TRAVIS – Trajectory Analyzer and Visualizer

TRAVIS, which stands for Trajectory Analyzer and Visualizer, is a software tool which can compute a plethora of functions and histograms from molecular dynamics and Monte Carlo simulation trajectories. I am the main developer of the TRAVIS program package.

Please visit the TRAVIS website: www.travis-analyzer.de

In April 2020, our new open access article on TRAVIS has been published. It describes many of the new features and algorithms which have been added to TRAVIS within the last nine years. Please have a look:

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.

Please see also our new tutorial on computing vibrational spectra with CP2k and TRAVIS (Oct 2018).

Want to join the TRAVIS team? There are two PhD positions available in the group of Prof. Martin Brehm at the University of Paderborn (Germany). Please see the official announcements in German and English language. You can apply until 15.03.2024.

— Work Citing TRAVIS —

Only showing work with “SDFs (Spatial Distribution Functions)” from TRAVIS. Show all citations.

Go to Author List, go to Journal List.

Filter by TRAVIS Analyses...

Show only articles where TRAVIS was used to compute...

... any result (766)

... RDFs (g(r), Radial Distribution Functions) (358)

... Number Integrals / Coordination Numbers (110)

... SDFs (Spatial Distribution Functions) (374)

... CDFs (Combined Distribution Functions) (210)

... 3D CDFs (3)

... Structure Factors / van Howe Correlations (59)

... Density Profiles (30)

... Aggregate Lifetimes (H Bonds, ...), Reactive Flux (86)

... Voronoi-based Domain Analysis (39)

... Power Spectra / Vibrational Density of States (67)

... Vibrational Spectra (IR, Raman, VCD, ROA) (79)

... Bulk Phase Normal Modes (8)

... Order Parameters (3)

... Sankey Diagrams / Hydrogen Bond Topology (8)

... Connection Matrix (8)

374 citations match the query. Show sub-lists per year.

374	N. Scaglione, J. Avila, E. Bakis, A. Padua, M. C. Gomes: "Alkylphosphonium Carboxylate Ionic Liquids with Tuned Microscopic Structures and Properties" Phys. Chem. Chem. Phys. 2023, accepted. (DOI 10.1039/D3CP01009K ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF, SFac.
373	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.
372	A. Triolo, F. Lo Celso, O. Russina: "Liquid Structure of a Water-Based, Hydrophobic and Natural Deep Eutectic Solvent: The Case of Thymol-Water. A Molecular Dynamics Study" J. Mol. Liq. 2023, 372, 121151. (DOI 10.1016/j.molliq.2022.121151 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF , CDF, SFac, CMat.
371	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 Uses TRAVIS for RDF, SDF .
370	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.
369	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 Uses TRAVIS for RDF, SDF , SFac.
368	S. Chatterjee, T. Chowdhury, S. Bagchi: "Does Variation in Composition Affect Dynamics When Approaching the Eutectic Composition?" J. Chem. Phys. 2023, 158 (11), 114203. (DOI 10.1063/5.0139153 ) ⭳ Bib Uses TRAVIS for SDF .
367	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 Uses TRAVIS for RDF, SDF , CDF, Sankey, CMat.
366	F. Perrella, F. Coppola, N. Rega, A. Petrone: "An Expedited Route to Optical and Electronic Properties at Finite Temperature via Unsupervised Learning" Molecules 2023, 28 (8), 3411. (DOI 10.3390/molecules28083411 ) ⭳ Bib Uses TRAVIS for SDF .
365	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 Uses TRAVIS for RDF, SDF , MSD.
364	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.
363	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 Uses TRAVIS for RDF, SDF , MSD.
362	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 Uses TRAVIS for RDF, SDF , MSD.
361	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 Uses TRAVIS for RDF, SDF , CDF, Voro.
360	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 Uses TRAVIS for RDF, NI, SDF , CDF, MSD, RDyn.
359	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 Uses TRAVIS for RDF, SDF , CDF, MSD.
358	S. Kore, R. R. Sahoo, B. Santra, A. Sarkar, T. Chowdhury, S. H. Deshmukh, S. Hazarika, S. Chatterjee, S. Bagchi: "Solvation Structure and Dynamics of a Small Ion in an Organic Electrolyte" J. Photochem. Photobiol. A 2023, 440, 114666. (DOI 10.1016/j.jphotochem.2023.114666 ) ⭳ Bib Uses TRAVIS for SDF .
357	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 Uses TRAVIS for RDF, NI, SDF .
356	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 Uses TRAVIS for RDF, NI, SDF , CMat.
355	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 Uses TRAVIS for RDF, NI, SDF .
354	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 Uses TRAVIS for RDF, NI, SDF , Aggr.
353	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 Uses TRAVIS for RDF, SDF , CDF.
352	N. Paul, G. Harish, T. Banerjee: "Stability Mechanism of Menthol and Fatty Acid Based Hydrophobic Eutectic Solvents: Insights from Nonbonded Interactions" ACS Sustainable Chem. Eng. 2023, 11 (8), 3539–3556. (DOI 10.1021/acssuschemeng.2c06137 ) ⭳ Bib Uses TRAVIS for SDF .
351	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 Uses TRAVIS for RDF, SDF , Aggr.
350	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 Uses TRAVIS for RDF, SDF , RDyn.
349	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 Uses TRAVIS for RDF, NI, SDF , CDF, Spec.
348	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 Uses TRAVIS for RDF, NI, SDF , CDF, Aggr, MSD.
347	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.
346	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 Uses TRAVIS for RDF, NI, SDF .
345	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 Uses TRAVIS for RDF, NI, SDF .
344	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 Uses TRAVIS for RDF, SDF , CDF.
343	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 Uses TRAVIS for RDF, NI, SDF .
342	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 Uses TRAVIS for RDF, SDF , MSD.
341	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 Uses TRAVIS for RDF, SDF , SFac.
340	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 Uses TRAVIS for RDF, NI, SDF , SFac.
339	T.-Y. Hsu, R. Berthin, A. Serva, K. Reeves, M. Salanne, G. Jeanmairet: "Electron Transfer of Functionalized Quinones in Acetonitrile" J. Chem. Phys. 2022, 157 (9), 94103. (DOI 10.1063/5.0102238 ) ⭳ Bib Uses TRAVIS for SDF , CDF.
338	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 Uses TRAVIS for RDF, SDF , CDF, MSD.
337	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 Uses TRAVIS for RDF, NI, SDF , SFac, Aggr, MSD.
336	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 Uses TRAVIS for RDF, NI, SDF .
335	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.
334	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 Uses TRAVIS for RDF, NI, SDF .
333	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 Uses TRAVIS for RDF, SDF , CDF.
332	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 Uses TRAVIS for RDF, SDF , CDF.
331	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 Uses TRAVIS for RDF, NI, SDF , Aggr.
330	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 Uses TRAVIS for RDF, SDF , CDF.
329	N. Paul, T. Banerjee: "Study on the Extraction of Acetamiprid and Imidacloprid from an Aqueous Environment Using Menthol-Based Hydrophobic Eutectic Solvents: Quantum Chemical and Molecular Dynamics Insights" ACS Sustainable Chem. Eng. 2022, 10 (13), 4227–4246. (DOI 10.1021/acssuschemeng.2c00023 ) ⭳ Bib Uses TRAVIS for SDF , CDF.
328	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 Uses TRAVIS for RDF, SDF .
327	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 Uses TRAVIS for RDF, SDF , CDF.
326	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 Uses TRAVIS for RDF, SDF , MSD.
325	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.
324	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 Uses TRAVIS for RDF, NI, SDF , DProf, Aggr, MSD.
323	A. Biswas, B. S. Mallik: "Ionic Dynamics and Vibrational Spectral Diffusion of a Protic Alkylammonium Ionic Salt through Intrinsic Cationic N–H Vibrational Probe from FPMD Simulations" J. Phys. Chem. A 2022, 126 (31), 5134–5147. (DOI 10.1021/acs.jpca.2c03387 ) ⭳ Bib Uses TRAVIS for SDF , CDF, Aggr, MSD.
322	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 Uses TRAVIS for RDF, SDF , Aggr.
321	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 Uses TRAVIS for RDF, NI, SDF , Spec.
320	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 Uses TRAVIS for RDF, SDF , CDF.
319	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 Uses TRAVIS for RDF, SDF , Aggr, MSD.
318	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 Uses TRAVIS for RDF, SDF .
317	L. Liu, B. Su, Q. Wei, X. Ren: "Separation of Lactic Acid Based on Amide-Based Hydrophobic Deep Eutectic Solvents: Insights from Experiments and Molecular Dynamics Simulations" ACS Sustainable Chem. Eng. 2022, 10 (47), 15589–15598. (DOI 10.1021/acssuschemeng.2c05079 ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF, MSD.
316	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 Uses TRAVIS for RDF, SDF , DProf, Aggr, MSD.
315	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 Uses TRAVIS for RDF, NI, SDF .
314	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 Uses TRAVIS for RDF, SDF , MSD.
313	S. Gómez, N. Rojas-Valencia, T. Giovannini, A. Restrepo, C. Cappelli: "Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution As Revealed by Resonance Raman" Molecules 2022, 27 (2), 442. (DOI 10.3390/molecules27020442 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF .
312	S. Gómez, F. Egidi, A. Puglisi, T. Giovannini, B. Rossi, C. Cappelli: "Unlocking the Power of Resonance Raman Spectroscopy: The Case of Amides in Aqueous Solution" J. Mol. Liq. 2022, 346, 117841. (DOI 10.1016/j.molliq.2021.117841 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF .
311	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 Uses TRAVIS for RDF, SDF .
310	J. A. Tamayo-Ramos, S. Martel, R. Barros, A. Bol, M. Atilhan, S. Aparicio: "On the Behavior of Quercetin + Organic Solvent Solutions and Their Role for C60 Fullerene Solubilization" J. Mol. Liq. 2022, 345, 117714. (DOI 10.1016/j.molliq.2021.117714 ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF, CMat.
309	X. Liu, J. Xing, M. Sun, Z. Su, Z. Chen, Y. Wang, P. Cui: "Phase Behavior and Extraction Mechanism of Methanol-n-Hexane Separation Using Choline-Based Deep Eutectic Solvent" J. Mol. Liq. 2022, 345, 118204. (DOI 10.1016/j.molliq.2021.118204 ) ⭳ Bib Uses TRAVIS for RDF, SDF .
308	D. A. C. da Silva, C. Manuel J. Pinzón, A. Messias, E. E. Fileti, A. Pascon, D. V. Franco, L. M. D. Silva, H. G. Zanin: "Effect of Conductivity, Viscosity, and Density of Water-in-Salt Electrolytes on the Electrochemical Behavior of Supercapacitors: Molecular Dynamics Simulations and in Situ Characterization Studies" Materials Advances 2022, 3 (1), 611–623. (DOI 10.1039/D1MA00890K ) ⭳ Bib Uses TRAVIS for SDF .
307	G. D. Barbosa, X. Liu, K. E. O'Harra, J. E. Bara, C. H. Turner: "Charge Scaling Parameter Evaluation for Multivalent Ionic Liquids with Fixed Point Charge Force Fields" Journal of Ionic Liquids 2022, 97, 100020. (DOI 10.1016/j.jil.2022.100020 ) ⭳ Bib Uses TRAVIS for SDF .
306	A. Triolo, A. Paolone, A. Sarra, F. Trequattrini, O. Palumbo, G. BattistaAppetecchi, F. Lo Celso, P. Chater, O. Russina: "Structure and Vibrational Features of the Protic Ionic Liquid 1,8-Diazabicyclo[5.4.0]-undec-7-ene-8-ium Bis(trifluoromethanesulfonyl)amide, [DBUH][TFSI]" J. Mol. Liq. 2022, 347, 117981. (DOI 10.1016/j.molliq.2021.117981 ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF.
305	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 Uses TRAVIS for RDF, SDF .
304	C. Gui, Z. Li, Z. Lei, Y. Dong: "Combinatorial Screening of Ionic Liquid Extractant for Removal of Methanol from Methylal" Chem. Eng. Sci. 2022, 249, 117317. (DOI 10.1016/j.ces.2021.117317 ) ⭳ Bib Uses TRAVIS for SDF , DProf.
303	K. Bernardino, M. C. C. Ribeiro: "Pressure and Shear Rate Effects on Viscosity and Structure of Imidazolium-Based Ionic Liquids" Fluid Phase Equilib. 2022, 554, 113345. (DOI 10.1016/j.fluid.2021.113345 ) ⭳ Bib Uses TRAVIS for RDF, SDF .
302	A. Hartl, F. Jurányi, M. Krack, P. Lunkenheimer, A. Schulz, D. Sheptyakov, C. Paulmann, M. Appel, S.-H. Park: "Dynamically Disordered Hydrogen Bonds in the Hureaulite-Type Phosphatic Oxyhydroxide Mn5[(PO4)2(PO3(OH))2](HOH)4" J. Chem. Phys. 2022, 156 (9), 94502. (DOI 10.1063/5.0083856 ) ⭳ Bib Uses TRAVIS for SDF .
301	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 Uses TRAVIS for RDF, SDF , Aggr.
300	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 Uses TRAVIS for RDF, SDF .
299	S. Rozas, M. Atilhan, S. Aparicio: "Bulk Liquid Phase and Interfacial Behavior of Cineole – Based Deep Eutectic Solvents with Regard to Carbon Dioxide" J. Mol. Liq. 2022, 353, 118748. (DOI 10.1016/j.molliq.2022.118748 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF , CDF, DProf.
298	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 Uses TRAVIS for RDF, SDF , SFac, DProf.
297	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 Uses TRAVIS for RDF, SDF .
296	J. Blasius, P. Zaby, O. Hollóczki, B. Kirchner: "Recognition in Chiral Ionic Liquids: The Achiral Cation Makes the Difference!" J. Org. Chem. 2022, 87 (3), 1867–1873. (DOI 10.1021/acs.joc.1c00939 ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF.
295	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 Uses TRAVIS for RDF, SDF , DProf.
294	Z. Ge, H. Cheng, G. Zhang, L. Wang, Z. Qi: "Mechanism of Extractive Separation of Light Cycle Oil Using a Deep Eutectic Solvent Composed of Tetrabutylphosphonium Bromide and Levulinic Acid" Energy Fuels 2022, 36 (4), 1854–1862. (DOI 10.1021/acs.energyfuels.1c03856 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF , DProf.
293	Y. Wang, S. Wang, J. Shi, Z. Chen, L. Sheng, T. Zhang: "Molecular Dynamics Study of Optically Controlled Phase Change Materials" J. Phys. Chem. C 2022, 126 (12), 5443–5456. (DOI 10.1021/acs.jpcc.1c10726 ) ⭳ Bib Uses TRAVIS for SDF .
292	B. A. Marekha, V. Koverga, N. Maity, A. Juhasz, F. A. Miannay, A. Inkol, T. Takamuku, P. Jedlovszky, O. N. Kalugin, A. Idrissi: "Local Structure in Mixtures of Ionic Liquid with Molecular Solvent: Vibration Spectroscopy, NMR and Molecular Dynamics Simulation" Physical Chemistry in Action 2021, 289–334. (DOI 10.1007/978-981-16-5395-7_10 ) ⭳ Bib Uses TRAVIS for SDF .
291	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 Uses TRAVIS for RDF, SDF , MSD, RDyn.
290	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 Uses TRAVIS for RDF, SDF .
289	S. Paul, S. Paul: "Molecular Insights into the Urea–Choline-O-Sulfate Interactions in Aqueous Solution" Phys. Chem. Chem. Phys. 2021, 23 (44), 25317–25334. (DOI 10.1039/D1CP02821A ) ⭳ Bib Uses TRAVIS for SDF , Aggr.
288	Q. Li, Y. Dong, K. D. Hammond, C. Wan: "Revealing the Role of Hydrogen Bonding Interactions and Supramolecular Complexes in Lignin Dissolution by Deep Eutectic Solvents" J. Mol. Liq. 2021, 344, 117779. (DOI 10.1016/j.molliq.2021.117779 ) ⭳ Bib Uses TRAVIS for SDF .
287	S. Rozas, N. Alomari, S. Aparicio, M. Atilhan: "Nanoscopic Study on Carvone-Terpene Based Natural Deep Eutectic Solvents" J. Chem. Phys. 2021, 155 (22), 224702. (DOI 10.1063/5.0074823 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF , CDF.
286	R. Bobrovs, A. A. Auzins, L. Drunka, R. Metlans, R. Muhamadejevs, K. Jaudzems: "Using HOESY NMR Spectroscopy to Characterize Prenucleation Aggregates" Cryst. Growth Des. 2021, 21 (11), 6166–6172. (DOI 10.1021/acs.cgd.1c00625 ) ⭳ Bib Uses TRAVIS for SDF .
285	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 Uses TRAVIS for RDF, SDF .
284	I.-A. Stoian, B.-C. Iacob, J. P. P. Ramalho, I. O. Marian, E. Bodoki, R. Oprean: "Chiral Enhancement via Surface-Confined Supramolecular Self-Assembly at the Electrified Liquid/Solid Interface" Electrochim. Acta 2021, 8, 138464. (DOI 10.1016/j.electacta.2021.138464 ) ⭳ Bib Uses TRAVIS for SDF .
283	I. Shumilin, D. Harries: "Cyclodextrin Solubilization in Hydrated Reline: Resolving the Unique Stabilization Mechanism in a Deep Eutectic Solvent" J. Chem. Phys. 2021, 154 (22), 224505. (DOI 10.1063/5.0052537 ) ⭳ Bib Uses TRAVIS for SDF .
282	O. S. Hammond, G. Simon, M. C. Gomes, A. A. H. Pádua: "Tuning the Solvation of Indigo in Aqueous Deep Eutectics" J. Chem. Phys. 2021, 154 (22), 224502. (DOI 10.1063/5.0051069 ) ⭳ Bib Uses TRAVIS for SDF , SFac.
281	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 Uses TRAVIS for RDF, SDF , SFac, Sankey.
280	P. V. Nesterov, V. V. Shilovskikh, A. D. Sokolov, V. V. Gurzhiy, A. S. Novikov, A. A. Timralieva, E. V. Belogub, N. D. Kondratyuk, N. D. Orekhov, E. V. Skorb: "Encapsulation of Rhodamine 6G Dye Molecules for Affecting Symmetry of Supramolecular Crystals of Melamine-Barbiturate" Symmetry 2021, 13 (7), 1119. (DOI 10.3390/sym13071119 ) ⭳ Bib Uses TRAVIS for SDF , Aggr.
279	J. L. Trenzado, Y. Rodríguez, A. Gutiérrez, A. Cincotti, S. Aparicio: "Experimental and Molecular Modeling Study on the Binary Mixtures of [EMIm][BF4] and [EMIm][TFSI] Ionic Liquids" J. Mol. Liq. 2021, 334, 116049. (DOI 10.1016/j.molliq.2021.116049 ) ⭳ Bib Uses TRAVIS for SDF , CDF.
278	C. Li, A. Li, X. Cha, Q. Liu, J. Gao, D. Xu, Y. Ma, L. Zhang: "Comprehensive Evaluation of the Role of Phenolate Based Ionic Liquid on Extracting Pyrrole from Diverse Sources: A Combined Molecular Dynamics Simulation Study and Experiment Validation" J. Mol. Liq. 2021, 334, 116525. (DOI 10.1016/j.molliq.2021.116525 ) ⭳ Bib Uses TRAVIS for SDF .
