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M. Abbaspour: "Polyoxometalate Ionic Liquid between Graphene Oxide Surfaces as a New Membrane in the Desalination Process: A Molecular Dynamics Study" Phys. Chem. Chem. Phys. 2023, 25, 13654–13664. (DOI 10.1039/D2CP05486H ) ⭳ Bib |
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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
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N. Rivero, M. C. Daza, M. Doerr: "Effect of the CER[NP]:CER[AP] a Ratio on the Structure of a Stratum Corneum Model Lipid Matrix - A Molecular Dynamics Study" Chem. Phys. Lipids 2023, 250, 105259. (DOI 10.1016/j.chemphyslip.2022.105259 ) ⭳ Bib
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M. Torkzadeh, M. Moosavi: "CO2 Capture Using Dicationic Ionic Liquids (DILs): Molecular Dynamics and DFT-IR Studies on the Role of Cations" J. Chem. Phys. 2023, 158 (2), 24503. (DOI 10.1063/5.0131507 ) ⭳ Bib
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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
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Y. Nishimura, H. Nakai: "Species-Selective Nanoreactor Molecular Dynamics Simulations Based on Linear-Scaling Tight-Binding Quantum Chemical Calculations" J. Chem. Phys. 2023, 158 (5), 54106. (DOI 10.1063/5.0132573 ) ⭳ Bib |
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M. Abbaspour, F. Fotourechi, H. Akbarzadeh, S. Salemi: "Investigation of Small Inhibitor Effects on Methane Hydrate Formation in a Carbon Nanotube Using Molecular Dynamics Simulation" RSC Adv. 2023, 13 (10), 6800–6807. (DOI 10.1039/D2RA06518E ) ⭳ Bib |
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W. W. A. van Ekeren, M. Albuquerque, G. Ek, R. Mogensen, W. R. Brant, L. T. Costa, D. Brandell, R. Younesi: "A Comparative Analysis of the Influence of Hydrofluoroethers as Diluents on Solvation Structure and Electrochemical Performance in Non-Flammable Electrolytes" J. Mater. Chem.A 2023, 11 (8), 4111–4125. (DOI 10.1039/D2TA08404J ) ⭳ Bib
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S. Rozas, L. Zamora, C. Benito, M. Atilhan, S. Aparicio: "A Study on Monoterpenoid-Based Natural Deep Eutectic Solvents" Green Chem. Eng. 2023, 4 (1), 99–114. (DOI 10.1016/j.gce.2022.05.005 ) ⭳ Bib
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H. Marques, J. N. C. Lopes, A. A. de Freitas, K. Shimizu: "The Nanostructure of Alkyl-Sulfonate Ionic Liquids: Two 1-Alkyl-3-methylimidazolium Alkyl-Sulfonate Homologous Series" Molecules 2023, 28 (5), 2094. (DOI 10.3390/molecules28052094 ) ⭳ Bib
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E. Sookhaki, A. R. Zolghadr, M. Namazian: "The Effect of Various Partial Atomic Charges on the Bulk and Liquid/Vacuum Interface Properties of Iodobenzene Derivatives at their Melting Points" J. Mol. Graph. Model. 2023, 119, 108400. (DOI 10.1016/j.jmgm.2022.108400 ) ⭳ Bib
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C. Fan, Y. Shan, Y. Yin, X. Cao: "Special Structural and Dynamical Interplay of Cyano-Based Novel Deep Eutectic Solvents" New J. Chem. 2023, 47 (11), 5356–5366. (DOI 10.1039/D2NJ05274A ) ⭳ Bib
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E. Roos, D. Sebastiani, M. Brehm: "A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc]/Water Mixtures" Phys. Chem. Chem. Phys. 2023, 25 (12), 8755–8766. (DOI 10.1039/D2CP05636D ) ⭳ Bib
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P. Zaby, J. Blasius, A. K. Müller, S. P. Nolan, O. Hollóczki: "Liquid Dynamics Determine Transition Metal-N-Heterocyclic Carbene Complex Formation" Chem. Eur. J. 2023, 29 (18), e202203636. (DOI 10.1002/chem.202203636 ) ⭳ Bib |
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A. Khot, R. K. Lindsey, J. P. Lewicki, A. Maiti, N. Goldman, M. P. Kroonblawd: "United Atom and Coarse Grained Models for Crosslinked Polydimethylsiloxane with Applications to the Rheology of Silicone Fluids" Phys. Chem. Chem. Phys. 2023, 25 (13), 9669–9684. (DOI 10.1039/D2CP04920A ) ⭳ Bib
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Q. Yi, X. Hao, X. Li, H. Dong, L. Sun: "Effect of TiO2 Nanoparticles on the Mass Transfer Process of Absorption of Toluene: Experimental Investigation and Molecular Dynamics Simulation" J. Environ. Chem. Eng. 2023, 11 (2), 109474. (DOI 10.1016/j.jece.2023.109474 ) ⭳ Bib
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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
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L. Meng, Y. Zhu, M. Zhu, G. Wu, W. Guo, C. Geng, N. Li, R. Feng, H. Zhang, Q. Guo, H. Bai: "Exploring Depolymerization Mechanism and Complex Reaction Networks of Aromatic Structures in Chemical Looping Combustion Via ReaxFF MD Simulations" J. Energy Inst. 2023, 107, 101180. (DOI 10.1016/j.joei.2023.101180 ) ⭳ Bib |
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J. V. L. Mota, M. Albuquerque, D. Brandell, L. T. Costa: "Exploring Structural and Dynamical Properties of Polymer-Ionic Liquid Ternary Electrolytes for Sodium Ion Batteries" Electrochim. Acta 2023, 4, 142635. (DOI 10.1016/j.electacta.2023.142635 ) ⭳ Bib
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R. Ghosh, C. Parida, S. Chowdhuri: "Hydrogen Bonding Behavior of Ethanol-Trifluoroethanol Binary Mixtures and Its Effects on the Water Structure and Dynamics in Ternary Aqueous-Ethanol-Trifluoroethanol Solutions" Chem. Phys. 2023, 225, 111956. (DOI 10.1016/j.chemphys.2023.111956 ) ⭳ Bib
