39 |
A. P. S. Crema, N. Schaeffer, H. Bastos, L. P. Silva, D. O. Abranches, H. Passos, M. C. Hespanhol, J. A. P. Coutinho: "New Family of Type V Eutectic Solvents Based on 1,10-Phenanthroline and Their Application in Metal Extraction" Hydrometallurgy 2023, 215, 105971. (DOI 10.1016/j.hydromet.2022.105971 ) ⭳ Bib |
38 |
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
Uses TRAVIS for RDF, SDF, CDF, Aggr, MSD, RDyn, Domain . |
37 |
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
Uses TRAVIS for RDF, SDF, CDF, Domain . |
36 |
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 . |
35 |
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
Uses TRAVIS for RDF, SFac, Domain . |
34 |
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
Uses TRAVIS for RDF, SDF, DProf, Domain . |
33 |
V. Mazzilli, Y. Wang, G. Saielli: "The Structuring Effect of the Alkyl Domains on the Polar Network of Ionic Liquid Mixtures: A Molecular Dynamics Study" Phys. Chem. Chem. Phys. 2022, 24 (31), 18783–18792. (DOI 10.1039/D2CP02786K ) ⭳ Bib
Uses TRAVIS for SFac, Domain . |
32 |
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 . |
31 |
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
Uses TRAVIS for RDF, NI, CDF, MSD, Domain . |
30 |
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
Uses TRAVIS for RDF, NI, SDF, Domain . |
29 |
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 . |
28 |
S. J. R. Vargas, G. Pérez-Sánchez, N. Schaeffer, J. A. P. Coutinho: "Solvent Extraction in Extended Hydrogen Bonded Fluids – Separation of Pt(IV) from Pd(II) Using Topo-Based Type V DES" Green Chem. 2021, 23 (12), 4540–4550. (DOI 10.1039/D1GC00829C ) ⭳ Bib |
27 |
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 . |
26 |
N. Dubouis, A. France-Lanord, A. Brige, M. Salanne, A. Grimaud: "Anion Specific Effects Drive the Formation of Li-Salt Based Aqueous Biphasic Systems" J. Phys. Chem. B 2021, 125 (20), 5365–5372. (DOI 10.1021/acs.jpcb.1c01750 ) ⭳ Bib
Uses TRAVIS for Voro, Domain . |
25 |
T. Méndez-Morales, Z. Li, M. Salanne: "Computational Screening of the Physical Properties of Water-In-Salt Electrolytes" Batter. Supercaps 2021, 4 (4), 646–652. (DOI 10.1002/batt.202000237 ) ⭳ Bib
Uses TRAVIS for RDF, NI, MSD, Domain . |
24 |
L. Esser, R. Macchieraldo, R. Elfgen, M. Sieland, B. M. Smarsly, B. Kirchner: "TiCl4 Dissolved in Ionic Liquid Mixtures from ab initio Molecular Dynamics Simulations" Molecules 2021, 26 (1), 79. (DOI 10.3390/molecules26010079 ) ⭳ Bib
Uses TRAVIS for RDF, NI, Aggr, MSD, Voro, Domain , Power. |
23 |
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 . |
22 |
S. J. R. Vargas, H. Passos, N. Schaeffer, J. A. P. Coutinho: "Integrated Leaching and Separation of Metals Using Mixtures of Organic Acids and Ionic Liquids" Molecules 2020, 25 (23), 5570. (DOI 10.3390/molecules25235570 ) ⭳ Bib
Uses TRAVIS for SDF, Domain . |
21 |
M. Torkzadeh, M. Moosavi: "Probing the Effect of Side Alkyl Chain Length on the Structural and Dynamical Micro-Heterogeneities in Dicationic Ionic Liquids" J. Phys. Chem. B 2020, 124 (50), 11446–11462. (DOI 10.1021/acs.jpcb.0c07034 ) ⭳ Bib
Uses TRAVIS for SDF, CDF, SFac, Aggr, RDyn, Domain . |
20 |
N. Dubouis, A. Serva, R. Berthin, G. Jeanmairet, B. Porcheron, E. Salager, M. Salanne, A. Grimaud: "Tuning Water Reduction through Controlled Nanoconfinement within an Organic Liquid Matrix" Nature Catalysis 2020, 3 (8), 656–663. (DOI 10.1038/s41929-020-0482-5 ) ⭳ Bib |
19 |
M. Brehm, M. Thomas, S. Gehrke, B. Kirchner: "TRAVIS—A Free Analyzer for Trajectories from Molecular Simulation" J. Chem. Phys. 2020, 152 (16), 164105. (DOI 10.1063/5.0005078 ) ⭳ Bib