277	S. Pal, S. Paul: "Theoretical Investigation of Conformational Deviation of the Human Parallel Telomeric G-Quadruplex DNA in the Presence of Different Salt Concentrations and Temperatures under Confinement" Phys. Chem. Chem. Phys. 2021, 23 (26), 14372–14382. (DOI 10.1039/D0CP06702D ) ⭳ Bib Uses TRAVIS for SDF .
276	K. G. Chattaraj, S. Paul: "The Miscibility and Solubility of Uric Acid and Vitamin C in the Solution Phase and Their Structural Alignment in the Solid–Liquid Interface" Phys. Chem. Chem. Phys. 2021, 23 (28), 15169–15182. (DOI 10.1039/D1CP01504D ) ⭳ Bib Uses TRAVIS for SDF , Aggr.
275	D. K. Panda, B. L. Bhargava: "Intermolecular Interactions in Tetrabutylammonium Chloride Based Deep Eutectic Solvents: Classical Molecular Dynamics Studies" J. Mol. Liq. 2021, 335, 116139. (DOI 10.1016/j.molliq.2021.116139 ) ⭳ Bib Uses TRAVIS for SDF , SFac.
274	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 Uses TRAVIS for RDF, SDF , Aggr, Sankey, CMat.
273	R. Berthin, A. Serva, K. G. Reeves, E. Heid, C. Schröder, M. Salanne: "Solvation of Anthraquinone and Tempo Redox-Active Species in Acetonitrile Using a Polarizable Force Field" J. Chem. Phys. 2021, 155 (7), 74504. (DOI 10.1063/5.0061891 ) ⭳ Bib Uses TRAVIS for RDF, SDF , SFac, Power.
272	D. Rauber, F. Philippi, B. Kuttich, J. Becker, T. Kraus, P. Hunt, T. Welton, R. Hempelmann, C. W. M. Kay: "Curled Cation Structures Accelerate the Dynamics of Ionic Liquids" Phys. Chem. Chem. Phys. 2021, 23 (37), 21042–21064. (DOI 10.1039/D1CP02889H ) ⭳ Bib Uses TRAVIS for SDF , MSD.
271	A. Gutiérrez, M. Atilhan, S. Aparicio: "Molecular Dynamics Study on Water Confinement in Deep Eutectic Solvents" J. Mol. Liq. 2021, 339, 116758. (DOI 10.1016/j.molliq.2021.116758 ) ⭳ Bib Uses TRAVIS for RDF, SDF .
270	Q. Liu, T. Zhang, P. Gao, J. Gao, D. Xu, P. Zhao, L. Zhang, Y. Wang: "Separation of Indole by Designed Ionic Liquids with Dual Functional Chemical Sites: Mechanism Exploration and Experimental Validation" J. Environ. Chem. Eng. 2021, 9 (5), 105971. (DOI 10.1016/j.jece.2021.105971 ) ⭳ Bib Uses TRAVIS for SDF .
269	L. Dan, K. Zhang, Z. Huang, F. Wang, Q. Wang, J. Li: "Molecular-Level Evaluation of Ionic Transport under External Electric Fields in Biological Dielectric Liquids" J. Mol. Liq. 2021, 340, 116883. (DOI 10.1016/j.molliq.2021.116883 ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF.
268	A. K. Sieradzan, C. Czaplewski, A. Bielicka-Giełdoń, M. Bobrowski, A. Giełdoń: "Theoretical Investigation of the Structural Insights of the Interactions of γ-Fe2O3 Nanoparticle with (EMIm TFSI) Ionic Liquid" J. Mol. Liq. 2021, 340, 117198. (DOI 10.1016/j.molliq.2021.117198 ) ⭳ Bib Uses TRAVIS for SDF .
267	J. R. C. Santos, P. E. Abreu, J. M. C. Marques: "Calculation of Diffusion Coefficients of Pesticides by Employing Molecular Dynamics Simulations" J. Mol. Liq. 2021, 340, 117106. (DOI 10.1016/j.molliq.2021.117106 ) ⭳ Bib Uses TRAVIS for SDF , Aggr.
266	V. H. Paschoal, M. C. C. Ribeiro: "Structure and Dynamics of Aromatic and Alkyl Substituted Imidazolium-Based Ionic Liquids" J. Mol. Liq. 2021, 340, 117285. (DOI 10.1016/j.molliq.2021.117285 ) ⭳ Bib Uses TRAVIS for SDF , SFac.
265	K. Sau, T. Ikeshoji, S. Kim, S. Takagi, S.-I. Orimo: "Comparative Molecular Dynamics Study of the Roles of Anion–Cation and Cation–Cation Correlation in Cation Diffusion in Li2B12H12 and LiCB11H12" Chem. Mater. 2021, 33 (7), 2357–2369. (DOI 10.1021/acs.chemmater.0c04473 ) ⭳ Bib Uses TRAVIS for SDF .
264	M. H. Rahman, S. Senapati: "Effects of Ionic Liquids on Aqueous Urea Solutions: Insights into the Ionic Liquid-Assisted Protein Renaturation" J. Phys. Chem. B 2021, 125 (18), 4808–4818. (DOI 10.1021/acs.jpcb.1c00586 ) ⭳ Bib Uses TRAVIS for SDF .
263	T. C. Lourenço, L. G. Dias, J. L. F. D. Silva: "Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries" ACS Appl. Energy Mater. 2021, 4 (5), 4444–4458. (DOI 10.1021/acsaem.1c00059 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF , MSD.
262	T. D. N. Reddy, B. S. Mallik: "Hydrogen Bond Kinetics, Ionic Dynamics, and Voids in the Binary Mixtures of Protic Ionic Liquids with Alkanolamines" J. Phys. Chem. B 2021, 125 (21), 5587–5600. (DOI 10.1021/acs.jpcb.0c10658 ) ⭳ Bib Uses TRAVIS for SDF , Aggr.
261	K.-J. Jeong, J. G. McDaniel, A. Yethiraj: "Deep Eutectic Solvents: Molecular Simulations with a First-Principles Polarizable Force Field" J. Phys. Chem. B 2021, 125 (26), 7177–7186. (DOI 10.1021/acs.jpcb.1c01692 ) ⭳ Bib Uses TRAVIS for SDF .
260	N. Imoro, V. V. Shilovskikh, P. V. Nesterov, A. A. Timralieva, D. Gets, A. Nebalueva, F. V. Lavrentev, A. S. Novikov, N. D. Kondratyuk, N. D. Orekhov, E. V. Skorb: "Biocompatible pH-Degradable Functional Capsules Based on Melamine Cyanurate Self-Assembly" ACS Omega 2021, 6 (27), 17267–17275. (DOI 10.1021/acsomega.1c01124 ) ⭳ Bib Uses TRAVIS for SDF , Aggr.
259	N. V. S. Avula, A. Karmakar, R. Kumar, S. Balasubramanian: "Efficient Parametrization of Force Field for the Quantitative Prediction of the Physical Properties of Ionic Liquid Electrolytes" J. Chem. Theory Comput. 2021, 17 (7), 4274–4290. (DOI 10.1021/acs.jctc.1c00268 ) ⭳ Bib Uses TRAVIS for SDF .
258	Z. Li, V. G. Ruiz, M. Kanduč, J. Dzubiella: "Highly Heterogeneous Polarization and Solvation of Gold Nanoparticles in Aqueous Electrolytes" ACS Nano 2021, 15 (8), 13155–13165. (DOI 10.1021/acsnano.1c02668 ) ⭳ Bib Uses TRAVIS for SDF .
257	K. G. Chattaraj, S. Paul: "Underlying Mechanisms of Allopurinol in Eliminating Renal Toxicity Induced by Melamine–Uric Acid Complex Formation: A Computational Study" Chem. Res. Toxicol. 2021, 34 (9), 2054–2069. (DOI 10.1021/acs.chemrestox.1c00145 ) ⭳ Bib Uses TRAVIS for SDF , Aggr.
256	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 Uses TRAVIS for RDF, SDF .
255	E. Roos, M. Brehm: "A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc]/Water Mixtures" Phys. Chem. Chem. Phys. 2021, 23 (2), 1242–1253. (DOI 10.1039/D0CP04537C ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF, Aggr, MSD.
254	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 Uses TRAVIS for RDF, SDF , Power, Spec.
253	A. Triolo, F. Lo Celso, M. Brehm, V. D. Lisio, O. Russina: "Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization" J. Mol. Liq. 2021, 156, 115750. (DOI 10.1016/j.molliq.2021.115750 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF , CDF, SFac.
252	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 Uses TRAVIS for RDF, SDF .
251	S. Shokri, R. Sadeghi, S. Ebrahimi: "A Theoretical Study for Isopiestic Equilibrium Mixtures of Ionic Liquid 1 + Ionic Liquid 2 + Water Systems" J. Mol. Liq. 2021, 328, 115280. (DOI 10.1016/j.molliq.2021.115280 ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF.
250	M. M. Rodrigo, A. C. F. Ribeiro, G. Moço, A. M. T. D. P. V. Cabral, A. J. M. Valente, M. A. Esteso, P. E. Abreu, J. R. C. Santos, J. M. C. Marques: "Effect of Sodium Chloride on the Behaviour of the Lactose in Aqueous Solution Studied from Diffusion Experiments and Molecular Dynamics Simulations" J. Chem. Thermodyn. 2021, 155, 106370. (DOI 10.1016/j.jct.2020.106370 ) ⭳ Bib Uses TRAVIS for SDF .
249	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 Uses TRAVIS for RDF, SDF .
248	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.
247	T. Zhang, X. Bing, D. Wang, J. Gao, L. Zhang, D. Xu, Y. Zhang, Y. Wang: "Extraction and Multi-Scale Mechanism Explorations for Separating Indole from Coal Tar via Tetramethylguanidine-Based Ionic Liquids" J. Environ. Chem. Eng. 2021, 9 (3), 105255. (DOI 10.1016/j.jece.2021.105255 ) ⭳ Bib Uses TRAVIS for SDF .
246	N. Schaeffer, D. O. Abranches, L. P. Silva, M. A. R. Martins, P. J. Carvalho, O. Russina, A. Triolo, L. Paccou, Y. Guinet, A. Hedoux, J. A. P. Coutinho: "Non-ideality in Thymol + Menthol Type V Deep Eutectic Solvents" ACS Sustainable Chem. Eng. 2021, 9 (5), 2203–2211. (DOI 10.1021/acssuschemeng.0c07874 ) ⭳ Bib Uses TRAVIS for SDF .
245	P. Sappidi, X. Liu, K. E. O'Harra, J. E. Bara, C. H. Turner: "How Do Ionic Liquids "Fold" Ionenes? Computational and Experimental Analysis of Imidazolium Polymers Based on Ether and Alkyl Chain Variations Dissolved in an Ionic Liquid" Macromolecules 2021, 54 (4), 1611–1622. (DOI 10.1021/acs.macromol.0c02604 ) ⭳ Bib Uses TRAVIS for SDF .
244	M. McEldrew, Z. A. H. Goodwin, H. Zhao, M. Z. Bazant, A. A. Kornyshev: "Correlated Ion Transport and the Gel Phase in Room Temperature Ionic Liquids" J. Phys. Chem. B 2021, 125 (10), 2677–2689. (DOI 10.1021/acs.jpcb.0c09050 ) ⭳ Bib Uses TRAVIS for SDF .
243	M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E. T. J. Nibbering: "Switching between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction between 7-Hydroxyquinoline and Formate" J. Phys. Chem. A 2021, 125 (9), 1845–1859. (DOI 10.1021/acs.jpca.0c10191 ) ⭳ Bib Uses TRAVIS for SDF , CDF.
242	Ü. Taştan, P. Seeber, S. Kupfer, D. Ziegenbalg: "Photochlorination of Toluene – The thin Line between Intensification and Selectivity. Part 2: Selectivity" React. Chem. Eng. 2021, 6, 90–99. (DOI 10.1039/D0RE00366B ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF.
241	J. Han, A. Mariani, A. Varzi, S. Passerini: "Green and Low-Cost Acetate-Based Electrolytes for the Highly Reversible Zinc Anode" J. Power Sources 2021, 485, 229329. (DOI 10.1016/j.jpowsour.2020.229329 ) ⭳ Bib Uses TRAVIS for SDF .
240	M. Stasiulewicz, A. Panuszko, M. Śmiechowski, P. Bruździak, P. Maszota, J. Stangret: "Effect of Urea and Glycine Betaine on the Hydration Sphere of Model Molecules for the Surface Features of Proteins" J. Mol. Liq. 2021, 324, 115090. (DOI 10.1016/j.molliq.2020.115090 ) ⭳ Bib Uses TRAVIS for RDF, SDF , Spec.
239	M. S. Rodríguez-Barrios, A. Rodríguez-Fortea, L. M. Varela, D. Salavera, M. S. Larrechi, A. Coronas: "Structural and Quantitative Analysis of Water Association in Ethylammonium Nitrate Mixtures Using Soft Modeling Resolution of NIR Spectra and Molecular Dynamics Simulations" J. Mol. Liq. 2021, 327, 114789. (DOI 10.1016/j.molliq.2020.114789 ) ⭳ Bib Uses TRAVIS for SDF .
238	Z. Zhang, X. Liu, D. Yao, Z. Ma, J. Zhao, W. Zhang, P. Cui, M. Yixin, Z. Zhu, Y. Wang: "Molecular Kinetic Extraction Mechanism Analysis of 1-Butanol from n-Heptane-1-Butanol by Choline-Based DESs as Extractants" J. Mol. Liq. 2021, 322, 114665. (DOI 10.1016/j.molliq.2020.114665 ) ⭳ Bib Uses TRAVIS for SDF .
237	A. Biswas, B. S. Mallik: "Conformational Dynamics of Aqueous Hydrogen Peroxide from First Principles Molecular Dynamics Simulations" Phys. Chem. Chem. Phys. 2020, 22, 28286–28296. (DOI 10.1039/D0CP05451H ) ⭳ Bib Uses TRAVIS for SDF , CDF.
236	H. Bastos, R. Bento, N. Schaeffer, J. A. P. Coutinho, G. Pérez-Sánchez: "Using Coarse-Grained Molecular Dynamics to Rationalize Biomolecule Solubilization Mechanisms in Ionic Liquid-Based Colloidal Systems" Phys. Chem. Chem. Phys. 2020, 22 (42), 24771–24783. (DOI 10.1039/D0CP04942E ) ⭳ Bib Uses TRAVIS for SDF .
235	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.
234	M. H. Dokoohaki, A. R. Zolghadr, M. H. Ghatee, A. Klein: "Aqueous Solutions of Binary Ionic Liquids: Insight into Structure, Dynamics, and Interface Properties by Molecular Dynamics Simulations and DFT Methods" Phys. Chem. Chem. Phys. 2020, 22 (47), 27882–27895. (DOI 10.1039/D0CP04303F ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF, DProf.
233	S. Pal, R. Roy, S. Paul: "Potential of a Natural Deep Eutectic Solvent, Glyceline, in the Thermal Stability of the Trp-Cage Mini-Protein" J. Phys. Chem. B 2020, 124 (35), 7598–7610. (DOI 10.1021/acs.jpcb.0c03501 ) ⭳ Bib Uses TRAVIS for SDF .
232	U. Kapoor, J. K. Shah: "Macroscopic Differentiators for Microscopic Structural Nonideality in Binary Ionic Liquid Mixtures" J. Phys. Chem. B 2020, 124 (36), 7849–7856. (DOI 10.1021/acs.jpcb.0c03740 ) ⭳ Bib Uses TRAVIS for SDF .
231	X. Bing, Z. Wang, F. Wei, J. Gao, D. Xu, L. Zhang, Y. Wang: "Separation of M-Cresol from Coal Tar Model Oil Using Propylamine-Based Ionic Liquids: Extraction and Interaction Mechanism Exploration" ACS Omega 2020, 5 (36), 23090–23098. (DOI 10.1021/acsomega.0c02863 ) ⭳ Bib Uses TRAVIS for SDF .
230	J. Hunold, J. Eisermann, M. Brehm, D. Hinderberger: "Characterization of Aqueous Lower-Polarity Solvation Shells around Amphiphilic 2,2,6,6-Tetramethylpiperidine-1-oxyl Radicals in Water" J. Phys. Chem. B 2020, 124 (39), 8601–8609. (DOI 10.1021/acs.jpcb.0c04863 ) ⭳ Bib Uses TRAVIS for SDF , CDF.
229	H. Jung, A. Yethiraj: "Phase Behavior of Poly(Ethylene Oxide) in Room Temperature Ionic Liquids: A Molecular Simulation and Deep Neural Network Study" J. Phys. Chem. B 2020, 124 (41), 9230–9238. (DOI 10.1021/acs.jpcb.0c06510 ) ⭳ Bib Uses TRAVIS for SDF .
228	K. G. Chattaraj, S. Paul: "Investigation on the Mechanisms of Synchronous Interaction of K3Cit with Melamine and Uric Acid That Avoids the Formation of Large Clusters" J. Chem. Inf. Model. 2020, 60 (10), 4827–4844. (DOI 10.1021/acs.jcim.0c00384 ) ⭳ Bib Uses TRAVIS for SDF .
227	Z. Li, V. G. Ruiz, M. Kanduč, J. Dzubiella: "Ion-specific Adsorption on Bare Gold (Au) Nanoparticles in Aqueous Solutions: Double-Layer Structure and Surface Potentials" Langmuir 2020, 36 (45), 13457–13468. (DOI 10.1021/acs.langmuir.0c02097 ) ⭳ Bib Uses TRAVIS for SDF .
226	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.
225	J. Rajbangshi, S. Banerjee, P. K. Ghorai, R. Biswas: "Cosolvent Polarity Dependence of Solution Structure in [BMIm] [PF6] + Acetonitrile/1,4-Dioxane/Hexane Binary Mixtures: Insights from Composition Dependent Voronoi Polyhedra Analyses, Iso-Surfaces and Radial Distribution Functions" J. Mol. Liq. 2020, 317, 113746. (DOI 10.1016/j.molliq.2020.113746 ) ⭳ Bib Uses TRAVIS for SDF .
224	W. Meng, Y. Jiang, D. Rothschild, M. Lipke, G. Hall, L. Wang: "Modeling the Structure and Infrared Spectra of Omega-3 Fatty Acid Esters" J. Chem. Phys. 2020, 153 (3), 35101. (DOI 10.1063/5.0015402 ) ⭳ Bib Uses TRAVIS for SDF .
223	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 Uses TRAVIS for RDF, SDF .
222	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 Uses TRAVIS for RDF, SDF , Sankey.
221	S. Borah, P. P. Kumar: "Hydration Structure of As–III Aqueous Solutions from ab initio Molecular Dynamics Simulations" J. Mol. Liq. 2020, 318, 114056. (DOI 10.1016/j.molliq.2020.114056 ) ⭳ Bib Uses TRAVIS for SDF .
220	A. Triolo, F. Lo Celso, N. V. Plechkova, F. Leonelli, S. Gärtner, D. S. Keeble, O. Russina: "Structure of Anisole Derivatives by Total Neutron and X-Ray Scattering: Evidences of Weak C H⋯O and C H⋯π Interactions in the Liquid State" J. Mol. Liq. 2020, 314, 113795. (DOI 10.1016/j.molliq.2020.113795 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF , CDF, SFac.
219	J. Han, M. Zarrabeitia, A. Mariani, Z. Jusys, M. Hekmatfar, H. Zhang, D. Geiger, U. Kaiser, R. J. Behm, A. Varzi, S. Passerini: "Halide-Free Water-in-Salt Electrolytes for Stable Aqueous Sodium-Ion Batteries" Nano Energy 2020, 77, 105176. (DOI 10.1016/j.nanoen.2020.105176 ) ⭳ Bib Uses TRAVIS for SDF , CDF.
218	N. Kumar, P. K. Naik, T. Banerjee: "Molecular Modeling Insights in the Extraction of Benzene from Hydrocarbon Stream Using Deep Eutectic Solvent" J. Mol. Liq. 2020, 317, 113909. (DOI 10.1016/j.molliq.2020.113909 ) ⭳ Bib Uses TRAVIS for SDF , CDF.
217	S. Borah: "Hydration Properties of HnPO4n−3 (n = 0−3) from ab initio Molecular Dynamics Simulations" J. Phys. Chem. B 2020, 124 (26), 5454–5464. (DOI 10.1021/acs.jpcb.0c01769 ) ⭳ Bib Uses TRAVIS for SDF , CDF.
216	F. Chen, L. Zhang, Z. Liu, G. Yu: "Cluster Formation and its Role in the Elimination of Azeotrope of the Acetone–Methanol Mixture by Ionic Liquids" Ind. Eng. Chem. Res. 2020, 59 (29), 13271–13282. (DOI 10.1021/acs.iecr.0c01292 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF , CDF.
215	A. M. Sampaio, L. J. A. Siqueira: "Ether-Functionalized Sulfonium Ionic Liquid and its Binary Mixtures with Acetonitrile As Electrolyte for Electrochemical Double Layer Capacitors: A Molecular Dynamics Study" J. Phys. Chem. B 2020, 124 (30), 6679–6689. (DOI 10.1021/acs.jpcb.0c02643 ) ⭳ Bib Uses TRAVIS for SDF .
214	T. D. N. Reddy, B. S. Mallik: "Connecting Correlated and Uncorrelated Transport to Dynamics of Ionic Interactions in Cyclic Ammonium-Based Ionic Liquids" J. Phys. Chem. B 2020, 124 (31), 6813–6824. (DOI 10.1021/acs.jpcb.0c00577 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF , Aggr, MSD.
213	M. H. Kowsari, S. M. Torabi: "Molecular Dynamics Insights into the Nanoscale Structural Organization and Local Interaction of Aqueous Solutions of Ionic Liquid 1-Butyl-3-Methylimidazolium Nitrate" J. Phys. Chem. B 2020, 124 (32), 6972–6985. (DOI 10.1021/acs.jpcb.0c01803 ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF, SFac.
212	S. Yadav, A. Chandra: "Solvation Shell of the Nitrite Ion in Water: An ab initio Molecular Dynamics Study" J. Phys. Chem. B 2020, 124 (33), 7194–7204. (DOI 10.1021/acs.jpcb.0c02221 ) ⭳ Bib Uses TRAVIS for SDF .
211	K.-J. Jeong, J. G. McDaniel, A. Yethiraj: "A Transferable Polarizable Force Field for Urea Crystals and Aqueous Solutions" J. Phys. Chem. B 2020, 124 (34), 7475–7483. (DOI 10.1021/acs.jpcb.0c05814 ) ⭳ Bib Uses TRAVIS for SDF .
210	N. Paul, P. K. Naik, B. D. Ribeiro, P. S. G. Pattader, I. M. Marrucho, T. Banerjee: "Molecular Dynamics Insights and Water Stability of Hydrophobic Deep Eutectic Solvents Aided Extraction of Nitenpyram from an Aqueous Environment" J. Phys. Chem. B 2020, 124 (34), 7405–7420. (DOI 10.1021/acs.jpcb.0c03647 ) ⭳ Bib Uses TRAVIS for SDF , CDF.
209	G. Saielli: "Computational NMR Spectroscopy of Ionic Liquids: [C4C1Im]Cl/Water Mixtures" Molecules 2020, 25 (9), 2085. (DOI 10.3390/molecules25092085 ) ⭳ Bib Uses TRAVIS for SDF .
208	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 Uses TRAVIS for RDF, SDF .
207	L. Maritsa, A. Bol, S. Aparicio: "Densification and Tribofilm Formation in Hydrocarbon Nanofluids Induced by MoS2 Nanotubes" J. Mol. Liq. 2020, 311, 113291. (DOI 10.1016/j.molliq.2020.113291 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF .
206	S. Borah: "Spatially Resolved Hydration Shells and Dynamics of Different Sulfur Species in Water from First-Principle Molecular Dynamics Simulations" J. Mol. Liq. 2020, 312, 113387. (DOI 10.1016/j.molliq.2020.113387 ) ⭳ Bib Uses TRAVIS for SDF .
205	E. A. Crespo, N. Schaeffer, J. A. P. Coutinho, G. Pérez-Sánchez: "Improved Coarse-Grain Model to Unravel the Phase Behavior of 1-Alkyl-3-Methylimidazolium-Based Ionic Liquids through Molecular Dynamics Simulations" J. Colloid Interface Sci. 2020, 574, 324–336. (DOI 10.1016/j.jcis.2020.04.063 ) ⭳ Bib Uses TRAVIS for SDF .
204	L. Sapir, D. Harries: "Restructuring a Deep Eutectic Solvent by Water: The Nanostructure of Hydrated Choline Chloride/Urea" J. Chem. Theory Comput. 2020, 16 (5), 3335–3342. (DOI 10.1021/acs.jctc.0c00120 ) ⭳ Bib Uses TRAVIS for SDF .
203	F. Khorrami, M. H. Kowsari: "Tracing Local Nanostructure of the Aqueous Solutions of the Biocompatible [Cho][Gly] Ionic Liquid: Importance of Hydrogen Bond Attraction between Like-Charged Ions" J. Phys. Chem. B 2020, 124 (18), 3770–3783. (DOI 10.1021/acs.jpcb.0c01796 ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF, Spec.
202	M. Soleymanibrojeni, H. Shi, F. Liu, E.-H. Han: "Water in Confinement of Epoxy Layer and Hydroxylated (001) γ-Alumina: An Atomistic Simulation View" J. Mol. Liq. 2020, 307, 112976. (DOI 10.1016/j.molliq.2020.112976 ) ⭳ Bib Uses TRAVIS for SDF .
201	L. Zhang, X. Bing, Z. Cui, J. A. Labarta, D. Xu, J. Gao, S. Zhou, Y. Wang: "Multiscale Exploration and Experimental Insights into Separating Neutral Heterocyclic Nitrogen Compounds Using [EMIm][NO3] as an Extractant" ACS Sustain. Chem. Eng. 2020, 8 (14), 5662–5673. (DOI 10.1021/acssuschemeng.0c00304 ) ⭳ Bib Uses TRAVIS for SDF .
200	E. S. C. Ferreira, I. V. Voroshylova, N. M. Figueiredo, C. M. Pereira, M. N. D. S. Cordeiro: "Computational and Experimental Study of Propeline: A Choline Chloride Based Deep Eutectic Solvent" J. Mol. Liq. 2020, 298, 111978. (DOI 10.1016/j.molliq.2019.111978 ) ⭳ Bib Uses TRAVIS for SDF .
199	M. M. Alavianmehr, R. Ahmadi, N. Aguilar, M. El-Shaikh, S. M. Hosseini, S. Aparicio: "Thermophysical and Molecular Modelling Insights into Glycerol + Alcohol Liquid Mixtures" J. Mol. Liq. 2020, 297, 111811. (DOI 10.1016/j.molliq.2019.111811 ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF.
198	A. S. Tot, Č. Podlipnik, M. Bešter-Rogač, S. B. Gadžurić, M. B. Vraneš: "Influence of Oxygen Functionalization on Physico-Chemical Properties of Imidazolium Based Ionic Liquids – Experimental and Computational Study" Arabian J. Chem. 2020, 13 (1), 1598–1611. (DOI 10.1016/j.arabjc.2017.12.011 ) ⭳ Bib Uses TRAVIS for SDF .
197	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 Uses TRAVIS for RDF, SDF .
196	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.
195	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 Uses TRAVIS for RDF, SDF , SFac.
194	H. N. Dilip, D. Chakraborty: "Effect of Cosolvents in the Preferential Binding Affinity of Water in Aqueous Solutions of Amino Acids and Amides" J. Mol. Liq. 2020, 300, 112375. (DOI 10.1016/j.molliq.2019.112375 ) ⭳ Bib Uses TRAVIS for SDF .
193	T. D. N. Reddy, B. S. Mallik: "Hydration Behavior of Protic Ionic Pair of Methyl Ammonium Formate: A Comparative Molecular Dynamics Simulation Study with Their Conjugate Neutral Forms" Comput. Theor. Chem. 2020, 1172, 112663. (DOI 10.1016/j.comptc.2019.112663 ) ⭳ Bib Uses TRAVIS for SDF , CDF.
192	A. Biswas, B. S. Mallik: "Distinctive Behavior and Two-Dimensional Vibrational Dynamics of Water Molecules inside Glycine Solvation Shell" RSC Adv. 2020, 10 (11), 6658–6670. (DOI 10.1039/C9RA10521B ) ⭳ Bib Uses TRAVIS for SDF , CDF.
191	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.
190	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 .
189	A. Biswas, B. S. Mallik: "Structure and Stretching Dynamics of Water Molecules around an Amphiphilic Amide from FPMD Simulations: A Case Study of N,N-Dimethylformamide" J. Mol. Liq. 2020, 302, 112524. (DOI 10.1016/j.molliq.2020.112524 ) ⭳ Bib Uses TRAVIS for SDF , CDF.
188	T. R. Kartha, B. S. Mallik: "Revisiting LiClO4 as an Electrolyte for Li-Ion Battery: Effect of Aggregation Behavior on Ion-Pairing Dynamics and Conductance" J. Mol. Liq. 2020, 302, 112536. (DOI 10.1016/j.molliq.2020.112536 ) ⭳ Bib Uses TRAVIS for SDF .
187	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.
186	M. A. A. Rocha, D. Kerlé, J. Kiefer, W. Schröer, B. Rathke: "Liquid–Liquid Phase Behavior of Solutions of 1,3-Diethylimidazolium Bis((trifluoromethyl)sulfonyl)amide in N-Alkyl Alcohols" J. Chem. Eng. Data 2020, 65 (3), 1345–1357. (DOI 10.1021/acs.jced.9b00800 ) ⭳ Bib Uses TRAVIS for SDF .
185	R. Paul, S. Paul: "Computational Study of Encapsulation of Polyaromatic Hydrocarbons by Endo-Functionalized Receptors in Nonpolar Medium" J. Chem. Inf. Model. 2020, 60 (1), 212–225. (DOI 10.1021/acs.jcim.9b00799 ) ⭳ Bib Uses TRAVIS for SDF .
184	G. I. Olgenblum, L. Sapir, D. Harries: "Properties of Aqueous Trehalose Mixtures: Glass Transition and Hydrogen Bonding" J. Chem. Theory Comput. 2020, 16 (2), 1249–1262. (DOI 10.1021/acs.jctc.9b01071 ) ⭳ Bib Uses TRAVIS for SDF .
183	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.
182	J. G. Neumann, H. Stassen: "Anion Effect on Gas Absorption in Imidazolium-Based Ionic Liquids" J. Chem. Inf. Model. 2020, 60 (2), 661–666. (DOI 10.1021/acs.jcim.9b00885 ) ⭳ Bib Uses TRAVIS for SDF .
181	K. G. Chattaraj, R. Paul, S. Paul: "Switching of Self-Assembly to Solvent-Assisted Assembly of Molecular Motor: Unveiling the Mechanisms of Dynamic Control on Solvent Exchange" Langmuir 2020, 36 (7), 1773–1792. (DOI 10.1021/acs.langmuir.9b03718 ) ⭳ Bib Uses TRAVIS for SDF .
180	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 .
179	A. Gutiérrez, M. Atilhan, S. Aparicio: "Theoretical Study on Deep Eutectic Solvents As Vehicles for the Delivery of Anesthetics" J. Phys. Chem. B 2020, 124 (9), 1794–1805. (DOI 10.1021/acs.jpcb.9b11756 ) ⭳ Bib Uses TRAVIS for SDF , CDF.
178	S. Pal, S. Paul: "Conformational Deviation of Thrombin Binding G-Quadruplex Aptamer (TBA) in Presence of Divalent Cation Sr2+: A Classical Molecular Dynamics Simulation Study" Int. J. Biol. Macromol. 2019, 121, 350–363. (DOI 10.1016/j.ijbiomac.2018.09.102 ) ⭳ Bib Uses TRAVIS for SDF .
177	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.
176	K. G. Chattaraj, S. Paul: "How Does Temperature Modulate the Structural Properties of Aggregated Melamine in Aqueous Solution—An Answer from Classical Molecular Dynamics Simulation" J. Chem. Phys. 2019, 150 (6), 64501. (DOI 10.1063/1.5066388 ) ⭳ Bib Uses TRAVIS for SDF , Aggr.
175	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.
174	M. Shafiei, M. von Domaros, D. Bratko, A. Luzar: "Anisotropic Structure and Dynamics of Water under Static Electric Fields" J. Chem. Phys. 2019, 150 (7), 74505. (DOI 10.1063/1.5079393 ) ⭳ Bib Uses TRAVIS for SDF .
173	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.
172	M. Fakhraee: "Amino Acid Ionic Liquids Based on Imidazolium-Hydroxyl Functionalized Cation: New Insight from Molecular Dynamics Simulations" J. Mol. Liq. 2019, 279, 51–62. (DOI 10.1016/j.molliq.2019.01.109 ) ⭳ Bib Uses TRAVIS for SDF .
171	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 .
170	N. Schaeffer, G. Pérez-Sánchez, H. Passos, J. R. B. Gomes, N. Papaiconomou, J. A. P. Coutinho: "Mechanisms of Phase Separation in Temperature-Responsive Acidic Aqueous Biphasic Systems" Phys. Chem. Chem. Phys. 2019, 21 (14), 7462–7473. (DOI 10.1039/C8CP07750A ) ⭳ Bib Uses TRAVIS for SDF .
169	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 .
168	K. G. Vishnu, A. Strachan: "Investigation of Structural Ordering in Network Forming Ionic Liquids: A Molecular Dynamics Study" J. Chem. Phys. 2019, 150 (14), 144904. (DOI 10.1063/1.5082186 ) ⭳ Bib Uses TRAVIS for SDF , SFac.
167	J. Sánchez-Badillo, M. Gallo, R. A. Guirado-López, J. López-Lemus: "Thermodynamic, Structural and Dynamic Properties of Ionic Liquids [C4MIm][CF3COO], [C4MIm][Br] in the Condensed Phase, Using Molecular Simulations" RSC Adv. 2019, 9 (24), 13677–13695. (DOI 10.1039/C9RA02058F ) ⭳ Bib Uses TRAVIS for SDF , CDF.
166	A. Gutiérrez, S. Aparicio, M. Atilhan: "Design of Arginine-Based Therapeutic Deep Eutectic Solvents as Drug Solubilization Vehicles for Active Pharmaceutical Ingredients" Phys. Chem. Chem. Phys. 2019, 21 (20), 10621–10634. (DOI 10.1039/C9CP01408J ) ⭳ Bib Uses TRAVIS for SDF , CDF.
165	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.
164	M. E. D. Pietro, T. Margola, G. Celebre, G. D. Luca, G. Saielli: "A Combined LX-NMR and Molecular Dynamics Investigation of the Bulk and Local Structure of Ionic Liquid Crystals" Soft Matter 2019, 15 (22), 4486–4497. (DOI 10.1039/C9SM00612E ) ⭳ Bib Uses TRAVIS for SDF .
163	A. J. Silveira, S. Pereda, F. W. Tavares, C. R. A. Abreu: "A Molecular Dynamics Study of the Solvation of Carbon Dioxide and Other Compounds in the Ionic Liquids [EMIm][B(CN)4] and [EMIm][NTf2]" Fluid Phase Equilib. 2019, 491, 1–11. (DOI 10.1016/j.fluid.2019.03.007 ) ⭳ Bib Uses TRAVIS for SDF , CDF.
162	D. W. Shin, N. L. Mai, S.-W. Bae, Y.-M. Koo: "Enhanced Lipase-Catalyzed Synthesis of Sugar Fatty Acid Esters Using Supersaturated Sugar Solution in Ionic Liquids" Enzyme Microb. Technol. 2019, 126, 18–23. (DOI 10.1016/j.enzmictec.2019.03.004 ) ⭳ Bib Uses TRAVIS for SDF .
161	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.
160	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 .
159	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.
158	K. G. Chattaraj, S. Paul: "Underlying Mechanistic Insights into the Structural Properties of Melamine and Uric Acid Complexes with Compositional Variation under Ambient Conditions" J. Chem. Phys. 2019, 151 (5), 54503. (DOI 10.1063/1.5094220 ) ⭳ Bib Uses TRAVIS for SDF .
157	M. Zhao, B. Wu, S. I. Lall-Ramnarine, J. D. Ramdihal, K. A. Papacostas, E. D. Fernandez, R. A. Sumner, C. J. Margulis, J. F. Wishart, E. W. Castner: "Structural Analysis of Ionic Liquids with Symmetric and Asymmetric Fluorinated Anions" J. Chem. Phys. 2019, 151 (7), 74504. (DOI 10.1063/1.5111643 ) ⭳ Bib Uses TRAVIS for SDF .
156	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 .
155	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 .
154	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.
153	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.
152	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.
151	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 .
150	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.
149	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.
148	J. L. Trenzado, A. Gutiérrez, R. Alcalde, M. Atilhan, S. Aparicio: "Insights on [BMIm][BF4] and [BMIm][PF6] Ionic Liquids and Their Binary Mixtures with Acetone and Acetonitrile" J. Mol. Liq. 2019, 294, 111632. (DOI 10.1016/j.molliq.2019.111632 ) ⭳ Bib Uses TRAVIS for SDF , CDF.
147	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 .
146	S. Paul, S. Paul: "The Conformational Stability of Terminal Helices of λ-Repressor Protein in Aqueous Dodine and Choline-O-Sulfate Solutions" Int. J. Biol. Macromol. 2019, 154, 1332–1346. (DOI 10.1016/j.ijbiomac.2019.11.013 ) ⭳ Bib Uses TRAVIS for SDF .
145	C. Hölzl, P. Kibies, S. Imoto, J. Noetzel, M. Knierbein, P. Salmen, M. Paulus, J. Nase, C. Held, G. Sadowski, D. Marx, S. M. Kast, D. Horinek: "Structure and Thermodynamics of Aqueous Urea Solutions from Ambient to Kilobar Pressures: From Thermodynamic Modeling, Experiments, and First Principles Simulations to an Accurate Force Field Description" Biophys. Chem. 2019, 254, 106260. (DOI 10.1016/j.bpc.2019.106260 ) ⭳ Bib Uses TRAVIS for SDF .
144	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.
143	A. M. Sampaio, E. E. Fileti, L. J. A. Siqueira: "Atomistic Study of the Physical Properties of Sulfonium-Based Ionic Liquids as Electrolyte for Supercapacitors" J. Mol. Liq. 2019, 296, 112065. (DOI 10.1016/j.molliq.2019.112065 ) ⭳ Bib Uses TRAVIS for SDF .
142	E. A. Vázquez-Montelongo, G. A. Cisneros, H. M. Flores-Ruiz: "Multipolar/Polarizable Molecular Dynamics Simulations of Liquid–Liquid Extraction of Benzene from Hydrocarbons Using Ionic Liquids" J. Mol. Liq. 2019, 296, 111846. (DOI 10.1016/j.molliq.2019.111846 ) ⭳ Bib Uses TRAVIS for SDF .
141	S. M. Melnikov, M. Stein: "Solvation and Dynamics of CO2 in Aqueous Alkanolamine Solutions" ACS Sustainable Chem. Eng. 2019, 7 (1), 1028–1037. (DOI 10.1021/acssuschemeng.8b04666 ) ⭳ Bib Uses TRAVIS for SDF .
140	S. Biswas, B. S. Mallik: "Vibration Spectral Dynamics of Weakly Coordinating Water Molecules near an Anion: FPMD Simulations of an Aqueous Solution of Tetrafluoroborate" J. Phys. Chem. B 2019, 123 (9), 2135–2146. (DOI 10.1021/acs.jpcb.9b00069 ) ⭳ Bib Uses TRAVIS for SDF .
139	A. Gupta, S. Kaur, H. K. Kashyap: "How Water Permutes the Structural Organization and Microscopic Dynamics of Cholinium Glycinate Biocompatible Ionic Liquid" J. Phys. Chem. B 2019, 123 (9), 2057–2069. (DOI 10.1021/acs.jpcb.8b10235 ) ⭳ Bib Uses TRAVIS for SDF .
138	D. Ojha, A. Chandra: "Urea in Water: Structure, Dynamics, and Vibrational Echo Spectroscopy from First-Principles Simulations" J. Phys. Chem. B 2019, 123 (15), 3325–3336. (DOI 10.1021/acs.jpcb.9b01904 ) ⭳ Bib Uses TRAVIS for SDF .
137	S. Pal, S. Paul: "Effect of Hydrated and Nonhydrated Choline Chloride–Urea Deep Eutectic Solvent (Reline) on Thrombin-Binding G-Quadruplex Aptamer (TBA): A Classical Molecular Dynamics Simulation Study" J. Phys. Chem. C 2019, 123 (18), 11686–11698. (DOI 10.1021/acs.jpcc.9b01111 ) ⭳ Bib Uses TRAVIS for SDF .
136	M. Moosavi, N. Banazadeh, M. Torkzadeh: "Structure and Dynamics in Amino Acid Choline-Based Ionic Liquids: A Combined QTAIM, NXI, DFT, and Molecular Dynamics Study" J. Phys. Chem. B 2019, 123 (18), 4070–4084. (DOI 10.1021/acs.jpcb.9b01799 ) ⭳ Bib Uses TRAVIS for SDF .
135	M. Pagliai, G. Funghi, D. Vassetti, P. Procacci, R. Chelli, G. Cardini: "Imidazole in Aqueous Solution: Hydrogen Bond Interactions and Structural Reorganization with Concentration" J. Phys. Chem. B 2019, 123 (18), 4055–4064. (DOI 10.1021/acs.jpcb.9b01611 ) ⭳ Bib Uses TRAVIS for SDF .
134	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 .
133	A. T. Nasrabadi, V. Ganesan: "Structure and Transport Properties of Lithium-Doped Aprotic and Protic Ionic Liquid Electrolytes: Insights from Molecular Dynamics Simulations" J. Phys. Chem. B 2019, 123 (26), 5588–5600. (DOI 10.1021/acs.jpcb.9b04477 ) ⭳ Bib Uses TRAVIS for SDF .
132	J. Norell, A. Ljungdahl, M. Odelius: "Interdependent Electronic Structure, Protonation, and Solvatization of Aqueous 2-Thiopyridone" J. Phys. Chem. B 2019, 123 (26), 5555–5567. (DOI 10.1021/acs.jpcb.9b03084 ) ⭳ Bib Uses TRAVIS for SDF .
131	Z. Gong, H. Sun: "Extension of Team Force-Field Database to Ionic Liquids" J. Chem. Eng. Data 2019, 64 (9), 3718–3730. (DOI 10.1021/acs.jced.9b00050 ) ⭳ Bib Uses TRAVIS for SDF , CDF.
130	T. Aashish, B. S. Mallik: "Rattling Transport of Lithium Ion in the Cavities of Model Solid Electrolyte Interphase" J. Phys. Chem. C 2019, 123 (41), 25015–25024. (DOI 10.1021/acs.jpcc.9b04160 ) ⭳ Bib Uses TRAVIS for SDF , SFac.
129	M. Fakhraee, O. Akhavan: "Ultrahigh Permeable C2N-Inspired Graphene Nanomesh Membranes Versus Highly Strained C2N for Reverse Osmosis Desalination" J. Phys. Chem. B 2019, 123 (41), 8740–8752. (DOI 10.1021/acs.jpcb.9b07015 ) ⭳ Bib Uses TRAVIS for SDF .
128	A. Biswas, A. Priyadarsini, B. S. Mallik: "Dynamics and Spectral Response of Water Molecules around Tetramethylammonium Cation" J. Phys. Chem. B 2019, 123 (41), 8753–8766. (DOI 10.1021/acs.jpcb.9b05466 ) ⭳ Bib Uses TRAVIS for SDF , CDF.
127	K. Bernardino, T. A. Lima, M. C. C. Ribeiro: "Low-Temperature Phase Transitions of the Ionic Liquid 1-Ethyl-3-methylimidazolium Dicyanamide" J. Phys. Chem. B 2019, 123 (44), 9418–9427. (DOI 10.1021/acs.jpcb.9b07654 ) ⭳ Bib Uses TRAVIS for SDF , Aggr.
126	I. Shumilin, C. Allolio, D. Harries: "How Sugars Modify Caffeine Self-Association and Solubility: Resolving a Mechanism of Selective Hydrotropy" J. Am. Chem. Soc. 2019, 141 (45), 18056–18063. (DOI 10.1021/jacs.9b07056 ) ⭳ Bib Uses TRAVIS for SDF .
125	R. Gupta, T. R. Kartha, B. S. Mallik: "Solvation Structure and Dynamics of Alkali Metal Halides in an Ionic Liquid from Classical Molecular Dynamics Simulations" ACS Omega 2019, 4 (22), 19556–19564. (DOI 10.1021/acsomega.9b01672 ) ⭳ Bib Uses TRAVIS for SDF .
124	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 .
123	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.
122	K. Newcomb, S. P. Tiwari, N. Rai, E. J. Maginn: "A Molecular Dynamics Investigation of Actinyl–Ligand Speciation in Aqueous Solution" Phys. Chem. Chem. Phys. 2018, 20 (23), 15753–15763. (DOI 10.1039/C8CP01944D ) ⭳ Bib Uses TRAVIS for SDF .
121	B. Docampo-Álvarez, V. Gómez-González, T. Méndez-Morales, J. R. Rodríguez, O. Cabeza, M. Turmine, L. J. Gallego, L. M. Varela: "The Effect of Alkyl Chain Length on the Structure and Thermodynamics of Protic–Aprotic Ionic Liquid Mixtures: A Molecular Dynamics Study" Phys. Chem. Chem. Phys. 2018, 20 (15), 9938–9949. (DOI 10.1039/C8CP00575C ) ⭳ Bib Uses TRAVIS for SDF .
120	F. Sessa, V. Migliorati, A. Serva, A. Lapi, G. Aquilanti, G. Mancini, P. D'Angelo: "On the Coordination of Zn2+ Ion in Tf2N− Based Ionic Liquids: Structural and Dynamic Properties Depending on the Nature of the Organic Cation" Phys. Chem. Chem. Phys. 2018, 20 (4), 2662–2675. (DOI 10.1039/C7CP07497B ) ⭳ Bib Uses TRAVIS for SDF .
119	M. Moosavi, F. Khashei, E. Sedghamiz: "Molecular Dynamics Simulation of Geminal Dicationic Ionic Liquids [Cn(MIm)2][NTf2]2 – Structural and Dynamical Properties" Phys. Chem. Chem. Phys. 2018, 20 (1), 435–448. (DOI 10.1039/C7CP05681H ) ⭳ Bib Uses TRAVIS for SDF .
118	P. F. Cardoso, J. S. L. C. Fernandez, L. F. Lepre, R. A. Ando, M. C. Gomes, L. J. A. Siqueira: "Molecular Dynamics Simulations of Polyethers and a Quaternary Ammonium Ionic Liquid as CO2 Absorbers" J. Chem. Phys. 2018, 148 (13), 134908. (DOI 10.1063/1.5019431 ) ⭳ Bib Uses TRAVIS for SDF .
117	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.
116	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.
115	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.
114	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 .
113	S. Agrawal, H. K. Kashyap: "Structures of Binary Mixtures of Ionic Liquid 1-Butyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide with Primary Alcohols: The Role of Hydrogen-Bonding" J. Mol. Liq. 2018, 261, 337–349. (DOI 10.1016/j.molliq.2018.03.124 ) ⭳ Bib Uses TRAVIS for SDF .
112	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.
111	I. B. H. Prastiawan, J. Xu, Y. Ootani, Y. Higuchi, N. Ozawa, S. Maruyama, Y. Matsumoto, M. Kubo: "Molecular Interactions between Pentacene and Imidazolium Ionic Liquids: A Molecular Dynamics Study" Chem. Lett. 2018, 47 (9), 1154–1157. (DOI 10.1246/cl.180450 ) ⭳ Bib Uses TRAVIS for SDF .
110	M. H. Kowsari, L. Tohidifar: "Systematic Evaluation and Refinement of Existing All‐Atom Force Fields for the Simulation of Liquid Acetonitrile" J. Comput. Chem. 2018, 39 (23), 1843–1853. (DOI 10.1002/jcc.25337 ) ⭳ Bib Uses TRAVIS for SDF , CDF.
109	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.
108	M. Pezeshki, M. H. Ghatee: "Properties Investigation of Protic Morpholinium-Based Ionic Liquids by Molecular Dynamics Simulation and Quantum Chemical Calculations" J. Mol. Liq. 2018, 272, 554–564. (DOI 10.1016/j.molliq.2018.09.053 ) ⭳ Bib Uses TRAVIS for SDF .
107	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 .
106	E. O. Fetisov, D. B. Harwood, I.-F. W. Kuo, S. E. E. Warrag, M. C. Kroon, C. J. Peters, J. I. Siepmann: "First-Principles Molecular Dynamics Study of a Deep Eutectic Solvent: Choline Chloride/Urea and Its Mixture with Water" J. Phys. Chem. B 2018, 122 (3), 1245–1254. (DOI 10.1021/acs.jpcb.7b10422 ) ⭳ Bib Uses TRAVIS for SDF , CDF, Spec.
105	S. Yadav, A. Chandra: "Structural and Dynamical Nature of Hydration Shells of the Carbonate Ion in Water: An ab initio Molecular Dynamics Study" J. Phys. Chem. B 2018, 122 (4), 1495–1504. (DOI 10.1021/acs.jpcb.7b11636 ) ⭳ Bib Uses TRAVIS for SDF .
104	R. Biswas, P. Ghosh, T. Banerjee, S. M. Ali, A. K. S. Deb: "Interfacial Behavior of Cs+, K+, Na+, and Rb+ Extraction in the Presence of Dibenzo-18-crown-6 from the Nitrobenzene–Water Biphasic System: Experimental, Quantum Chemical, and Molecular Dynamic Studies" ACS Omega 2018, 3 (2), 1663–1674. (DOI 10.1021/acsomega.7b01828 ) ⭳ Bib Uses TRAVIS for SDF .
103	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.
102	S. Borah, P. P. Kumar: "First-Principle Molecular Dynamics Investigation of Waterborne As-V Species" J. Phys. Chem. B 2018, 122 (12), 3153–3162. (DOI 10.1021/acs.jpcb.7b12482 ) ⭳ Bib Uses TRAVIS for SDF .
101	P. K. Naik, M. Mohan, T. Banerjee, S. Paul, V. V. Goud: "Molecular Dynamic Simulations for the Extraction of Quinoline from Heptane in the Presence of a Low-cost Phosphonium-Based Deep Eutectic Solvent" J. Phys. Chem. B 2018, 122 (14), 4006–4015. (DOI 10.1021/acs.jpcb.7b10914 ) ⭳ Bib Uses TRAVIS for SDF , CDF.
100	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 .
99	A. T. Nasrabadi, L. D. Gelb: "How Proton Transfer Equilibria Influence Ionic Liquid Properties: Molecular Simulations of Alkylammonium Acetates" J. Phys. Chem. B 2018, 122 (22), 5961–5971. (DOI 10.1021/acs.jpcb.8b01631 ) ⭳ Bib Uses TRAVIS for SDF .
98	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 .
97	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 .
96	S. Dasari, B. S. Mallik: "Nondiffusive Rotational Jump Dynamics in Ethyl Ammonium Nitrate" J. Phys. Chem. B 2018, 122 (42), 9738–9746. (DOI 10.1021/acs.jpcb.8b06372 ) ⭳ Bib Uses TRAVIS for SDF , CDF, SFac.
95	B. Doherty, O. Acevedo: "OPLS Force Field for Choline Chloride-Based Deep Eutectic Solvents" J. Phys. Chem. B 2018, 122 (43), 9982–9993. (DOI 10.1021/acs.jpcb.8b06647 ) ⭳ Bib Uses TRAVIS for SDF , CDF.
94	G. Kumar, T. R. Kartha, B. S. Mallik: "Novelty of Lithium Salt Solution in Sulfone and Dimethyl Carbonate-Based Electrolytes for Lithium-Ion Batteries: A Classical Molecular Dynamics Simulation Study of Optimal Ion Diffusion" J. Phys. Chem. C 2018, 122 (46), 26315–26325. (DOI 10.1021/acs.jpcc.8b06581 ) ⭳ Bib Uses TRAVIS for SDF .
93	P. Kumari, Shobhna, S. Kaur, H. K. Kashyap: "Influence of Hydration on the Structure of Reline Deep Eutectic Solvent: A Molecular Dynamics Study" ACS Omega 2018, 3 (11), 15246–15255. (DOI 10.1021/acsomega.8b02447 ) ⭳ Bib Uses TRAVIS for SDF .
92	R. Verma, M. Mohan, V. V. Goud, T. Banerjee: "Operational Strategies and Comprehensive Evaluation of Menthol Based Deep Eutectic Solvent for the Extraction of Lower Alcohols from Aqueous Media" ACS Sustainable Chem. Eng. 2018, 6 (12), 16920–16932. (DOI 10.1021/acssuschemeng.8b04255 ) ⭳ Bib Uses TRAVIS for SDF .
91	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.
90	P. G. Takis, K. D. Papavasileiou, L. D. Peristeras, G. C. Boulougouris, V. S. Melissas, A. N. Troganis: "Unscrambling Micro-solvation of –COOH and –NH Groups in Neat Dimethyl Sulfoxide: Insights from 1 H-NMR Spectroscopy and Computational Studies" Phys. Chem. Chem. Phys. 2017, 19 (21), 13710–13722. (DOI 10.1039/C7CP01592E ) ⭳ Bib Uses TRAVIS for SDF .
89	S. Biswas, B. S. Mallik: "Time-Dependent Vibrational Spectral Analysis of First Principles Trajectory of Methylamine with Wavelet Transform" Phys. Chem. Chem. Phys. 2017, 19 (15), 9912–9922. (DOI 10.1039/C7CP00412E ) ⭳ Bib Uses TRAVIS for SDF , CDF.
88	T. D. N. Reddy, B. S. Mallik: "Protic Ammonium Carboxylate Ionic Liquids: Insight into Structure, Dynamics and Thermophysical Properties by Alkyl Group Functionalization" Phys. Chem. Chem. Phys. 2017, 19 (16), 10358–10370. (DOI 10.1039/C6CP08884H ) ⭳ Bib Uses TRAVIS for SDF .
87	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.
86	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.
85	U. Salma, M. Usula, R. Caminiti, L. Gontrani, N. V. Plechkova, K. R. Seddon: "X-Ray and Molecular Dynamics Studies of Butylammonium Butanoate–Water Binary Mixtures" Phys. Chem. Chem. Phys. 2017, 19 (3), 1975–1981. (DOI 10.1039/C6CP06860J ) ⭳ Bib Uses TRAVIS for SDF , CDF.
84	A. Giełdoń, M. Bobrowski, A. Bielicka-Giełdoń, C. Czaplewski: "Theoretical Calculation of the Physico-Chemical Properties of 1-Butyl-4-methylpyridinium Based Ionic Liquids" J. Mol. Liq. 2017, 225, 467–474. (DOI 10.1016/j.molliq.2016.11.087 ) ⭳ Bib Uses TRAVIS for SDF .
83	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.
82	S. Biswas, B. S. Mallik: "Ultrafast Vibrational Spectroscopy of Aqueous Solution of Methylamine from First Principles MD Simulations" ChemistrySelect 2017, 2 (1), 74–83. (DOI 10.1002/slct.201601391 ) ⭳ Bib Uses TRAVIS for SDF , CDF.
81	A. G. Reveco-Chilla, L. M. Valenzuela, J. M. del Valle, E. J. Maginn: "Use of Molecular Dynamics Simulations to Estimate the Solubility of Menadione in Supercritical CO2 Using Chrastil's Model" Fluid Phase Equilib. 2017, 433, 112–118. (DOI 10.1016/j.fluid.2016.10.017 ) ⭳ Bib Uses TRAVIS for SDF .
80	T. C. Lourenço, S. Aparicio, G. C. Costa, L. T. Costa: "Local Environment Structure and Dynamics of CO2 in the 1-Ethyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide and Related Ionic Liquids" J. Chem. Phys. 2017, 146 (10), 104502. (DOI 10.1063/1.4977786 ) ⭳ Bib Uses TRAVIS for SDF , CDF.
79	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.
78	M. H. Ghatee, M. Bahrami: "Emergence of Innovative Properties by Replacement of Nitrogen Atom with Phosphorus Atom in Quaternary Ammonium Ionic Liquids: Insights from ab initio Calculations and MD Simulations" Chem. Phys. 2017, 490, 92–105. (DOI 10.1016/j.chemphys.2017.04.005 ) ⭳ Bib Uses TRAVIS for SDF .
77	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 .
76	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.
75	A. T. Nasrabadi, L. D. Gelb: "Structural and Transport Properties of Tertiary Ammonium Triflate Ionic Liquids: A Molecular Dynamics Study" J. Phys. Chem. B 2017, 121 (8), 1908–1921. (DOI 10.1021/acs.jpcb.6b12418 ) ⭳ Bib Uses TRAVIS for SDF .
74	E. Sedghamiz, M. Moosavi: "Tricationic Ionic Liquids: Structural and Dynamical Properties via Molecular Dynamics Simulations" J. Phys. Chem. B 2017, 121 (8), 1877–1892. (DOI 10.1021/acs.jpcb.6b10766 ) ⭳ Bib Uses TRAVIS for SDF .
73	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 .
72	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.
71	M. Torkzadeh, M. Moosavi: "Nanoscopic Study on Aliphatic Choline-Based Naphthenic Acid Ionic Liquids: Structural and Dynamical Properties" J. Phys. Chem. B 2017, 121 (33), 7946–7962. (DOI 10.1021/acs.jpcb.7b05008 ) ⭳ Bib Uses TRAVIS for SDF .
70	S. Yadav, A. Choudhary, A. Chandra: "A First-Principles Molecular Dynamics Study of the Solvation Shell Structure, Vibrational Spectra, Polarity, and Dynamics around a Nitrate Ion in Aqueous Solution" J. Phys. Chem. B 2017, 121 (38), 9032–9044. (DOI 10.1021/acs.jpcb.7b06809 ) ⭳ Bib Uses TRAVIS for SDF .
69	L. F. O. Faria, V. H. Paschoal, T. A. Lima, F. F. Ferreira, R. S. Freitas, M. C. C. Ribeiro: "Local Order–Disorder Transition Driving by Structural Heterogeneity in a Benzyl Functionalized Ionic Liquid" J. Phys. Chem. B 2017, 121 (42), 9902–9909. (DOI 10.1021/acs.jpcb.7b08829 ) ⭳ Bib Uses TRAVIS for SDF .
68	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 .
67	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.
66	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.
65	P. Prakash, A. Venkatnathan: "Molecular Mechanism of CO2 Absorption in Phosphonium Amino Acid Ionic Liquid" RSC Adv. 2016, 6 (60), 55438–55443. (DOI 10.1039/C6RA09577A ) ⭳ Bib Uses TRAVIS for SDF .
64	O. Russina, S. D. Santis, L. Gontrani: "Micro- and Mesoscopic Structural Features of a Bio-Based Choline-Amino Acid Ionic Liquid" RSC Adv. 2016, 6 (41), 34737–34743. (DOI 10.1039/C6RA02142E ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF.
63	S. Satpathi, M. Kulkarni, A. Mukherjee, P. Hazra: "Ionic Liquid Induced G-Quadruplex Formation and Stabilization: Spectroscopic and Simulation Studies" Phys. Chem. Chem. Phys. 2016, 18 (43), 29740–29746. (DOI 10.1039/C6CP05732B ) ⭳ Bib Uses TRAVIS for SDF .
62	S. Borah, P. P. Kumar: "Ab initio Molecular Dynamics Study of Se(IV) Species in Aqueous Environment" Phys. Chem. Chem. Phys. 2016, 18 (38), 26755–26763. (DOI 10.1039/C6CP04725D ) ⭳ Bib Uses TRAVIS for SDF , Power.
61	M. Macchiagodena, G. Mancini, M. Pagliai, V. Barone: "Accurate Prediction of Bulk Properties in Hydrogen Bonded Liquids: Amides as Case Studies" Phys. Chem. Chem. Phys. 2016, 18 (36), 25342–25354. (DOI 10.1039/C6CP04666E ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF.
60	B. Docampo-Álvarez, V. Gómez-González, T. Méndez-Morales, J. R. Rodríguez, E. López-Lago, O. Cabeza, L. J. Gallego, L. M. Varela: "Molecular Dynamics Simulations of Mixtures of Protic and Aprotic Ionic Liquids" Phys. Chem. Chem. Phys. 2016, 18 (34), 23932–23943. (DOI 10.1039/C6CP03700C ) ⭳ Bib Uses TRAVIS for SDF .
59	H. M. Stowe, E. Paek, G. S. Hwang: "First-Principles Assessment of CO2 Capture Mechanisms in Aqueous Piperazine Solution" Phys. Chem. Chem. Phys. 2016, 18 (36), 25296–25307. (DOI 10.1039/C6CP03584A ) ⭳ Bib Uses TRAVIS for RDF, SDF .
58	M. L. S. Batista, H. Passos, B. J. M. Henriques, E. J. Maginn, S. P. Pinho, M. G. Freire, J. R. B. Gomes, J. A. P. Coutinho: "Why Are Some Cyano-Based Ionic Liquids Better Glucose Solvents Than Water?" Phys. Chem. Chem. Phys. 2016, 18 (28), 18958–18970. (DOI 10.1039/C6CP02538B ) ⭳ Bib Uses TRAVIS for SDF .