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T. Kunze, C. Dreßler, D. Sebastiani: "Secondary Structure Formation in Hybrid Synthetic/Peptide Polymers: Insights from Molecular Dynamics Simulations" Macromol. Theory Simul. 2023, 32 (3), 2200070. (DOI 10.1002/mats.202200070 ) ⭳ Bib
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D. Maji, N. C. Maity, R. Biswas: "Structure and Dynamics of a Glucose-Based Cryoprotectant Mixture: A Computer Simulation Study" Theor. Chem. Acc. 2023, 142, 43. (DOI 10.1007/s00214-023-02986-x ) ⭳ Bib
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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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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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Y. Su, J. Vekeman, F. S. Brigiano, E. P. Hessou, Y. Zhao, D. Sorgeloos, M. Raes, T. Hauffman, K. Li, F. Tielens: "A Molecular Understanding of Citrate Adsorption on Calcium Oxalate Polyhydrates" Phys. Chem. Chem. Phys. 2023, 25 (17), 12148–12156. (DOI 10.1039/D2CP04451J ) ⭳ Bib |
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A. Soltanabadi: "Molecular Simulations of Thermodynamic Properties of Trigeminal Tri-Cationic Ionic Liquids: Number of Rings and Anion Type Effects" Struct. Chem. 2023, 34 (3), 945–958. (DOI 10.1007/s11224-022-02044-5 ) ⭳ Bib
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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
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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
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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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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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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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T. Bourke, K. P. Gregory, A. J. Page: "Hofmeister Effects Influence Bulk Nanostructure in a Protic Ionic Liquid" J. Colloid Interface Sci. 2023, 645, 420–428. (DOI 10.1016/j.jcis.2023.04.052 ) ⭳ Bib
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M. Mohan, B. A. Simmons, K. L. Sale, S. Singh: "Multiscale Molecular Simulations for the Solvation of Lignin in Ionic Liquids" Sci. Rep. 2023, 13, 271. (DOI 10.1038/s41598-022-25372-2 ) ⭳ Bib |
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R. Berthin, A. Serva, O. Fontaine, M. Salanne: "Nanostructural Organization in a Biredox Ionic Liquid" J. Phys. Chem. Lett. 2023, 14 (1), 101–106. (DOI 10.1021/acs.jpclett.2c03330 ) ⭳ Bib
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A. Biswas, B. S. Mallik: "Direct Correlation between Short-Range Vibrational Spectral Diffusion and Localized Ion-Cage Dynamics of Water-in-Salt Electrolytes" J. Phys. Chem. B 2023, 127 (1), 236–248. (DOI 10.1021/acs.jpcb.2c04391 ) ⭳ Bib
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K. Goloviznina, M. Salanne: "Electrochemical Properties and Local Structure of the Tempo/Tempo+ Redox Pair in Ionic Liquids" J. Phys. Chem. B 2023, 127 (3), 742–756. (DOI 10.1021/acs.jpcb.2c07238 ) ⭳ Bib
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K. P. Ghanta, S. Mondal, T. Hajari, S. Bandyopadhyay: "Impact of an Ionic Liquid on Amino Acid Side Chains: A Perspective from Molecular Simulation Studies" J. Chem. Inf. Model. 2023, 63 (3), 959–972. (DOI 10.1021/acs.jcim.2c01310 ) ⭳ Bib
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A. A. Timralieva, I. V. Moskalenko, P. V. Nesterov, V. V. Shilovskikh, A. S. Novikov, E. A. Konstantinova, A. I. Kokorin, E. V. Skorb: "Melamine Barbiturate as a Light-Induced Nanostructured Supramolecular Material for a Bioinspired Oxygen and Organic Radical Trap and Stabilization" ACS Omega 2023, 8 (9), 8276–8284. (DOI 10.1021/acsomega.2c06510 ) ⭳ Bib
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F. Zhang, W. Zheng, F. Yang, Z. Ma, W. Sun, L. Zhao: "Understanding the Reaction Kinetics and Microdynamics between Methylimidazole and Alkyl Thiocyanate for Ionic Liquid Synthesis through Experiments and Theoretical Calculation" Ind. Eng. Chem. Res. 2023, 62 (9), 3889–3897. (DOI 10.1021/acs.iecr.2c04323 ) ⭳ Bib
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A. Malik, H. K. Kashyap: "Solvation Shell Structures of Ammonia in Reline and Ethaline Deep Eutectic Solvents" J. Phys. Chem. B 2023, 127 (11), 2499–2510. (DOI 10.1021/acs.jpcb.2c07929 ) ⭳ Bib
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Dhananjay, B. S. Mallik: "Cage Dynamics-Mediated High Ionic Transport in Li-O2 Batteries with a Hybrid Aprotic Electrolyte: LiTFSI, Sulfolane, and N,N-Dimethylacetamide" J. Phys. Chem. B 2023, 127 (13), 2991–3000. (DOI 10.1021/acs.jpcb.2c07829 ) ⭳ Bib
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R. Clark, J. Ávila, M. C. Gomes, A. A. H. Padua: "Solvation Environments in Porous Ionic Liquids Determine Selectivity in CO2 Conversion to Cyclic Carbonates" J. Phys. Chem. B 2023, 127 (14), 3266–3277. (DOI 10.1021/acs.jpcb.2c08788 ) ⭳ Bib
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G. D. Barbosa, J. E. Bara, C. H. Turner: "Molecular Simulation of Glycerol-Derived Triether Podands for Lithium Ion Solvation" Phys. Chem. Chem. Phys. 2022, 24 (16), 9459–9466. (DOI 10.1039/D2CP00646D ) ⭳ Bib
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F. Khorrami, M. H. Kowsari: "Tracing the Origin of Heterogeneities in the Local Structure and Very Sluggish Dynamics of [Cho][Gly] Ionic Liquid Confined between Rutile and Graphite Slit Nanopores: A MD Study" J. Chem. Phys. 2022, 156 (21), 214701. (DOI 10.1063/5.0092381 ) ⭳ Bib
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M. Devi, S. Paul: "The Chaotropic Effect of Ions on the Self-Aggregating Propensity of Whitlock's Molecular Tweezers" Phys. Chem. Chem. Phys. 2022, 24 (23), 14452–14471. (DOI 10.1039/D2CP00033D ) ⭳ Bib
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X. Liu, A. Mariani, T. Diemant, M. E. D. Pietro, X. Dong, M. Kuenzel, A. Mele, S. Passerini: "Difluorobenzene-Based Locally Concentrated Ionic Liquid Electrolyte Enabling Stable Cycling of Lithium Metal Batteries with Nickel-Rich Cathode" Adv. Energy Mater. 2022, 12 (25), 2200862. (DOI 10.1002/aenm.202200862 ) ⭳ Bib
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G. D. Barbosa, C. H. Turner: "Molecular-Level Solvation and Selectivity Behavior of Na+, K+, and Li+ within Glycerol-Derived Solvents" Chem. Eng. Sci. 2022, 16, 117992. (DOI 10.1016/j.ces.2022.117992 ) ⭳ Bib
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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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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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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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J. Han, M. Zarrabeitia, A. Mariani, M. Kuenzel, A. Mullaliu, A. Varzi, S. Passerini: "Concentrated Electrolytes Enabling Stable Aqueous Ammonium-Ion Batteries" Adv. Mater. 2022, 34 (32), 2201877. (DOI 10.1002/adma.202201877 ) ⭳ Bib
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J. Han, A. Mariani, M. Zarrabeitia, Z. Jusys, R. J. Behm, A. Varzi, S. Passerini: "Zinc-Ion Hybrid Supercapacitors Employing Acetate-Based Water-in-Salt Electrolytes" Small 2022, 18 (31), 2201563. (DOI 10.1002/smll.202201563 ) ⭳ Bib
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A. Kundu, Y. Song, G. Galli: "Influence of Nuclear Quantum Effects on the Electronic Properties of Amorphous Carbon" Proc. Natl. Acad. Sci. 2022, 119 (31), e2203083119. (DOI 10.1073/pnas.2203083119 ) ⭳ Bib |
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A. Triolo, F. Lo Celso, J. Perez, O. Russina: "Solubility and Solvation Features of Native Cyclodextrins in 1-Ethyl-3-methylimidazolium Acetate" Carbohydr. Polym. 2022, 291, 119622. (DOI 10.1016/j.carbpol.2022.119622 ) ⭳ Bib
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Q. Luo, B. Yoon, H. Gao, J. Lv, G. S. Hwang, M. Xiao, Z. Liang: "Combined Experimental and Computational Study on the Promising Monoethanolamine + 2-(Ethylamino)ethano + Sulfolane Biphasic Aqueous Solution for CO2 Absorption" Chem. Eng. J. 2022, 446, 136674. (DOI 10.1016/j.cej.2022.136674 ) ⭳ Bib
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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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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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M. Mohan, N. Kumar, V. V. Goud, B. A. Simmons, K. L. Sale, J. M. Gladden, S. Singh, T. Banerjee: "Effect of Cosolvent on the Solubility of Glucose in Ionic Liquids: Experimental and Molecular Dynamics Simulations" Fluid Phase Equilib. 2022, 562, 113559. (DOI 10.1016/j.fluid.2022.113559 ) ⭳ Bib
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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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P. Nanavare, A. R. Choudhury, S. Sarkar, A. Maity, R. Chakrabarti: "Structure and Orientation of Water and Choline Chloride Molecules around a Methane Hydrophobe: A Computer Simulation Study" ChemPhysChem 2022, 23 (21), e202200446. (DOI 10.1002/cphc.202200446 ) ⭳ Bib
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L. Dick, T. Stettner, Y. Liu, S. Liu, B. Kirchner, A. Balducci: "Hygroscopic Protic Ionic Liquids As Electrolytes for Electric Double Layer Capacitors" Energy Storage Mater. 2022, 53, 744–753. (DOI 10.1016/j.ensm.2022.09.025 ) ⭳ 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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H. Montes-Campos, T. Méndez-Morales, L. M. Varela, M. A. Ortuño: "Role of Anions in 5-Hydroxymethylfurfural Solvation in Ionic Liquids from Molecular Dynamics Simulations" Adv. Theor. Simul. 2022, 5 (12), 2200522. (DOI 10.1002/adts.202200522 ) ⭳ Bib
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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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K. P. Gregory, G. R. Elliott, E. J. Wanless, G. B. Webber, A. J. Page: "A Quantum Chemical Molecular Dynamics Repository of Solvated Ions" Sci. Data 2022, 9, 430. (DOI 10.1038/s41597-022-01527-8 ) ⭳ Bib |
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J. Dutta, C. Routray, S. Pandey, H. S. Biswal: "Intermolecular Noncovalent Interactions with Carbon in Solution" Chem Sci 2022, 13 (48), 14327–14335. (DOI 10.1039/D2SC05431K ) ⭳ Bib
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M. Samanian, M. H. Ghatee: "Wettability Scope of MoS2–Ionic Liquid Interfaces and their Modification toward Novel Superhydrophobic Boundaries" Langmuir 2022, 38 (15), 4555–4566. (DOI 10.1021/acs.langmuir.1c03227 ) ⭳ Bib