Uses TRAVIS for CDF, Aggr, MSD, Domain , Power, Spec, NC, Order, Sankey, CMat. |
18 |
U. Kapoor, A. Jayaraman: "Self-Assembly of Allomelanin Dimers and the Impact of Poly(Ethylene Glycol) on the Assembly: A Molecular Dynamics Simulation Study" J. Phys. Chem. B 2020, 124 (13), 2702–2714. (DOI 10.1021/acs.jpcb.0c00226 ) ⭳ Bib
Uses TRAVIS for Voro, Domain . |
17 |
O. Hollóczki, S. Gehrke: "Can Nanoplastics Alter Cell Membranes?" ChemPhysChem 2020, 21 (1), 9–12. (DOI 10.1002/cphc.201900481 ) ⭳ Bib
Uses TRAVIS for RDF, Voro, Domain . |
16 |
T. D. N. Reddy, B. S. Mallik: "Nanostructure Domains, Voids, and Low-Frequency Spectra in Binary Mixtures of N,N-Dimethylacetamide and Ionic Liquids with Varying Cationic Size" RSC Adv. 2020, 10 (3), 1811–1827. (DOI 10.1039/C9RA09041J ) ⭳ Bib
Uses TRAVIS for SDF, CDF, Aggr, Domain . |
15 |
T. D. N. Reddy, B. S. Mallik: "Heterogeneity in the Microstructure and Dynamics of Tetraalkylammonium Hydroxide Ionic Liquids: Insight from Classical Molecular Dynamics Simulations and Voronoi Tessellation Analysis" Phys. Chem. Chem. Phys. 2020, 22 (6), 3466–3480. (DOI 10.1039/C9CP06796E ) ⭳ Bib
Uses TRAVIS for SDF, CDF, Voro, Domain . |
14 |
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 . |
13 |
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 . |
12 |
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 . |
11 |
T. Stettner, S. Gehrke, P. Ray, B. Kirchner, A. Balducci: "Water in Protic Ionic Liquids: Properties and Use of a New Class of Electrolytes for Energy‐Storage Devices" ChemSusChem 2019, 12 (16), 3827–3836. (DOI 10.1002/cssc.201901283 ) ⭳ Bib
Uses TRAVIS for CDF, Domain . |
10 |
D. O. Abranches, N. Schaeffer, L. P. Silva, M. A. R. Martins, S. P. Pinho, J. A. P. Coutinho: "The Role of Charge Transfer in the Formation of Type I Deep Eutectic Solvent-Analogous Ionic Liquid Mixtures" Molecules 2019, 24 (20), 3687. (DOI 10.3390/molecules24203687 ) ⭳ Bib
Uses TRAVIS for SDF, Domain . |
9 |
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 . |
8 |
T. Cosby, U. Kapoor, J. K. Shah, J. Sangoro: "Mesoscale Organization and Dynamics in Binary Ionic Liquid Mixtures" J. Phys. Chem. Lett. 2019, 10 (20), 6274–6280. (DOI 10.1021/acs.jpclett.9b02478 ) ⭳ Bib |
7 |
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 . |
6 |
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 . |
5 |
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 . |
4 |
R. Elfgen, O. Hollóczki, B. Kirchner: "A Molecular Level Understanding of Template Effects in Ionic Liquids" Acc. Chem. Res. 2017, 50 (12), 2949–2957. (DOI 10.1021/acs.accounts.7b00436 ) ⭳ Bib
Uses TRAVIS for SDF, CDF, Domain . |
3 |
A. Mariani, R. Caminiti, M. Campetella, L. Gontrani: "Pressure-Induced Mesoscopic Disorder in Protic Ionic Liquids: First Computational Study" Phys. Chem. Chem. Phys. 2016, 18 (4), 2297–2302. (DOI 10.1039/C5CP06800B ) ⭳ Bib
Uses TRAVIS for SDF, Domain . |
2 |
D. S. Firaha, M. Thomas, O. Hollóczki, M. Korth, B. Kirchner: "Can Dispersion Corrections Annihilate the Dispersion-Driven Nano-Aggregation of Non-Polar Groups? An ab initio Molecular Dynamics Study of Ionic Liquid Systems" J. Chem. Phys. 2016, 145 (20), 204502. (DOI 10.1063/1.4967861 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, MSD, Domain , Spec. |
1 |
M. Brehm, H. Weber, M. Thomas, O. Hollóczki, B. Kirchner: "Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids" ChemPhysChem 2015, 16 (15), 3271–3277. (DOI 10.1002/cphc.201500471 ) ⭳ Bib
Uses TRAVIS for RDF, Domain . |