57	F. Lo Celso, B. Aoun, A. Triolo, O. Russina: "Liquid Structure of Dibutyl Sulfoxide" Phys. Chem. Chem. Phys. 2016, 18 (23), 15980–15987. (DOI 10.1039/C6CP02335E ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF, SFac, MSD, RDyn.
56	S. Borah, P. P. Kumar: "Ab initio Molecular Dynamics Investigation of Structural, Dynamic and Spectroscopic Aspects of Se(VI) Species in the Aqueous Environment" Phys. Chem. Chem. Phys. 2016, 18 (21), 14561–14568. (DOI 10.1039/C6CP01835A ) ⭳ Bib Uses TRAVIS for SDF .
55	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.
54	O. Hollóczki: "Unveiling the Peculiar Hydrogen Bonding Behavior of Solvated N-Heterocyclic Carbenes" Phys. Chem. Chem. Phys. 2016, 18 (1), 126–140. (DOI 10.1039/C5CP05369B ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF, Aggr.
53	R. V. Vaz, J. R. B. Gomes, C. M. Silva: "Molecular Dynamics Simulation of Diffusion Coefficients and Structural Properties of Ketones in Supercritical CO2 at Infinite Dilution" J. Supercrit. Fluids 2016, 107, 630–638. (DOI 10.1016/j.supflu.2015.07.025 ) ⭳ Bib Uses TRAVIS for SDF .
52	R. T. Ley, A. S. Paluch: "Understanding the Large Solubility of Lidocaine in 1-n-Butyl-3-methylimidazolium Based Ionic Liquids Using Molecular Simulation" J. Chem. Phys. 2016, 144 (8), 84501. (DOI 10.1063/1.4942025 ) ⭳ Bib Uses TRAVIS for SDF .
51	T. A. Lima, V. H. Paschoal, L. F. O. Faria, M. C. C. Ribeiro, C. Giles: "Comparing Two Tetraalkylammonium Ionic Liquids. I. Liquid Phase Structure" J. Chem. Phys. 2016, 144 (22), 224504. (DOI 10.1063/1.4953414 ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF.
50	O. V. Oliveira, A. S. Paluch, L. T. Costa: "A Molecular Understanding of the Phase-Behavior of Thiophene in the Ionic Liquid [C4MIm]+[BF4]− for Extraction from Petroleum Streams" Fuel 2016, 175, 225–231. (DOI 10.1016/j.fuel.2016.02.016 ) ⭳ Bib Uses TRAVIS for SDF .
49	K. B. Dhungana, L. F. O. Faria, B. Wu, M. Liang, M. C. C. Ribeiro, C. J. Margulis, E. W. Castner: "Structure of Cyano-Anion Ionic Liquids: X-Ray Scattering and Simulations" J. Chem. Phys. 2016, 145 (2), 24503. (DOI 10.1063/1.4955186 ) ⭳ Bib Uses TRAVIS for SDF .
48	A. R. Zolghadr, M. H. Ghatee, F. Moosavi: "The Effect of Various Quantum Mechanically Derived Partial Atomic Charges on the Bulk Properties of Chloride-Based Ionic Liquids" Chem. Phys. 2016, 475, 23–31. (DOI 10.1016/j.chemphys.2016.05.022 ) ⭳ Bib Uses TRAVIS for SDF .
47	B. Wu, H. Shirota, S. I. Lall-Ramnarine, E. W. Castner: "Structure of Ionic Liquids with Cationic Silicon-Substitutions" J. Chem. Phys. 2016, 145 (11), 114501. (DOI 10.1063/1.4962257 ) ⭳ Bib Uses TRAVIS for SDF .
46	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.
45	J. Brugger, W. Liu, B. Etschmann, Y. Mei, D. M. Sherman, D. Testemale: "A Review of the Coordination Chemistry of Hydrothermal Systems, or do Coordination Changes Make Ore Deposits?" Chem. Geol. 2016, 447, 219–253. (DOI 10.1016/j.chemgeo.2016.10.021 ) ⭳ Bib Uses TRAVIS for SDF .
44	B. Wu, Y. Yamashita, T. Endo, K. Takahashi, E. W. Castner: "Structure and Dynamics of Ionic Liquids: Trimethylsilylpropyl-Substituted Cations and Bis(sulfonyl)amide Anions" J. Chem. Phys. 2016, 145 (24), 244506. (DOI 10.1063/1.4972410 ) ⭳ Bib Uses TRAVIS for SDF .
43	A. S. Paluch, T. C. Lourenço, F. Han, L. T. Costa: "Understanding the Solubility of Acetaminophen in 1-n-Alkyl-3-methylimidazolium-Based Ionic Liquids Using Molecular Simulation" J. Phys. Chem. B 2016, 120 (13), 3360–3369. (DOI 10.1021/acs.jpcb.5b11648 ) ⭳ Bib Uses TRAVIS for SDF .
42	M. H. Kowsari, L. Tohidifar: "Tracing Dynamics, Self-Diffusion, and Nanoscale Structural Heterogeneity of Pure and Binary Mixtures of Ionic Liquid 1-Hexyl-2,3-dimethylimidazolium Bis(fluorosulfonyl)imide with Acetonitrile: Insights from Molecular Dynamics Simulations" J. Phys. Chem. B 2016, 120 (41), 10824–10838. (DOI 10.1021/acs.jpcb.6b08396 ) ⭳ Bib Uses TRAVIS for SDF .
41	M. Fakhraee, M. R. Gholami: "Effect of Anion and Alkyl Side Chain on Structural and Dynamic Features of Ester Functionalized Ionic Liquids: Confirming Nanoscale Organization" J. Phys. Chem. B 2016, 120 (44), 11539–11555. (DOI 10.1021/acs.jpcb.6b08874 ) ⭳ Bib Uses TRAVIS for SDF .
40	Q. R. Sheridan, S. Oh, O. Morales-Collazo, E. W. Castner, J. F. Brennecke, E. J. Maginn: "Liquid Structure of CO2–Reactive Aprotic Heterocyclic Anion Ionic Liquids from X-Ray Scattering and Molecular Dynamics" J. Phys. Chem. B 2016, 120 (46), 11951–11960. (DOI 10.1021/acs.jpcb.6b07713 ) ⭳ Bib Uses TRAVIS for SDF .
39	U. Kapoor, J. K. Shah: "Preferential Ionic Interactions and Microscopic Structural Changes Drive Nonideality in Binary Ionic Liquid Mixtures as Revealed from Molecular Simulations" Ind. Eng. Chem. Res. 2016, 55 (51), 13132–13146. (DOI 10.1021/acs.iecr.6b03314 ) ⭳ Bib Uses TRAVIS for RDF, SDF , Aggr, MSD.
38	H. M. Stowe, L. Vilčiauskas, E. Paek, G. S. Hwang: "On the Origin of Preferred Bicarbonate Production from Carbon Dioxide (CO2) Capture in Aqueous 2-Amino-2-methyl-1-propanol (AMP)" Phys. Chem. Chem. Phys. 2015, 17 (43), 29184–29192. (DOI 10.1039/C5CP04876A ) ⭳ Bib Uses TRAVIS for SDF .
37	V. L. Martins, N. Sanchez-Ramirez, M. C. C. Ribeiro, R. M. Torresi: "Two Phosphonium Ionic Liquids with High Li+ Transport Number" Phys. Chem. Chem. Phys. 2015, 17 (35), 23041–23051. (DOI 10.1039/C5CP02799C ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF.
36	M. H. Ghatee, S. Namvar, A. R. Zolghadr, F. Moosavi: "Why Is the Electroanalytical Performance of Carbon Paste Electrodes Involving an Ionic Liquid Binder Higher Than Paraffinic Binders? A Simulation Investigation" Phys. Chem. Chem. Phys. 2015, 17 (38), 24722–24731. (DOI 10.1039/C5CP02683K ) ⭳ Bib Uses TRAVIS for SDF .
35	V. Migliorati, A. Serva, G. Aquilanti, S. Pascarelli, P. D'Angelo: "Local Order and Long Range Correlations in Imidazolium Halide Ionic Liquids: A Combined Molecular Dynamics and XAS Study" Phys. Chem. Chem. Phys. 2015, 17 (25), 16443–16453. (DOI 10.1039/C5CP01613D ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF.
34	L. K. Scarbath-Evers, P. A. Hunt, B. Kirchner, D. R. MacFarlane, S. Zahn: "Molecular Features Contributing to the Lower Viscosity of Phosphonium Ionic Liquids Compared to Their Ammonium Analogues" Phys. Chem. Chem. Phys. 2015, 17 (31), 20205–20216. (DOI 10.1039/C5CP00340G ) ⭳ Bib Uses TRAVIS for RDF, SDF .
33	A. Vahid, E. J. Maginn: "Monte Carlo Simulation and Saft Modeling Study of the Solvation Thermodynamics of Dimethylformamide, Dimethylsulfoxide, Ethanol and 1-Propanol in the Ionic Liquid Trimethylbutylammonium Bis(trifluoromethylsulfonyl)imide" Phys. Chem. Chem. Phys. 2015, 17 (11), 7449–7462. (DOI 10.1039/C4CP05961A ) ⭳ Bib Uses TRAVIS for SDF , CDF.
32	V. Migliorati, A. Serva, G. Aquilanti, L. Olivi, S. Pascarelli, O. Mathon, P. D'Angelo: "Combining EXAFS Spectroscopy and Molecular Dynamics Simulations to Understand the Structural and Dynamic Properties of an Imidazolium Iodide Ionic Liquid" Phys. Chem. Chem. Phys. 2015, 17 (4), 2464–2474. (DOI 10.1039/C4CP04406A ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF, SFac, Aggr.
31	M. C. Corvo, J. Sardinha, T. Casimiro, G. Marin, M. Seferin, S. Einloft, S. C. Menezes, J. Dupont, E. J. Cabrita: "A Rational Approach to CO2 Capture by Imidazolium Ionic Liquids: Tuning CO2 Solubility by Cation Alkyl Branching" ChemSusChem 2015, 8 (11), 1935–1946. (DOI 10.1002/cssc.201500104 ) ⭳ Bib Uses TRAVIS for SDF .
30	M. Campetella, E. Bodo, R. Caminiti, A. Martino, F. D’Apuzzo, S. Lupi, L. Gontrani: "Interaction and Dynamics of Ionic Liquids Based on Choline and Amino Acid Anions" J. Chem. Phys. 2015, 142 (23), 234502. (DOI 10.1063/1.4922442 ) ⭳ Bib Uses TRAVIS for SDF , Spec.
29	L. Tanzi, F. Ramondo, R. Caminiti, M. Campetella, A. D. Luca, L. Gontrani: "Structural Studies on Choline-Carboxylate Bio-Ionic Liquids by X-Ray Scattering and Molecular Dynamics" J. Chem. Phys. 2015, 143 (11), 114506. (DOI 10.1063/1.4931031 ) ⭳ Bib Uses TRAVIS for SDF .
28	A. Mariani, O. Russina, R. Caminiti, A. Triolo: "Structural Organization in a Methanol:Ethylammonium Nitrate (1:4) Mixture: A Joint X-Ray/Neutron Diffraction and Computational Study" J. Mol. Liq. 2015, 212, 947–956. (DOI 10.1016/j.molliq.2015.10.054 ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF, SFac.
27	M. L. S. Batista, K. A. Kurnia, S. P. Pinho, J. R. B. Gomes, J. A. P. Coutinho: "Computational and Experimental Study of the Behavior of Cyano-Based Ionic Liquids in Aqueous Solution" J. Phys. Chem. B 2015, 119 (4), 1567–1578. (DOI 10.1021/jp510125x ) ⭳ Bib Uses TRAVIS for SDF .
26	G. Bekçioğlu, C. Allolio, D. Sebastiani: "Water Wires in Aqueous Solutions from First-Principles Calculations" J. Phys. Chem. B 2015, 119 (10), 4053–4060. (DOI 10.1021/jp5121417 ) ⭳ Bib Uses TRAVIS for SDF .
25	I. Khan, M. L. S. Batista, P. J. Carvalho, L. M. N. B. F. Santos, J. R. B. Gomes, J. A. P. Coutinho: "Vapor–Liquid Equilibria of Imidazolium Ionic Liquids with Cyano Containing Anions with Water and Ethanol" J. Phys. Chem. B 2015, 119 (32), 10287–10303. (DOI 10.1021/acs.jpcb.5b03324 ) ⭳ Bib Uses TRAVIS for SDF .
24	E. Bodo: "Lanthanum(III) and Lutetium(III) in Nitrate-Based Ionic Liquids: A Theoretical Study of their Coordination Shell" J. Phys. Chem. B 2015, 119 (35), 11833–11838. (DOI 10.1021/acs.jpcb.5b06387 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF .
23	P. D'Angelo, A. Serva, G. Aquilanti, S. Pascarelli, V. Migliorati: "Structural Properties and Aggregation Behavior of 1-Hexyl-3-methylimidazolium Iodide in Aqueous Solutions" J. Phys. Chem. B 2015, 119 (45), 14515–14526. (DOI 10.1021/acs.jpcb.5b08739 ) ⭳ Bib Uses TRAVIS for RDF, SDF , SFac.
22	K. R. Ramya, P. Kumar, A. Venkatnathan: "Molecular Simulations of Anion and Temperature Dependence on Structure and Dynamics of 1-Hexyl-3-methylimidazolium Ionic Liquids" J. Phys. Chem. B 2015, 119 (46), 14800–14806. (DOI 10.1021/acs.jpcb.5b09456 ) ⭳ Bib Uses TRAVIS for SDF .
21	M. L. S. Batista, G. Pérez-Sánchez, J. R. B. Gomes, J. A. P. Coutinho, E. J. Maginn: "Evaluation of the GROMOS 56aCARBO Force Field for the Calculation of Structural, Volumetric, and Dynamic Properties of Aqueous Glucose Systems" J. Phys. Chem. B 2015, 119 (49), 15310–15319. (DOI 10.1021/acs.jpcb.5b08155 ) ⭳ Bib Uses TRAVIS for SDF .
20	R. P. Matthews, T. Welton, P. A. Hunt: "Competitive Pi Interactions and Hydrogen Bonding within Imidazolium Ionic Liquids" Phys. Chem. Chem. Phys. 2014, 16 (7), 3238. (DOI 10.1039/c3cp54672a ) ⭳ Bib Uses TRAVIS for SDF .
19	S. Zahn, M. Brehm, M. Brüssel, O. Hollóczki, M. Kohagen, S. B. C. Lehmann, F. Malberg, A. S. Pensado, M. Schöppke, H. Weber, B. Kirchner: "Understanding Ionic Liquids from Theoretical Methods" J. Mol. Liq. 2014, 192, 71–76. (DOI 10.1016/j.molliq.2013.08.015 ) ⭳ Bib Uses TRAVIS for SDF , CDF.
18	H. Wu, E. J. Maginn: "Water Solubility and Dynamics of CO2 Capture Ionic Liquids Having Aprotic Heterocyclic Anions" Fluid Phase Equilib. 2014, 368, 72–79. (DOI 10.1016/j.fluid.2014.02.003 ) ⭳ Bib Uses TRAVIS for SDF , CDF.
17	G. Raabe: "Molecular Dynamics Studies on Liquid-Phase Dynamics and Structures of Four Different Fluoropropenes and Their Binary Mixtures with R-32 and CO2" J. Phys. Chem. B 2014, 118 (1), 240–254. (DOI 10.1021/jp409408k ) ⭳ Bib Uses TRAVIS for RDF, SDF .
16	N. Sanchez-Ramirez, V. L. Martins, R. A. Ando, F. F. Camilo, S. M. Urahata, M. C. C. Ribeiro, R. M. Torresi: "Physicochemical Properties of Three Ionic Liquids Containing a Tetracyanoborate Anion and Their Lithium Salt Mixtures" J. Phys. Chem. B 2014, 118 (29), 8772–8781. (DOI 10.1021/jp505051v ) ⭳ Bib Uses TRAVIS for SDF , CDF.
15	E. Duque-Redondo, H. Manzano, N. Epelde-Elezcano, V. Martínez-Martínez, I. López-Arbeloa: "Molecular Forces Governing Shear and Tensile Failure in Clay-Dye Hybrid Materials" Chem. Mater. 2014, 26 (15), 4338–4345. (DOI 10.1021/cm500661d ) ⭳ Bib Uses TRAVIS for SDF , CDF.
14	M. H. Kowsari, M. Fakhraee, S. Alavi, B. Najafi: "Molecular Dynamics and ab initio Studies of the Effects of Substituent Groups on the Thermodynamic Properties and Structure of Four Selected Imidazolium-based [Tf2N–] Ionic Liquids" J. Chem. Eng. Data 2014, 59 (9), 2834–2849. (DOI 10.1021/je5004675 ) ⭳ Bib Uses TRAVIS for SDF .
13	M. Fakhraee, B. Zandkarimi, H. Salari, M. R. Gholami: "Hydroxyl-Functionalized 1-(2-Hydroxyethyl)-3-methyl Imidazolium Ionic Liquids: Thermodynamic and Structural Properties Using Molecular Dynamics Simulations and ab initio Calculations" J. Phys. Chem. B 2014, 118 (49), 14410–14428. (DOI 10.1021/jp5083714 ) ⭳ Bib Uses TRAVIS for SDF .
12	L. Tanzi, P. Benassi, M. Nardone, F. Ramondo: "Vibrations of Bioionic Liquids by ab initio Molecular Dynamics and Vibrational Spectroscopy" J. Phys. Chem. A 2014, 118 (51), 12229–12240. (DOI 10.1021/jp5079949 ) ⭳ Bib Uses TRAVIS for SDF .
11	F. Malberg, M. Brehm, O. Hollóczki, A. S. Pensado, B. Kirchner: "Understanding the Evaporation of Ionic Liquids Using the Example of 1-Ethyl-3-methylimidazolium Ethylsulfate" Phys. Chem. Chem. Phys. 2013, 15 (42), 18424. (DOI 10.1039/c3cp52966e ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF, Aggr, Power.
10	M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner: "Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-methylimidazolium Acetate/Water Mixtures – Part 2" Z. Phys. Chem. 2013, 227 (2-3), 177–204. (DOI 10.1524/zpch.2012.0327 ) ⭳ Bib Uses TRAVIS for RDF, SDF , CDF, 3D CDF.
9	E. Bodo, A. Sferrazza, R. Caminiti, S. Mangialardo, P. Postorino: "A Prototypical Ionic Liquid Explored by ab initio Molecular Dynamics and Raman Spectroscopy" J. Chem. Phys. 2013, 139 (14), 144309. (DOI 10.1063/1.4823824 ) ⭳ Bib Uses TRAVIS for SDF .
8	P. J. di Dio: "Thermal Stability of Water up to Super-Critical States: Application of the Singular Value Decomposition and Grund Functions" J. Mol. Liq. 2013, 187, 206–217. (DOI 10.1016/j.molliq.2013.07.013 ) ⭳ Bib Uses TRAVIS for SDF .
7	O. Hollóczki, D. S. Firaha, J. Friedrich, M. Brehm, R. Cybik, M. Wild, A. Stark, B. Kirchner: "Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?" J. Phys. Chem. B 2013, 117 (19), 5898–5907. (DOI 10.1021/jp4004399 ) ⭳ Bib Uses TRAVIS for SDF , CDF, Voro.
6	V. Migliorati, A. Zitolo, P. D'Angelo: "Using a Combined Theoretical and Experimental Approach to Understand the Structure and Dynamics of Imidazolium-Based Ionic Liquids/Water Mixtures. 1. MD Simulations" J. Phys. Chem. B 2013, 117 (41), 12505–12515. (DOI 10.1021/jp4048677 ) ⭳ Bib Uses TRAVIS for SDF , Aggr.
5	F. Malberg, A. S. Pensado, B. Kirchner: "The Bulk and the Gas Phase of 1-Ethyl-3-methylimidazolium Ethylsulfate: Dispersion Interaction Makes the Difference" Phys. Chem. Chem. Phys. 2012, 14 (35), 12079. (DOI 10.1039/c2cp41878a ) ⭳ Bib Uses TRAVIS for SDF , Power.
4	M. H. Ghatee, A. R. Zolghadr, F. Moosavi, Y. Ansari: "Studies of Structural, Dynamical, and Interfacial Properties of 1-Alkyl-3-methylimidazolium Iodide Ionic Liquids by Molecular Dynamics Simulation" J. Chem. Phys. 2012, 136 (12), 124706. (DOI 10.1063/1.3696004 ) ⭳ Bib Uses TRAVIS for SDF .
3	S. N. Butler, F. Müller-Plathe: "A Molecular Dynamics Study of Viscosity in Ionic Liquids Directed by Quantitative Structure-Property Relationships" ChemPhysChem 2012, 13 (7), 1791–1801. (DOI 10.1002/cphc.201200039 ) ⭳ Bib Uses TRAVIS for SDF .
2	M. Kohagen, M. Brehm, Y. Lingscheid, R. Giernoth, J. Sangoro, F. Kremer, S. Naumov, C. Iacob, J. Kärger, R. Valiullin, B. Kirchner: "How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-methylimidazolium Bromide" J. Phys. Chem. B 2011, 115 (51), 15280–15288. (DOI 10.1021/jp206974h ) ⭳ Bib Uses TRAVIS for SDF , CDF, Aggr.
1	M. Kohagen, M. Brehm, J. Thar, W. Zhao, F. Müller-Plathe, B. Kirchner: "Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-methylimidazolium Bromide" J. Phys. Chem. B 2011, 115 (4), 693–702. (DOI 10.1021/jp109612k ) ⭳ Bib Uses TRAVIS for RDF, SDF , Aggr, RDyn.