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O. Shayestehpour, S. Zahn: "Ion Correlation in Choline Chloride–Urea Deep Eutectic Solvent (Reline) from Polarizable Molecular Dynamics Simulations" J. Phys. Chem. B 2022, 126 (18), 3439–3449. (DOI 10.1021/acs.jpcb.1c10671 ) ⭳ Bib |
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M. Busato, G. Mannucci, V. D. Lisio, A. Martinelli, A. D. Giudice, A. Tofoni, C. D. Bosco, V. Migliorati, A. Gentili, P. D’Angelo: "Structural Study of a Eutectic Solvent Reveals Hydrophobic Segregation and Lack of Hydrogen Bonding between the Components" ACS Sustainable Chem. Eng. 2022, 10 (19), 6337–6345. (DOI 10.1021/acssuschemeng.2c00920 ) ⭳ Bib
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K. Yue, B. Doherty, O. Acevedo: "Comparison between ab initio Molecular Dynamics and OPLS-Based Force Fields for Ionic Liquid Solvent Organization" J. Phys. Chem. B 2022, 126 (21), 3908–3919. (DOI 10.1021/acs.jpcb.2c01636 ) ⭳ Bib
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T. D. N. Reddy, A. S. Ivanov, D. M. Driscoll, S. Jansone-Popova, D.-E. Jiang: "Atomistic Insights into Structure and Dynamics of Neodymium(III) Complexation with a Bis-Lactam Phenanthroline Ligand in the Organic Phase" ACS Omega 2022, 7 (24), 21317–21324. (DOI 10.1021/acsomega.2c02531 ) ⭳ Bib |
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N. Kumar, P. K. Naik, T. Banerjee: "Molecular Dynamic Insights into the Distinct Solvation Structures of Aromatic and Aliphatic Compounds in Monoethanolamine-Based Deep Eutectic Solvents" J. Phys. Chem. B 2022, 126 (26), 4925–4938. (DOI 10.1021/acs.jpcb.2c01735 ) ⭳ Bib
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L. Sakhtemanian, M. H. Ghatee: "Simulation Investigation of Bulk and Surface Properties of Liquid Benzonitrile: Ring Stacking-Assessment and Deconvolution" ACS Omega 2022, 7 (29), 25693–25704. (DOI 10.1021/acsomega.2c00953 ) ⭳ Bib
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A. Biswas, B. S. Mallik: "Microheterogeneity-Induced Vibrational Spectral Dynamics of Aqueous 1-Alkyl-3-methylimidazolium Tetrafluoroborate Ionic Liquids of Different Cationic Chain Lengths" J. Phys. Chem. B 2022, 126 (29), 5523–5533. (DOI 10.1021/acs.jpcb.2c03561 ) ⭳ Bib
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D. Penley, X. Wang, Y.-Y. Lee, M. N. Garaga, R. Ghahremani, S. Greenbaum, E. J. Maginn, B. Gurkan: "Lithium Solvation and Mobility in Ionic Liquid Electrolytes with Asymmetric Sulfonyl-Cyano Anion" J. Chem. Eng. Data 2022, 67 (8), 1810–1823. (DOI 10.1021/acs.jced.2c00294 ) ⭳ Bib
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M. Mohan, K. L. Sale, R. S. Kalb, B. A. Simmons, J. M. Gladden, S. Singh: "Multiscale Molecular Simulation Strategies for Understanding the Delignification Mechanism of Biomass in Cyrene" ACS Sustainable Chem. Eng. 2022, 10 (33), 11016–11029. (DOI 10.1021/acssuschemeng.2c03373 ) ⭳ Bib
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A. Malik, H. K. Kashyap: "Solvent Organization around Methane Dissolved in Archetypal Reline and Ethaline Deep Eutectic Solvents As Revealed by AIMD Investigation" J. Phys. Chem. B 2022, 126 (34), 6472–6482. (DOI 10.1021/acs.jpcb.2c02406 ) ⭳ Bib
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V. Koverga, Á. Juhász, D. Dudariev, M. Lebedev, A. Idrissi, P. Jedlovszky: "Local Structure of DMF–Water Mixtures, as Seen from Computer Simulations and Voronoi Analysis" J. Phys. Chem. B 2022, 126 (36), 6964–6978. (DOI 10.1021/acs.jpcb.2c02235 ) ⭳ Bib |
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V. Sundaram, A. V. Lyulin, B. Baumeier: "Effect of Solvent Removal Rate and Annealing on the Interface Properties in a Blend of a Diketopyrrolopyrrole-Based Polymer with Fullerene" J. Phys. Chem. B 2022, 126 (38), 7445–7453. (DOI 10.1021/acs.jpcb.2c04609 ) ⭳ Bib
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A. Biswas, B. S. Mallik: "Molecular Simulation-Guided Spectroscopy of Imidazolium-Based Ionic Liquids and Effects of Methylation on Ion-Cage and -Pair Dynamics" J. Phys. Chem. B 2022, 126 (43), 8838–8850. (DOI 10.1021/acs.jpcb.2c04901 ) ⭳ Bib
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S. Asensio-Delgado, M. Viar, A. A. H. Pádua, G. Zarca, A. Urtiaga: "Understanding the Molecular Features Controlling the Solubility Differences of R-134a, R-1234ze(E), and R-1234yf in 1-Alkyl-3-methylimidazolium Tricyanomethanide Ionic Liquids" ACS Sustainable Chem. Eng. 2022, 10 (46), 15124–15134. (DOI 10.1021/acssuschemeng.2c04561 ) ⭳ Bib
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F. Yan, K. Mukherjee, M. Maroncelli, H. J. Kim: "Infrared Spectroscopy of Li+ Solvation in EMImBF4 and in Propylene Carbonate: Ab initio Molecular Dynamics and Experiment" J. Phys. Chem. B 2022, 126 (46), 9643–9662. (DOI 10.1021/acs.jpcb.2c06326 ) ⭳ Bib
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T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, B. Kirchner: "Cluster Analysis in Liquids: A Novel Tool in Travis" J. Chem. Inf. Model. 2022, 62 (22), 5634–5644. (DOI 10.1021/acs.jcim.2c01244 ) ⭳ Bib |
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W. Liu, B. Liu, Z. Pan, Y. Qu, K. Diao, Q. Sun, G. Lv, P. Zhao, D. Chen, W. Fang: "Electric Resonance-Based Depressurization and Augmented Injection in Low-Permeability Reservoirs" Energy Fuels 2022, 36 (23), 14220–14229. (DOI 10.1021/acs.energyfuels.2c03232 ) ⭳ Bib
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L. Wylie, G. Perli, J. Avila, S. Livi, J. Duchet-Rumeau, M. C. Gomes, A. Padua: "Theoretical Analysis of Physical and Chemical CO2 Absorption by Tri- and Tetraepoxidized Imidazolium Ionic Liquids" J. Phys. Chem. B 2022, 126 (47), 9901–9910. (DOI 10.1021/acs.jpcb.2c06630 ) ⭳ Bib
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M. Macchiagodena, G. Bassu, I. Vettori, E. Fratini, P. Procacci, M. Pagliai: "2-Butanol Aqueous Solutions: A Combined Molecular Dynamics and Small/Wide-Angle X-Ray Scattering Study" J. Phys. Chem. A 2022, 126 (47), 8826–8833. (DOI 10.1021/acs.jpca.2c05708 ) ⭳ Bib
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J. Xing, Y. Qu, Z. Su, M. Zhou, C. Sun, Y. Wang, P. Cui: "Phase Equilibria and Mechanism Insights into the Separation of Isopropyl Acetate and Methanol by Deep Eutectic Solvents" Ind. Eng. Chem. Res. 2022, 61 (51), 18881–18893. (DOI 10.1021/acs.iecr.2c03488 ) ⭳ 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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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
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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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D. Xu, S. Wang, T. Zhang, L. Peng, X. Bing, L. Zhang, Y. Ma, J. Gao, Y. Wang: "Extraction and Interaction Insights for Enhanced Separation of Phenolic Compounds from Model Coal Tar Using a Hydroxyl-Functionalized Ionic Liquid" Chem. Eng. Res. Des. 2022, 178, 567–574. (DOI 10.1016/j.cherd.2022.01.004 ) ⭳ Bib
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F. Philippi, K. Goloviznina, Z. Gong, S. Gehrke, B. Kirchner, A. A. H. Pádua, P. A. Hunt: "Charge Transfer and Polarisability in Ionic Liquids: A Case Study" Phys. Chem. Chem. Phys. 2022, 24 (5), 3144–3162. (DOI 10.1039/D1CP04592J ) ⭳ Bib
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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
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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
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K. Bernardino, M. C. C. Ribeiro: "Role of Density and Electrostatic Interactions in the Viscosity and Non-Newtonian Behavior of Ionic Liquids – a Molecular Dynamics Study" Phys. Chem. Chem. Phys. 2022, 24 (11), 6866–6879. (DOI 10.1039/D1CP05692A ) ⭳ Bib
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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
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L. Zhang, S.-L. Wang, Y. Tan, G.-H. Tao, W.-L. Yuan, J. Fu, G.-H. Zhang, L. He, G. Tao: "Hydrogen-Bonding and “π-π” Interaction Promoted Solution-Processable Mixed Matrix Membranes for Aromatic Amines Detection" J. Hazard. Mater. 2022, 430, 128490. (DOI 10.1016/j.jhazmat.2022.128490 ) ⭳ Bib
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D. K. Panda, B. L. Bhargava: "Molecular Dynamics Investigation of Non-Ionic Deep Eutectic Solvents" J. Mol. Graph. Model. 2022, 113, 108152. (DOI 10.1016/j.jmgm.2022.108152 ) ⭳ Bib
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W. Zhou, Y. Zhang, M. Salanne: "Effects of Fluoride Salt Addition to the Physico-Chemical Properties of the MgCl2–NaCl–KCl Heat Transfer Fluid: A Molecular Dynamics Study" Sol. Energy Mater Sol. Cells 2022, 239, 111649. (DOI 10.1016/j.solmat.2022.111649 ) ⭳ Bib
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P. Sappidi, M. Maurya, K. E. O'Harra, J. E. Bara, C. H. Turner: "Molecular Simulations and Experimental Studies of the Structural Properties of Imidazolium Ionenes with Butyl and Decyl Spacers Solvated in 1-Ethyl-3-Methylimidazolium Bistriflimide" Journal of Ionic Liquids 2022, 2 (1), 100013. (DOI 10.1016/j.jil.2021.100013 ) ⭳ Bib
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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
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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
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C. V. Nguyen, M. Peng, T. T. Duignan, A. V. Nguyen: "Salting-Up of Surfactants at the Surface of Saline Water As Detected by Tensiometry and SFG and Supported by Molecular Dynamics Simulation" J. Phys. Chem. B 2022, 126 (5), 1063–1075. (DOI 10.1021/acs.jpcb.1c08114 ) ⭳ Bib
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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
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M. I. Cabaço, M. Besnard, C. Cruz, P. Morgado, G. M. C. Silva, E. J. M. Filipe, J. A. P. Coutinho, Y. Danten: "Breaking the Structure of Liquid Hydrogenated Alcohols Using Perfluorinated tert-Butanol: A Multitechnique Approach (Infrared, Raman, and X-Ray Scattering) Analyzed by Dft and Molecular Dynamics Calculations" J. Phys. Chem. B 2022, 126 (9), 1992–2004. (DOI 10.1021/acs.jpcb.1c10776 ) ⭳ Bib
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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
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Q. Guo, Q. Liu, Y. Zhao: "Insights into the Structure and Dynamics of Imidazolium Ionic Liquid and Tetraethylene Glycol Dimethyl Ether Cosolvent Mixtures: A Molecular Dynamics Approach" Nanomaterials 2021, 11 (10), 2512. (DOI 10.3390/nano11102512 ) ⭳ Bib
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J. Avila, L. F. Lepre, K. Goloviznina, L. Guazzelli, C. S. Pomelli, C. Chiappe, A. Pádua, M. C. Gomes: "Improved Carbon Dioxide Absorption in Double-Charged Ionic Liquids" Phys. Chem. Chem. Phys. 2021, 23 (40), 23130–23140. (DOI 10.1039/D1CP02080C ) ⭳ Bib
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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
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M. Belotti, X. Lyu, L. Xu, P. Halat, N. Darwish, D. S. Silvester, C. Goh, E. I. Izgorodina, M. L. Coote, S. Ciampi: "Experimental Evidence of Long-Lived Electric Fields of Ionic Liquid Bilayers" J. Am. Chem. Soc. 2021, 143 (42), 17431–17440. (DOI 10.1021/jacs.1c06385 ) ⭳ Bib |
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E. Lalik, K. Drużbicki, G. Irvine, M. Gutmann, S. Rudić, P. Manuel, V. Petříček, M. Krzystyniak: "Interplay between Local Structure and Nuclear Dynamics in Tungstic Acid: A Neutron Scattering Study" J. Phys. Chem. C 2021, 125 (43), 23864–23879. (DOI 10.1021/acs.jpcc.1c05121 ) ⭳ Bib |
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A. Triolo, V. D. Lisio, F. Lo Celso, G. B. Appetecchi, B. Fazio, P. Chater, A. Martinelli, F. Sciubba, O. Russina: "Liquid Structure of a Water-in-Salt Electrolyte with a Remarkably Asymmetric Anion" J. Phys. Chem. B 2021, 125 (45), 12500–12517. (DOI 10.1021/acs.jpcb.1c06759 ) ⭳ Bib |
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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
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K. Bernardino, M. C. C. Ribeiro: "Relating the Structure and Dynamics of Ionic Liquids under Shear by Means of Reverse Non-Equilibrium Molecular Dynamics Simulations" Phys. Chem. Chem. Phys. 2021, 23, 13984–13995. (DOI 10.1039/D1CP01205C ) ⭳ Bib
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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
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J.-M. Mewes, A. Hansen, S. Grimme: "Comment on “The Nature of Chalcogen-Bonding-Type Tellurium–Nitrogen Interactions”: Fixing the Description of Finite-Temperature Effects Restores the Agreement between Experiment and Theory" Angew. Chem. - Int. Ed. 2021, 60 (24), 13144–13149. (DOI 10.1002/anie.202102679 ) ⭳ Bib |
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J.-M. Mewes, A. Hansen, S. Grimme: "Comment on “The Nature of Chalcogen-Bonding-Type Tellurium–Nitrogen Interactions”: Fixing the Description of Finite-Temperature Effects Restores the Agreement between Experiment and Theory" Angew. Chem. 2021, 133 (24), 13252–13257. (DOI 10.1002/ange.202102679 ) ⭳ Bib |
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A. Triolo, M. E. D. Pietro, A. Mele, F. Lo Celso, M. Brehm, V. D. Lisio, A. Martinelli, P. Chater, O. Russina: "Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent" J. Chem. Phys. 2021, 154 (24), 244501. (DOI 10.1063/5.0054048 ) ⭳ Bib
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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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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
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M. Mohan, H. Choudhary, A. George, B. A. Simmons, K. Sale, J. M. Gladden: "Towards Understanding of Delignification of Grassy and Woody Biomass in Cholinium-Based Ionic Liquids" Green Chem. 2021, 23 (16), 6020–6035. (DOI 10.1039/D1GC01622A ) ⭳ Bib
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M. Fischer: "Revisiting the Structure of Calcined and Hydrated AlPO-11 with DFT-based Molecular Dynamics Simulations" ChemPhysChem 2021, 22 (20), 2063–2077. (DOI 10.1002/cphc.202100486 ) ⭳ Bib |
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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. |
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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
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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
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J. P. P. Ramalho, A. V. Dordio, A. J. P. Carvalho: "The Fate of Three Common Plastic Nanoparticles in Water. A Molecular Dynamics Study" J. Mol. Struct. 2021, 409, 131520. (DOI 10.1016/j.molstruc.2021.131520 ) ⭳ Bib
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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
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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
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S. J. Sabatino, A. S. Paluch: "Predicting Octanol/Water Partition Coefficients Using Molecular Simulation for the SAMPL7 Challenge: Comparing the Use of Neat and Water Saturated 1-Octanol" J. Comput.-Aided Mol. Des. 2021, 35, 1009–1024. (DOI 10.1007/s10822-021-00415-4 ) ⭳ 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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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
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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
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M. Abbaspour, H. Akbarzadeh, S. Salemi, L. Bahmanipour: "Structure, Dynamics, and Morphology of Nanostructured Water Confined between Parallel Graphene Surfaces and in Carbon Nanotubes by Applying Magnetic and Electric Fields" Soft Matter 2021, 17, 3085–3095. (DOI 10.1039/D0SM01677B ) ⭳ Bib |
