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 “RDFs (g(r), Radial 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)

358 citations match the query. Show continuous list view.

2011
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2012
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2014
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2015
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2016
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2017
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2018
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2019
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2020
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2021
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2022
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2023
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— 2023 —

358	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.
357	M. Abbaspour: "Polyoxometalate Ionic Liquid between Graphene Oxide Surfaces as a New Membrane in the Desalination Process: A Molecular Dynamics Study" Phys. Chem. Chem. Phys. 2023, 25, 13654–13664. (DOI 10.1039/D2CP05486H ) ⭳ Bib Uses TRAVIS for RDF .
356	A. Triolo, V. V. Chaban, F. Lo Celso, F. Leonelli, M. Vogel, E. Steinrücken, A. D. Giudice, C. Ottaviani, J. A. Kenar, O. Russina: "Oleochemical Carbonates: A Comprehensive Characterization of an Emerging Class of Organic Compounds" J. Mol. Liq. 2023, 369, 120854. (DOI 10.1016/j.molliq.2022.120854 ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF, SFac, MSD.
355	N. Rivero, M. C. Daza, M. Doerr: "Effect of the CER[NP]:CER[AP] a Ratio on the Structure of a Stratum Corneum Model Lipid Matrix - A Molecular Dynamics Study" Chem. Phys. Lipids 2023, 250, 105259. (DOI 10.1016/j.chemphyslip.2022.105259 ) ⭳ Bib Uses TRAVIS for RDF , NI, DProf.
354	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.
353	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.
352	Y. Nishimura, H. Nakai: "Species-Selective Nanoreactor Molecular Dynamics Simulations Based on Linear-Scaling Tight-Binding Quantum Chemical Calculations" J. Chem. Phys. 2023, 158 (5), 54106. (DOI 10.1063/5.0132573 ) ⭳ Bib Uses TRAVIS for RDF , NI.
351	M. Abbaspour, F. Fotourechi, H. Akbarzadeh, S. Salemi: "Investigation of Small Inhibitor Effects on Methane Hydrate Formation in a Carbon Nanotube Using Molecular Dynamics Simulation" RSC Adv. 2023, 13 (10), 6800–6807. (DOI 10.1039/D2RA06518E ) ⭳ Bib Uses TRAVIS for RDF .
350	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.
349	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.
348	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.
347	E. Sookhaki, A. R. Zolghadr, M. Namazian: "The Effect of Various Partial Atomic Charges on the Bulk and Liquid/Vacuum Interface Properties of Iodobenzene Derivatives at their Melting Points" J. Mol. Graph. Model. 2023, 119, 108400. (DOI 10.1016/j.jmgm.2022.108400 ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF, MSD.
346	C. Fan, Y. Shan, Y. Yin, X. Cao: "Special Structural and Dynamical Interplay of Cyano-Based Novel Deep Eutectic Solvents" New J. Chem. 2023, 47 (11), 5356–5366. (DOI 10.1039/D2NJ05274A ) ⭳ Bib Uses TRAVIS for RDF , CDF, CMat.
345	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.
344	P. Zaby, J. Blasius, A. K. Müller, S. P. Nolan, O. Hollóczki: "Liquid Dynamics Determine Transition Metal-N-Heterocyclic Carbene Complex Formation" Chem. Eur. J. 2023, 29 (18), e202203636. (DOI 10.1002/chem.202203636 ) ⭳ Bib Uses TRAVIS for RDF .
343	A. Khot, R. K. Lindsey, J. P. Lewicki, A. Maiti, N. Goldman, M. P. Kroonblawd: "United Atom and Coarse Grained Models for Crosslinked Polydimethylsiloxane with Applications to the Rheology of Silicone Fluids" Phys. Chem. Chem. Phys. 2023, 25 (13), 9669–9684. (DOI 10.1039/D2CP04920A ) ⭳ Bib Uses TRAVIS for RDF , Power.
342	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.
341	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.
340	L. Meng, Y. Zhu, M. Zhu, G. Wu, W. Guo, C. Geng, N. Li, R. Feng, H. Zhang, Q. Guo, H. Bai: "Exploring Depolymerization Mechanism and Complex Reaction Networks of Aromatic Structures in Chemical Looping Combustion Via ReaxFF MD Simulations" J. Energy Inst. 2023, 107, 101180. (DOI 10.1016/j.joei.2023.101180 ) ⭳ Bib Uses TRAVIS for RDF .
339	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.
338	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.
337	T. Kunze, C. Dreßler, D. Sebastiani: "Secondary Structure Formation in Hybrid Synthetic/Peptide Polymers: Insights from Molecular Dynamics Simulations" Macromol. Theory Simul. 2023, 32 (3), 2200070. (DOI 10.1002/mats.202200070 ) ⭳ Bib Uses TRAVIS for RDF , CDF.
336	D. Maji, N. C. Maity, R. Biswas: "Structure and Dynamics of a Glucose-Based Cryoprotectant Mixture: A Computer Simulation Study" