dynamics Simulations and Raman Spectra of the YbCl3 - KCl and Yb2O3 - YbCl3 - KCl Ionic Melts" J. Mol. Liq. 2020, 318, 114054. (DOI 10.1016/j.molliq.2020.114054 ) ⭳ Bib
Uses TRAVIS for Power. |
40 |
A. Triolo, F. Lo 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. |
39 |
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
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38 |
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
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37 |
S. Borah: "Spatially Resolved Hydration Shells and Dynamics of Different Sulfur Species in Water from First-Principle Molecular Dynamics Simulations" J. Mol. Liq. 2020, 312, 113387. (DOI 10.1016/j.molliq.2020.113387 ) ⭳ Bib
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36 |
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. |
35 |
M. Soleymanibrojeni, H. Shi, F. Liu, E.-H. Han: "Water in Confinement of Epoxy Layer and Hydroxylated (001) γ-Alumina: An Atomistic Simulation View" J. Mol. Liq. 2020, 307, 112976. (DOI 10.1016/j.molliq.2020.112976 ) ⭳ Bib
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34 |
E. S. C. Ferreira, I. V. Voroshylova, N. M. Figueiredo, C. M. Pereira, M. N. D. S. Cordeiro: "Computational and Experimental Study of Propeline: A Choline Chloride Based Deep Eutectic Solvent" J. Mol. Liq. 2020, 298, 111978. (DOI 10.1016/j.molliq.2019.111978 ) ⭳ Bib
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33 |
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
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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
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31 |
H. N. Dilip, D. Chakraborty: "Effect of Cosolvents in the Preferential Binding Affinity of Water in Aqueous Solutions of Amino Acids and Amides" J. Mol. Liq. 2020, 300, 112375. (DOI 10.1016/j.molliq.2019.112375 ) ⭳ Bib
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30 |
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
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29 |
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. |
28 |
T. R. Kartha, B. S. Mallik: "Revisiting LiClO4 as an Electrolyte for Li-Ion Battery: Effect of Aggregation Behavior on Ion-Pairing Dynamics and Conductance" J. Mol. Liq. 2020, 302, 112536. (DOI 10.1016/j.molliq.2020.112536 ) ⭳ Bib
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27 |
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
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26 |
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
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25 |
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. |
24 |
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. |
23 |
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. |
22 |
M. Fakhraee: "Amino Acid Ionic Liquids Based on Imidazolium-Hydroxyl Functionalized Cation: New Insight from Molecular Dynamics Simulations" J. Mol. Liq. 2019, 279, 51–62. (DOI 10.1016/j.molliq.2019.01.109 ) ⭳ Bib
Uses TRAVIS for SDF. |
21 |
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. |
20 |
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. |
19 |
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. |
18 |
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. |
17 |
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. |
16 |
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. |
15 |
A. M. Sampaio, E. E. Fileti, L. J. A. Siqueira: "Atomistic Study of the Physical Properties of Sulfonium-Based Ionic Liquids as Electrolyte for Supercapacitors" J. Mol. Liq. 2019, 296, 112065. (DOI 10.1016/j.molliq.2019.112065 ) ⭳ Bib
Uses TRAVIS for SDF. |
14 |
E. A. Vázquez-Montelongo, G. A. Cisneros, H. M. Flores-Ruiz: "Multipolar/Polarizable Molecular Dynamics Simulations of Liquid–Liquid Extraction of Benzene from Hydrocarbons Using Ionic Liquids" J. Mol. Liq. 2019, 296, 111846. (DOI 10.1016/j.molliq.2019.111846 ) ⭳ Bib
Uses TRAVIS for SDF. |
13 |
S. Agrawal, H. K. Kashyap: "Structures of Binary Mixtures of Ionic Liquid 1-Butyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide with Primary Alcohols: The Role of Hydrogen-Bonding" J. Mol. Liq. 2018, 261, 337–349. (DOI 10.1016/j.molliq.2018.03.124 ) ⭳ Bib
Uses TRAVIS for SDF. |
12 |
N. Zec, A. Idrissi, M. Bešter-Rogač, M. B. Vraneš, S. B. Gadžurić: "Insights into Interactions between 1-Butyl-3-methylimidazolium Dicyanamide and Molecular Solvents: Γ-Valerolactone, Γ-Butyrolactone and Propylene Carbonate. Volumetric Properties and MD Simulations" J. Mol. Liq. 2018, 268, 481–489. (DOI 10.1016/j.molliq.2018.07.079 ) ⭳ Bib
Uses TRAVIS for CDF. |
11 |
M. Pezeshki, M. H. Ghatee: "Properties Investigation of Protic Morpholinium-Based Ionic Liquids by Molecular Dynamics Simulation and Quantum Chemical Calculations" J. Mol. Liq. 2018, 272, 554–564. (DOI 10.1016/j.molliq.2018.09.053 ) ⭳ Bib
Uses TRAVIS for SDF. |
10 |
A. Giełdoń, M. Bobrowski, A. Bielicka-Giełdoń, C. Czaplewski: "Theoretical Calculation of the Physico-Chemical Properties of 1-Butyl-4-methylpyridinium Based Ionic Liquids" J. Mol. Liq. 2017, 225, 467–474. (DOI 10.1016/j.molliq.2016.11.087 ) ⭳ Bib
Uses TRAVIS for SDF. |
9 |
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. |
8 |
O. W. Kgagodi, F. Mbaiwa: "Molecular Dynamics Study of 2,2′-Difurylmethane and n-Propanol Binary Mixture" J. Mol. Liq. 2017, 227, 366–372. (DOI 10.1016/j.molliq.2016.10.128 ) ⭳ Bib
Uses TRAVIS. |
7 |
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. |
6 |
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. |
5 |
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. |
4 |
S. Biswas, B. S. Mallik: "Aqueous Solvation of an Amide Molecule from First Principles Molecular Simulations: Structure, Hydrogen Bond Dynamics and Spectral Signature" J. Mol. Liq. 2015, 212, 941–946. (DOI 10.1016/j.molliq.2015.11.005 ) ⭳ Bib
Uses TRAVIS for CDF. |
3 |
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. |
2 |
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. |
1 |
P. J. di Dio: "Thermal Stability of Water up to Super-Critical States: Application of the Singular Value Decomposition and Grund Functions" J. Mol. Liq. 2013, 187, 206–217. (DOI 10.1016/j.molliq.2013.07.013 ) ⭳ Bib
Uses TRAVIS for SDF. |