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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
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N. Karimi, M. Zarrabeitia, A. Mariani, D. Gatti, A. Varzi, S. Passerini: "Nonfluorinated Ionic Liquid Electrolytes for Lithium Metal Batteries: Ionic Conduction, Electrochemistry, and Interphase Formation" Adv. Energy Mater. 2021, 11 (4), 2003521. (DOI 10.1002/aenm.202003521 ) ⭳ Bib
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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
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R. Contreras, L. Lodeiro, N. Rozas-Castro, R. Ormazábal-Toledo: "On the Role of Water in the Hydrogen Bond Network in DESs: An ab initio Molecular Dynamics and Quantum Mechanical Study on the Urea–Betaine System" Phys. Chem. Chem. Phys. 2021, 23 (3), 1994–2004. (DOI 10.1039/D0CP06078J ) ⭳ 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
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Q. Zhu, Y. Gu, L. Hu, T. Gaudin, M. Fan, J. Ma: "Shear Viscosity Prediction of Alcohols, Hydrocarbons, Halogenated, Carbonyl, Nitrogen-Containing, and Sulfur Compounds Using the Variable Force Fields" J. Chem. Phys. 2021, 154 (7), 74502. (DOI 10.1063/5.0038267 ) ⭳ Bib
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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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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
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M. Abbaspour, H. Akbarzadeh, S. Salemi, L. Bahmanipour: "Phase Transitions in Nanostructured Water Confined in Carbon Nanotubes by External Electric and Magnetic Fields: A Molecular Dynamics Investigation" RSC Adv. 2021, 11 (18), 10532–10539. (DOI 10.1039/D0RA09135A ) ⭳ 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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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
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M. Abbaspour, M. N. Jorabchi, H. Akbarzadeh, N. Ahmadi: "Molecular Dynamics Simulation of Carbon Peapod-Like Nanomaterials in Desalination Process" Desalination 2021, 504, 114975. (DOI 10.1016/j.desal.2021.114975 ) ⭳ Bib |
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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
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G. C. Q. da Silva, F. G. Oliveira, W. F. de Souza, M. C. K. de Oliveira, P. M. Esteves, B. A. C. Horta: "Effects of Paraffin, Fatty Acid and Long Alkyl Chain Phenol on the Solidification of n-Hexadecane under Harsh Subcooling Condition: A Molecular Dynamics Simulation Study" Fuel 2021, 285, 119029. (DOI 10.1016/j.fuel.2020.119029 ) ⭳ Bib
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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
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M. V. Polynski, M. D. Sapova, V. P. Ananikov: "Understanding the Solubilization of Ca Acetylide with a New Computational Model for Ionic Pairs" Chem. Sci. 2020, 11, 13102–13112. (DOI 10.1039/D0SC04752J ) ⭳ Bib |
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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
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S. D. Muzio, F. Ramondo, L. Gontrani, F. Ferella, M. Nardone, P. Benassi: "Choline Hydrogen Dicarboxylate Ionic Liquids by X-Ray Scattering, Vibrational Spectroscopy and Molecular Dynamics: H-Fumarate and H-Maleate and Their Conformations" Molecules 2020, 25 (21), 4990. (DOI 10.3390/molecules25214990 ) ⭳ Bib
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S. Spicher, D. Abdullin, S. Grimme, O. Schiemann: "Modeling of Spin–Spin Distance Distributions for Nitroxide Labeled Biomacromolecules" Phys. Chem. Chem. Phys. 2020, 22 (42), 24282–24290. (DOI 10.1039/D0CP04920D ) ⭳ Bib |
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M. Weiß, M. Brehm: "Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence" Molecules 2020, 25 (24), 5861. (DOI 10.3390/molecules25245861 ) ⭳ Bib
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S. Skoko, M. Ambrosetti, T. Giovannini, C. Cappelli: "Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study" Molecules 2020, 25 (24), 5853. (DOI 10.3390/molecules25245853 ) ⭳ Bib |
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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
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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
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I. I. Chip J. Smith, D. V. Wagle, N. Bhawawet, S. Gehrke, O. Hollóczki, S. V. Pingali, H. O’Neill, G. A. Baker: "Combined Small-Angle Neutron Scattering, Diffusion NMR, and Molecular Dynamics Study of a Eutectogel: Illuminating the Dynamical Behavior of Glyceline Confined in Bacterial Cellulose Gels" J. Phys. Chem. B 2020, 124 (35), 7647–7658. (DOI 10.1021/acs.jpcb.0c04916 ) ⭳ Bib
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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 |
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A. Gutiérrez, M. Atilhan, S. Aparicio: "Behavior of Antibiotics in Natural Deep Eutectic Solvents" J. Chem. Eng. Data 2020, 65 (9), 4669–4683. (DOI 10.1021/acs.jced.0c00519 ) ⭳ Bib |