— Author List —

Only showing work with “SDFs (Spatial Distribution Functions)” from TRAVIS. Show all citations.

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896 different authors contributed to the 374 articles shown above.

Citations ↓ A–Z		Author Name ↓ A–Z
25	(show)	Mallik, B. S.
21	(show)	Aparicio, S.
17	(show)	Paul, S.
16	(show)	Atilhan, M.
15	(show)	Brehm, M.
14	(show)	Kirchner, B.
14	(show)	Russina, O.
13	(show)	Triolo, A.
11	(show)	Lo Celso, F.
11	(show)	Mariani, A.
11	(show)	Ribeiro, M. C. C.
10	(show)	Coutinho, J. A. P.
10	(show)	Gontrani, L.
9	(show)	Banerjee, T.
9	(show)	Gutiérrez, A.
9	(show)	Wang, Y.
8	(show)	Biswas, A.
8	(show)	Caminiti, R.
8	(show)	Maginn, E. J.
8	(show)	Moosavi, M.
8	(show)	Zhang, L.
7	(show)	Gomes, M. C.
7	(show)	Hollóczki, O.
7	(show)	Kowsari, M. H.
7	(show)	Passerini, S.
6	(show)	Borah, S.
6	(show)	Castner, E. W.
6	(show)	Chattaraj, K. G.
6	(show)	Gao, J.
6	(show)	Gomes, J. R. B.
6	(show)	Ghatee, M. H.
6	(show)	Migliorati, V.
6	(show)	Reddy, T. D. N.
6	(show)	Schaeffer, N.
6	(show)	Sebastiani, D.
6	(show)	Serva, A.
6	(show)	Xu, D.
5	(show)	Bernardino, K.
5	(show)	Costa, L. T.
5	(show)	D'Angelo, P.
5	(show)	Fakhraee, M.
5	(show)	Kashyap, H. K.
5	(show)	Liu, X.
5	(show)	Malberg, F.
5	(show)	Mohan, M.
5	(show)	Rozas, S.
5	(show)	Torkzadeh, M.
5	(show)	Trenzado, J. L.
5	(show)	Varzi, A.
4	(show)	Acevedo, O.
4	(show)	Alcalde, R.
4	(show)	Aquilanti, G.
4	(show)	Batista, M. L. S.
4	(show)	Benito, C.
4	(show)	Bing, X.
4	(show)	Biswas, S.
4	(show)	Campetella, M.
4	(show)	Cappelli, C.
4	(show)	Chandra, A.
4	(show)	Doherty, B.
4	(show)	Han, J.
4	(show)	Harries, D.
4	(show)	Idrissi, A.
4	(show)	Giovannini, T.
4	(show)	Kumar, P. P.
4	(show)	Marques, J. M. C.
4	(show)	Naik, P. K.
4	(show)	Pádua, A. A. H.
4	(show)	Pagliai, M.
4	(show)	Pal, S.
4	(show)	Paluch, A. S.
4	(show)	Pensado, A. S.
4	(show)	Pérez-Sánchez, G.
4	(show)	Turner, C. H.
4	(show)	Varela, L. M.
4	(show)	Wu, B.
4	(show)	Zarrabeitia, M.
4	(show)	Zhang, T.
4	(show)	Zolghadr, A. R.
3	(show)	Abreu, P. E.
3	(show)	Appetecchi, G. B.
3	(show)	Avila, J.
3	(show)	Bara, J. E.
3	(show)	Bhargava, B. L.
3	(show)	Bodo, E.
3	(show)	Cordeiro, M. N. D. S.
3	(show)	Cui, P.
3	(show)	Ebrahimi, S.
3	(show)	Faria, L. F. O.
3	(show)	Gladden, J. M.
3	(show)	Goloviznina, K.
3	(show)	Goud, V. V.
3	(show)	Horinek, D.
3	(show)	Kalugin, O. N.
3	(show)	Kapoor, U.
3	(show)	Kartha, T. R.
3	(show)	Kohagen, M.
3	(show)	Koverga, V. A.
3	(show)	Kumar, N.
3	(show)	Lall-Ramnarine, S. I.
3	(show)	Li, Z.
3	(show)	Lima, T. A.
3	(show)	Lisio, V. D.
3	(show)	Liu, Q.
3	(show)	Lourenço, T. C.
3	(show)	Macchiagodena, M.
3	(show)	Mancini, G.
3	(show)	Méndez-Morales, T.
3	(show)	Moosavi, F.
3	(show)	Nasrabadi, A. T.
3	(show)	Nesterov, P. V.
3	(show)	Novikov, A. S.
3	(show)	O'Harra, K. E.
3	(show)	Panda, D. K.
3	(show)	Pascarelli, S.
3	(show)	Paschoal, V. H.
3	(show)	Passos, H.
3	(show)	Paul, N.
3	(show)	Pinho, S. P.
3	(show)	Pietro, M. E. D.
3	(show)	Ramondo, F.
3	(show)	Santos, J. R. C.
3	(show)	Shah, J. K.
3	(show)	Simmons, B. A.
3	(show)	Siqueira, L. J. A.
3	(show)	Shilovskikh, V. V.
3	(show)	Skorb, E. V.
3	(show)	Timralieva, A. A.
3	(show)	Valente, A. J. M.
3	(show)	Voroshylova, I. V.
3	(show)	Yadav, S.
3	(show)	Yethiraj, A.
3	(show)	Zahn, S.
2	(show)	Abranches, D. O.
2	(show)	Ahmadi, R.
2	(show)	Agieienko, V.
2	(show)	Alavianmehr, M. M.
2	(show)	Albuquerque, M.
2	(show)	Allolio, C.
2	(show)	Ando, R. A.
2	(show)	Bagchi, S.
2	(show)	Barbosa, G. D.
2	(show)	Barone, V.
2	(show)	Berthin, R.
2	(show)	Biswas, R.
2	(show)	Behm, R. J.
2	(show)	Bielicka-Giełdoń, A.
2	(show)	Bobrowski, M.
2	(show)	Bol, A.
2	(show)	Brandell, D.
2	(show)	Buchner, R.
2	(show)	Cabeza, O.
2	(show)	Carvalho, P. J.
2	(show)	Chater, P.
2	(show)	Chatterjee, S.
2	(show)	Chowdhury, T.
2	(show)	Cincotti, A.
2	(show)	Cisneros, G. A.
2	(show)	Chen, F.
2	(show)	Chen, Z.
2	(show)	Contreras, R.
2	(show)	Cui, Z.
2	(show)	Czaplewski, C.
2	(show)	Docampo-Álvarez, B.
2	(show)	Dong, Y.
2	(show)	Dzubiella, J.
2	(show)	Elfgen, R.
2	(show)	Esteso, M. A.
2	(show)	Gadžurić, S. B.
2	(show)	Gallego, L. J.
2	(show)	Gómez-González, V.
2	(show)	Gómez, S.
2	(show)	Hölzl, C.
2	(show)	Hosseini, S. M.
2	(show)	Hunt, P. A.
2	(show)	Hwang, G. S.
2	(show)	Fernandez, E. D.
2	(show)	Ferreira, E. S. C.
2	(show)	Fileti, E. E.
2	(show)	Firaha, D. S.
2	(show)	Gelb, L. D.
2	(show)	Gholami, M. R.
2	(show)	Figueiredo, N. M.
2	(show)	Giełdoń, A.
2	(show)	Jafta, C. J.
2	(show)	Jedlovszky, P.
2	(show)	Jeong, K.-J.
2	(show)	Jusys, Z.
2	(show)	Kanduč, M.
2	(show)	Kaur, S.
2	(show)	Keeble, D. S.
2	(show)	Kondratyuk, N. D.
2	(show)	Kressler, J.
2	(show)	Kuenzel, M.
2	(show)	Leonelli, F.
2	(show)	Lepre, L. F.
2	(show)	Li, C.
2	(show)	Liu, W.
2	(show)	Liu, Z.
2	(show)	Lodeiro, L.
2	(show)	Lopes, J. N. C.
2	(show)	Lupi, S.
2	(show)	Ma, Y.
2	(show)	Ma, Z.
2	(show)	Maletta, A.
2	(show)	Malik, A.
2	(show)	Marekha, B. A.
2	(show)	Margulis, C. J.
2	(show)	Martinelli, A.
2	(show)	Martins, M. A. R.
2	(show)	Martins, V. L.
2	(show)	Mbaiwa, F.
2	(show)	McDaniel, J. G.
2	(show)	Mele, A.
2	(show)	Miannay, F.-A.
2	(show)	Müller-Plathe, F.
2	(show)	Orekhov, N. D.
2	(show)	Ormazábal-Toledo, R.
2	(show)	Padua, A.
2	(show)	Paek, E.
2	(show)	Page, A. J.
2	(show)	Paul, R.
2	(show)	Plechkova, N. V.
2	(show)	Postorino, P.
2	(show)	Puglisi, A.
2	(show)	Pulst, M.
2	(show)	Qu, Y.
2	(show)	Rai, N.
2	(show)	Ray, P.
2	(show)	Ribeiro, A. C. F.
2	(show)	Rodrigo, M. M.
2	(show)	Rodríguez, J. R.
2	(show)	Roos, E.
2	(show)	Ruiz, V. G.
2	(show)	Sadeghi, R.
2	(show)	Saielli, G.
2	(show)	Salanne, M.
2	(show)	Sale, K. L.
2	(show)	Sampaio, A. M.
2	(show)	Sanchez-Ramirez, N.
2	(show)	Sapir, L.
2	(show)	Sappidi, P.
2	(show)	Sedghamiz, E.
2	(show)	Shokri, S.
2	(show)	Shumilin, I.
2	(show)	Silva, L. P.
2	(show)	Singh, S.
2	(show)	Smortsova, Y.
2	(show)	Stark, A.
2	(show)	Stowe, H. M.
2	(show)	Su, Z.
2	(show)	Tanzi, L.
2	(show)	Tohidifar, L.
2	(show)	Torresi, R. M.
2	(show)	Venkatnathan, A.
2	(show)	Vraneš, M. B.
2	(show)	Wang, L.
2	(show)	Wang, S.
2	(show)	Weber, H.
2	(show)	Welton, T.
2	(show)	Wishart, J. F.
2	(show)	Xing, J.
2	(show)	Yu, G.
2	(show)	Zhao, M.
2	(show)	Zhao, P.
2	(show)	Zhong, X.
1	(show)	Aashish, T.
1	(show)	Abreu, C. R. A.
1	(show)	Agrawal, S.
1	(show)	Aguilar, N.
1	(show)	Ajduković, J.
1	(show)	Akhavan, O.
1	(show)	Alavi, S.
1	(show)	Ali, S. M.
1	(show)	Alizadeh, V.
1	(show)	Alomari, N.
1	(show)	Ambrosetti, M.
1	(show)	Ansari, Y.
1	(show)	Antonov, L.
1	(show)	Aoun, B.
1	(show)	Apostolidou, C.
1	(show)	Appel, M.
1	(show)	Asensio-Delgado, S.
1	(show)	Auzins, A. A.
1	(show)	Ávila, J.
1	(show)	Avula, N. V. S.
1	(show)	Bae, S.-W.
1	(show)	Baglioni, P.
1	(show)	Bahrami, M.
1	(show)	Bakis, E.
1	(show)	Balasubramanian, S.
1	(show)	Banazadeh, N.
1	(show)	Bandyopadhyay, S.
1	(show)	Banerjee, S.
1	(show)	Barros, R.
1	(show)	Bassu, G.
1	(show)	Bastos, H.
1	(show)	BattistaAppetecchi, G.
1	(show)	Baumeier, B.
1	(show)	Bazant, M. Z.
1	(show)	Becker, J.
1	(show)	Bekçioğlu, G.
1	(show)	Bell, R. G.
1	(show)	Belogub, E. V.
1	(show)	Benassi, P.
1	(show)	Bencivenni, L.
1	(show)	Bento, R.
1	(show)	Bešter-Rogač, M.
1	(show)	Biswal, H. S.
1	(show)	Blasius, J.
1	(show)	Bo, C.
1	(show)	Bobrovs, R.
1	(show)	Bodoki, E.
1	(show)	Bonomo, M.
1	(show)	Bosco, C. D.
1	(show)	Boulougouris, G. C.
1	(show)	Bourke, T.
1	(show)	Brant, W. R.
1	(show)	Bratko, D.
1	(show)	Brennecke, J. F.
1	(show)	Brugger, J.
1	(show)	Brüssel, M.
1	(show)	Bruździak, P.
1	(show)	Busato, M.
1	(show)	Butler, S. N.
1	(show)	Cabral, A. M. T. D. P. V.
1	(show)	Cabrita, E. J.
1	(show)	Camilo, F. F.
1	(show)	Capitani, F.
1	(show)	Cardini, G.
1	(show)	Cardoso, P. F.
1	(show)	Casimiro, T.
1	(show)	Cassone, G.
1	(show)	Celebre, G.
1	(show)	Celia-Silva, L. G.
1	(show)	Cha, X.
1	(show)	Chakrabarti, R.
1	(show)	Chakraborty, D.
1	(show)	Choudhary, A.
1	(show)	Choudhary, H.
1	(show)	Choudhury, A. R.
1	(show)	Chowdhuri, S.
1	(show)	Chelli, R.
1	(show)	Chen, D.
1	(show)	Chen, Y.
1	(show)	Cheng, H.
1	(show)	Chiappe, C.
1	(show)	Clark, R.
1	(show)	Codescu, M.-A.
1	(show)	Coppola, F.
1	(show)	Coronas, A.
1	(show)	Corvo, M. C.
1	(show)	Costa, G. C.
1	(show)	Crespo, E. A.
1	(show)	Croft, A. K.
1	(show)	Cybik, R.
1	(show)	da Silva, D. A. C.
1	(show)	Dan, L.
1	(show)	Daniele, M.
1	(show)	Dasari, S.
1	(show)	de Freitas, A. A.
1	(show)	de Leeuw, N. H.
1	(show)	Deb, A. K. S.
1	(show)	del Valle, J. M.
1	(show)	Deshmukh, S. H.
1	(show)	Devi, M.
1	(show)	Dhananjay,
1	(show)	Dhungana, K. B.
1	(show)	di Dio, P. J.
1	(show)	Diao, K.
1	(show)	Dias, L. G.
1	(show)	Dilip, H. N.
1	(show)	Dhiman, S. B.
1	(show)	Diemant, T.
1	(show)	Dokoohaki, M. H.
1	(show)	Dong, H.
1	(show)	Dong, X.
1	(show)	Drunka, L.
1	(show)	Duchet-Rumeau, J.
1	(show)	Duignan, T. T.
1	(show)	Duke, R. E.
1	(show)	Dupont, J.
1	(show)	Duque-Redondo, E.
1	(show)	Dutta, J.
1	(show)	D’Angelo, P.
1	(show)	D’Apuzzo, F.
1	(show)	Ek, G.
1	(show)	El-Shaikh, M.
1	(show)	Endo, T.
1	(show)	Epelde-Elezcano, N.
1	(show)	Escobedo-Monge, M. A.
1	(show)	Estrada, F. G. A.
1	(show)	Etschmann, B.
1	(show)	Fan, M.
1	(show)	Fang, W.
1	(show)	Farzi, N.
1	(show)	Fasolato, C.
1	(show)	Flores-Ruiz, H. M.
1	(show)	Franco, D. V.
1	(show)	Frate, G. D.
1	(show)	Fratini, E.
1	(show)	Freire, M. G.
1	(show)	Freitas, R. S.
1	(show)	Friedrich, J.
1	(show)	Fu, J.
1	(show)	Funghi, G.
1	(show)	Gallo, M.
1	(show)	Ganesan, V.
1	(show)	Gao, P.
1	(show)	Garaga, M. N.
1	(show)	Gärtner, S.
1	(show)	Gathiaka, S.
1	(show)	Gatti, D.
1	(show)	Gaudin, T.
1	(show)	Goel, H.
1	(show)	Gong, Z.
1	(show)	Goodwin, Z. A. H.
1	(show)	Grimme, S.
1	(show)	Greenbaum, S.
1	(show)	Gregory, K. P.
1	(show)	Gu, Y.
1	(show)	Guazzelli, L.
1	(show)	Gui, C.
1	(show)	Guinet, Y.
1	(show)	Guirado-López, R. A.
1	(show)	Guo, Q.
1	(show)	Gupta, A.
1	(show)	Gupta, R.
1	(show)	Gurkan, B.
1	(show)	Gurzhiy, V. V.
1	(show)	Hajari, T.
1	(show)	Hall, G.
1	(show)	Hammond, K. D.
1	(show)	Hammond, O. S.
1	(show)	Han, E.-H.
1	(show)	Han, F.
1	(show)	Hansen, A.
1	(show)	Hao, X.
1	(show)	Harish, G.
1	(show)	Harper, J. B.
1	(show)	Hartl, A.
1	(show)	Harwood, D. B.
1	(show)	Hazarika, S.
1	(show)	Hazra, P.
1	(show)	Hsu, T.-Y.
1	(show)	Hu, L.
1	(show)	Huang, Z.
1	(show)	Hunold, J.
1	(show)	Hunt, P.
1	(show)	Iacob, B.-C.
1	(show)	Iacob, C.
1	(show)	Ikeshoji, T.
1	(show)	Imoro, N.
1	(show)	Imoto, S.
1	(show)	Inkol, A.
1	(show)	Einloft, S.
1	(show)	Eisermann, J.
1	(show)	Fernandez, J. S. L. C.
1	(show)	Fernandez, R.
1	(show)	Ferreira, F. F.
1	(show)	Fetisov, E. O.
1	(show)	Filipe, E. J. M.
1	(show)	Ge, Z.
1	(show)	Geller, D.
1	(show)	Gentili, A.
1	(show)	George, A.
1	(show)	Gets, D.
1	(show)	Ghahremani, R.
1	(show)	Ghanta, K. P.
1	(show)	Ghorai, P. K.
1	(show)	Ghosh, P.
1	(show)	Ghosh, R.
1	(show)	Giles, C.
1	(show)	Giudice, A. D.
1	(show)	He, L.
1	(show)	Hedoux, A.
1	(show)	Hekmatfar, M.
1	(show)	Held, C.
1	(show)	Hempelmann, R.
1	(show)	Henriques, B. J. M.
1	(show)	Hernando, P.
1	(show)	Hinderberger, D.
1	(show)	Egidi, F.
1	(show)	Giernoth, R.
1	(show)	Heid, E.
1	(show)	Higuchi, Y.
1	(show)	Fehér, P. P.
1	(show)	Geiger, D.
1	(show)	Jackson, A. A.
1	(show)	Jaudzems, K.
1	(show)	Jeanmairet, G.
1	(show)	Ji, P.
1	(show)	Jiang, Y.
1	(show)	Juhasz, A.
1	(show)	Jung, H.
1	(show)	Jurányi, F.
1	(show)	Kaiser, U.
1	(show)	Kalb, R. S.
1	(show)	Karimi, N.
1	(show)	Kärger, J.
1	(show)	Karmakar, A.
1	(show)	Kast, S. M.
1	(show)	Kay, C. W. M.
1	(show)	Keaveney, S. T.
1	(show)	Kerlé, D.
1	(show)	Kgagodi, O. W.
1	(show)	Khakan, H.
1	(show)	Khan, I.
1	(show)	Khashei, F.
1	(show)	Khorrami, F.
1	(show)	Kibies, P.
1	(show)	Kim, S.
1	(show)	Keiderling, U.
1	(show)	Kiefer, J.
1	(show)	Klein, A.
1	(show)	Knierbein, M.
1	(show)	Kokorin, A. I.
1	(show)	Konstantinova, E. A.
1	(show)	Koo, Y.-M.
1	(show)	Kore, S.
1	(show)	Kornilov, O.
1	(show)	Kornyshev, A. A.
1	(show)	Korth, M.
1	(show)	Koverga, V.
1	(show)	Krack, M.
1	(show)	Kraus, T.
1	(show)	Kremer, F.
1	(show)	Kroon, M. C.
1	(show)	Kruse, H.
1	(show)	Kubo, M.
1	(show)	Kulkarni, M.
1	(show)	Kumar, G.
1	(show)	Kumar, P.
1	(show)	Kumar, R.
1	(show)	Kumari, P.
1	(show)	Kuo, I.-F. W.
1	(show)	Kupfer, S.
1	(show)	Kurnia, K. A.
1	(show)	Kuttich, B.
1	(show)	Labarta, J. A.
1	(show)	Lapi, A.
1	(show)	Larrechi, M. S.
1	(show)	Lavrentev, F. V.
1	(show)	Ley, R. T.
1	(show)	Li, A.
1	(show)	Li, B.
1	(show)	Li, J.
1	(show)	Li, Q.
1	(show)	Li, X.
1	(show)	Liang, M.
1	(show)	Lingscheid, Y.
1	(show)	Lipke, M.
1	(show)	Liu, B.
1	(show)	Liu, F.
1	(show)	Liu, L.
1	(show)	Livi, S.
1	(show)	Lee, Y.-Y.
1	(show)	Lehmann, S. B. C.
1	(show)	Lei, Z.
1	(show)	Ljungdahl, A.
1	(show)	Lombardo, R.
1	(show)	López-Arbeloa, I.
1	(show)	López-Lago, E.
1	(show)	López-Lemus, J.
1	(show)	Luca, A. D.
1	(show)	Luca, G. D.
1	(show)	Lucas, E. F.
1	(show)	Lunkenheimer, P.
1	(show)	Luzar, A.
1	(show)	Lv, G.
1	(show)	Lyulin, A. V.
1	(show)	Ma, J.
1	(show)	MacFarlane, D. R.
1	(show)	Mai, N. L.
1	(show)	Maity, A.
1	(show)	Maity, N.
1	(show)	Mangialardo, S.
1	(show)	Mannucci, G.
1	(show)	Manuel Pinzón, C. J.
1	(show)	Manzano, H.
1	(show)	Margola, T.
1	(show)	Marian, I. O.
1	(show)	Marin, G.
1	(show)	Maritsa, L.
1	(show)	Marques, H.
1	(show)	Marrucho, I. M.
1	(show)	Martel, S.
1	(show)	Martínez-Martínez, V.
1	(show)	Martino, A.
1	(show)	Martins, L. F. G.
1	(show)	Maruyama, S.
1	(show)	Marx, D.
1	(show)	Maszota, P.
1	(show)	Mathon, O.
1	(show)	Matsumoto, Y.
1	(show)	Matthews, R. P.
1	(show)	Maurya, M.
1	(show)	McEldrew, M.
1	(show)	Melissas, V. S.
1	(show)	Melnikov, S. M.
1	(show)	Memar, Z. O.
1	(show)	Menezes, S. C.
1	(show)	Meng, W.
1	(show)	Messias, A.
1	(show)	Metlans, R.
1	(show)	Miannay, F. A.
1	(show)	Mei, Y.
1	(show)	Mocci, F.
1	(show)	Moço, G.
1	(show)	Mogensen, R.
1	(show)	Mohebbi, A.
1	(show)	Mondal, S.
1	(show)	Montes-Campos, H.
1	(show)	Moradi, H.
1	(show)	Moradi, K.
1	(show)	Morales-Collazo, O.
1	(show)	Morgado, P.
1	(show)	Moskalenko, I. V.
1	(show)	Mota, J. V. L.
1	(show)	Muhamadejevs, R.
1	(show)	Mukherjee, A.
1	(show)	Mullaliu, A.
1	(show)	Naderi, O.
1	(show)	Najafi, B.
1	(show)	Namvar, S.
1	(show)	Nanavare, P.
1	(show)	Nardone, M.
1	(show)	Nase, J.
1	(show)	Naumov, S.
1	(show)	Nebalueva, A.
1	(show)	Neumann, J. G.
1	(show)	Newcomb, K.
1	(show)	Nguyen, A. V.
1	(show)	Nguyen, C. V.
1	(show)	Nibbering, E. T. J.
1	(show)	Noetzel, J.
1	(show)	Norell, J.
1	(show)	Noroozi, J.
1	(show)	Nyepetsi, M.
1	(show)	Nyman, M.
1	(show)	Odelius, M.
1	(show)	Oh, S.
1	(show)	Ojha, D.
1	(show)	Olivi, L.
1	(show)	Oliveira, O. V.
1	(show)	Olgenblum, G. I.
1	(show)	Ootani, Y.
1	(show)	Oprean, R.
1	(show)	Orimo, S.-I.
1	(show)	Ortuño, M. A.
1	(show)	Ottaviani, C.
1	(show)	Ozawa, N.
1	(show)	Paccou, L.
1	(show)	Pádua, A.
1	(show)	Padua, A. A. H.
1	(show)	Palumbo, O.
1	(show)	Pan, Z.
1	(show)	Panaget, T.
1	(show)	Pandey, S.
1	(show)	Panuszko, A.
1	(show)	Paolone, A.
1	(show)	Papacostas, K. A.
1	(show)	Papaiconomou, N.
1	(show)	Papavasileiou, K. D.
1	(show)	Papović, S.
1	(show)	Parida, C.
1	(show)	Park, S.-H.
1	(show)	Parker, Q.
1	(show)	Pascon, A.
1	(show)	Pattader, P. S. G.
1	(show)	Paulmann, C.
1	(show)	Paulus, M.
1	(show)	Peng, L.
1	(show)	Peng, M.
1	(show)	Penley, D.
1	(show)	Pereda, S.
1	(show)	Peristeras, L. D.
1	(show)	Pereira, C. M.
1	(show)	Perli, G.
1	(show)	Perlt, E.
1	(show)	Perrella, F.
1	(show)	Peters, C. J.
1	(show)	Petrone, A.
1	(show)	Pezeshki, M.
1	(show)	Philippi, F.
1	(show)	Podlipnik, Č.
1	(show)	Pomelli, C. S.
1	(show)	Pouramini, Z.
1	(show)	Prakash, P.
1	(show)	Prastiawan, I. B. H.
1	(show)	Priyadarsini, A.
1	(show)	Procacci, P.
1	(show)	Pylaeva, S. A.
1	(show)	Qi, Z.
1	(show)	Raabe, G.
1	(show)	Radicke, J.
1	(show)	Rahman, M. H.
1	(show)	Rajbangshi, J.
1	(show)	Ramalho, J. P. P.
1	(show)	Ramdihal, J. D.
1	(show)	Ramya, K. R.
1	(show)	Rathke, B.
1	(show)	Rauber, D.
1	(show)	Ren, X.
1	(show)	Restrepo, A.
1	(show)	Reveco-Chilla, A. G.
1	(show)	Ribeiro, B. D.
1	(show)	Reeves, K.
1	(show)	Reeves, K. G.
1	(show)	Rega, N.
1	(show)	Rocha, M. A. A.
1	(show)	Rodríguez-Barrios, M. S.
1	(show)	Rodríguez-Fortea, A.
1	(show)	Rodriguez, C.
1	(show)	Rodríguez, Y.
1	(show)	Rojas-Valencia, N.
1	(show)	Rossi, B.
1	(show)	Rothschild, D.
1	(show)	Routray, C.
1	(show)	Roy, R.
1	(show)	Rozas-Castro, N.
1	(show)	Sadowski, G.
1	(show)	Sahoo, R. R.
1	(show)	Salari, H.
1	(show)	Salavera, D.
1	(show)	Sale, K.
1	(show)	Salma, U.
1	(show)	Salmen, P.
1	(show)	Salvitti, G.
1	(show)	Sánchez-Badillo, J.
1	(show)	Sánchez, P. B.
1	(show)	Sangoro, J.
1	(show)	Santis, S. D.
1	(show)	Santos, L. M. N. B. F.
1	(show)	Santra, B.
1	(show)	Sardinha, J.
1	(show)	Sarkar, A.
1	(show)	Sarkar, S.
1	(show)	Sarra, A.
1	(show)	Satpathi, S.
1	(show)	Sau, K.
1	(show)	Scaglione, N.
1	(show)	Scarbath-Evers, L. K.
1	(show)	Schöppke, M.
1	(show)	Schröder, C.
1	(show)	Schröer, W.
1	(show)	Schulz, A.
1	(show)	Seddon, K. R.
1	(show)	Senapati, S.
1	(show)	Sessa, F.
1	(show)	Shaabani, F.
1	(show)	Shafiei, M.
1	(show)	Shobhna,
1	(show)	Silva, C. M.
1	(show)	Silva, C. V. M.
1	(show)	Silva, J. L. F. D.
1	(show)	Silva, L. M. D.
1	(show)	Silveira, A. J.
1	(show)	Simon, G.
1	(show)	Simonetti, E.
1	(show)	Seeber, P.
1	(show)	Segado, M.
1	(show)	Sferrazza, A.
1	(show)	Sheng, L.
1	(show)	Sheptyakov, D.
1	(show)	Sheridan, Q. R.
1	(show)	Sherman, D. M.
1	(show)	Shi, H.
1	(show)	Shi, J.
1	(show)	Shimizu, K.
1	(show)	Shin, D. W.
1	(show)	Shirota, H.
1	(show)	Siepmann, J. I.
1	(show)	Sieradzan, A. K.
1	(show)	Seferin, M.
1	(show)	Śmiechowski, M.
1	(show)	Sokolov, A. D.
1	(show)	Soleymanibrojeni, M.
1	(show)	Soltanabadi, A.
1	(show)	Sponer, J.
1	(show)	Springstead, J.
1	(show)	Stangret, J.
1	(show)	Stasiulewicz, M.
1	(show)	Stassen, H.
1	(show)	Stirling, A.
1	(show)	Stefanovic, R.
1	(show)	Stein, M.
1	(show)	Stoian, I.-A.
1	(show)	Strachan, A.
1	(show)	Su, B.
1	(show)	Sumner, R. A.
1	(show)	Sun, C.
1	(show)	Sun, H.
1	(show)	Sun, L.
1	(show)	Sun, M.
1	(show)	Sun, Q.
1	(show)	Sun, W.
1	(show)	Sundaram, V.
1	(show)	Takahashi, K.
1	(show)	Takagi, S.
1	(show)	Takamuku, T.
1	(show)	Takis, P. G.
1	(show)	Tamayo-Ramos, J. A.
1	(show)	Tan, P. J.
1	(show)	Tan, Y.
1	(show)	Tao, G.
1	(show)	Tao, G.-H.
1	(show)	Taştan, Ü.
1	(show)	Tavares, F. W.
1	(show)	Testemale, D.
1	(show)	Thar, J.
1	(show)	Thomas, M.
1	(show)	Thummuru, D. N. R.
1	(show)	Tiwari, S. P.
1	(show)	Tofoni, A.
1	(show)	Torabi, S. M.
1	(show)	Tot, A. S.
1	(show)	Trequattrini, F.
1	(show)	Troganis, A. N.
1	(show)	Turmine, M.
1	(show)	Urahata, S. M.
1	(show)	Urtiaga, A.
1	(show)	Usula, M.
1	(show)	Vahid, A.
1	(show)	Valenzuela, L. M.
1	(show)	Valiullin, R.
1	(show)	van Ekeren, W. W. A.
1	(show)	Vargas, S. J. R.
1	(show)	Vassetti, D.
1	(show)	Vaz, R. V.
1	(show)	Vázquez-Montelongo, E. A.
1	(show)	Verma, R.
1	(show)	Vettori, I.
1	(show)	Viar, M.
1	(show)	Vilčiauskas, L.
1	(show)	Vilela, P. B.
1	(show)	Vishnu, K. G.
1	(show)	von Domaros, M.
1	(show)	Wan, C.
1	(show)	Wang, B.
1	(show)	Wang, D.
1	(show)	Wang, F.
1	(show)	Wang, Q.
1	(show)	Wang, S.-L.
1	(show)	Wang, X.
1	(show)	Wang, Z.
1	(show)	Warrag, S. E. E.
1	(show)	Webber, G. B.
1	(show)	Wild, M.
1	(show)	Windom, Z. W.
1	(show)	Wei, F.
1	(show)	Wei, Q.
1	(show)	Weiß, M.
1	(show)	Wu, H.
1	(show)	Wylie, L.
1	(show)	Xiao, L.
1	(show)	Xu, J.
1	(show)	Yamashita, Y.
1	(show)	Yan, X.
1	(show)	Yang, F.
1	(show)	Yao, D.
1	(show)	Yao, J.
1	(show)	Yi, Q.
1	(show)	Yixin, M.
1	(show)	Yeganegi, S.
1	(show)	Yoshida, Y.
1	(show)	Younesi, R.
1	(show)	Yuan, W.-L.
1	(show)	Yue, K.
1	(show)	Zaby, P.
1	(show)	Zamora, L.
1	(show)	Zandkarimi, B.
1	(show)	Zanin, H. G.
1	(show)	Zarca, G.
1	(show)	Zec, N.
1	(show)	Zhang, F.
1	(show)	Zhang, G.
1	(show)	Zhang, G.-H.
1	(show)	Zhang, H.
1	(show)	Zhang, K.
1	(show)	Zhang, W.
1	(show)	Zhang, Y.
1	(show)	Zhang, Z.
1	(show)	Zhao, H.
1	(show)	Zhao, J.
1	(show)	Zhao, L.
1	(show)	Zhao, W.
1	(show)	Zhao, Y.
1	(show)	Zhou, M.
1	(show)	Zhou, S.
1	(show)	Zhu, Q.
1	(show)	Zhu, Z.
1	(show)	Zitolo, A.
1	(show)	Zheng, W.
1	(show)	Ziegenbalg, D.
1	(show)	Zmich, N.