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V. A. Koverga, N. Maity, F.-A. Miannay, O. N. Kalugin, A. Juhasz, A. Świątek, K. Polok, T. Takamuku, P. Jedlovszky, A. Idrissi: "Voronoi Polyhedra As a Tool for the Characterization of Inhomogeneous Distribution in 1-Butyl-3-Methylimidazolium Cation-Based Ionic Liquids" J. Phys. Chem. B 2020, 124 (46), 10419–10434. (DOI 10.1021/acs.jpcb.0c07398 ) ⭳ Bib
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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
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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 |
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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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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
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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
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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 |
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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
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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
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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
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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
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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
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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
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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
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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
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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 |
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O. Hollóczki: "Evidence for Protein Misfolding in the Presence of Nanoplastics" Int. J. Quantum Chem. 2020, e26372. (DOI 10.1002/qua.26372 ) ⭳ Bib |
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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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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
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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
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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
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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
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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
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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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O. Hollóczki, S. Gehrke: "Can Nanoplastics Alter Cell Membranes?" ChemPhysChem 2020, 21 (1), 9–12. (DOI 10.1002/cphc.201900481 ) ⭳ Bib
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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
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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
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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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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
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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. |
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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 |
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 |
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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. |
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 |
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 |
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 |
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 |
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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 |
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 |
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 |
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 |
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 |
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 |
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 |
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 |
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. |
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 |
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 |
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 |
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 |
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. |
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 |
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 |
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 |
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 |
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 |
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, Order. |
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. |