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The 374 articles shown above were published in 80 different journals.

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79	(show)	J. Phys. Chem. B
69	(show)	J. Mol. Liq.
54	(show)	Phys. Chem. Chem. Phys.
32	(show)	J. Chem. Phys.
9	(show)	ACS Sustainable Chem. Eng.
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6	(show)	ACS Omega
5	(show)	Fluid Phase Equilib.
5	(show)	RSC Adv.
4	(show)	ChemPhysChem
4	(show)	Ind. Eng. Chem. Res.
4	(show)	J. Chem. Eng. Data
4	(show)	J. Chem. Inf. Model.
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4	(show)	J. Phys. Chem. A
4	(show)	J. Phys. Chem. C
3	(show)	Chem. Phys.
3	(show)	Energy Fuels
3	(show)	J. Environ. Chem. Eng.
2	(show)	Adv. Energy Mater.
2	(show)	Chem. Eng. Sci.
2	(show)	Chem. Mater.
2	(show)	ChemistryOpen
2	(show)	Electrochim. Acta
2	(show)	Int. J. Biol. Macromol.
2	(show)	J. Colloid Interface Sci.
2	(show)	Journal of Ionic Liquids
2	(show)	Langmuir
2	(show)	Symmetry
1	(show)	ACS Appl. Energy Mater.
1	(show)	ACS Nano
1	(show)	ACS Sustain. Chem. Eng.
1	(show)	Acc. Chem. Res.
1	(show)	Adv. Mater.
1	(show)	Adv. Theor. Simul.
1	(show)	Arabian J. Chem.
1	(show)	Biophys. Chem.
1	(show)	C. R. Chim.
1	(show)	Chem. Eng. Res. Des.
1	(show)	Chem. Geol.
1	(show)	Chem. Lett.
1	(show)	Chem. Phys. Lett.
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1	(show)	Chem Sci
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1	(show)	ChemistrySelect
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TRAVIS – Trajectory Analyzer and Visualizer

— Work Citing TRAVIS —

Only showing work with “SDFs (Spatial Distribution Functions)” from TRAVIS. Show all citations.

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Filter by TRAVIS Analyses...

Show only articles where TRAVIS was used to compute...

... any result (766)

... RDFs (g(r), Radial Distribution Functions) (358)

... Number Integrals / Coordination Numbers (110)

... SDFs (Spatial Distribution Functions) (374)

... CDFs (Combined Distribution Functions) (210)

... 3D CDFs (3)

... Structure Factors / van Howe Correlations (59)

... Density Profiles (30)

... Aggregate Lifetimes (H Bonds, ...), Reactive Flux (86)

... MSDs (Mean Square Displacements), Diffusion Coefficients (78)

... Vector Reorientation Dynamics / Rotational Relaxation Times (17)

... Voronoi Statistics / Surface Coverage / Visualization (20)

... Voronoi-based Domain Analysis (39)

... Power Spectra / Vibrational Density of States (67)

... Vibrational Spectra (IR, Raman, VCD, ROA) (79)

... Bulk Phase Normal Modes (8)

... Order Parameters (3)

... Sankey Diagrams / Hydrogen Bond Topology (8)

... Connection Matrix (8)

374 citations match the query. Show sub-lists per year.

— Author List —

Only showing work with “SDFs (Spatial Distribution Functions)” from TRAVIS. Show all citations.

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— Journal List —

Only showing work with “SDFs (Spatial Distribution Functions)” from TRAVIS. Show all citations.

Go to Article List, go to Author List.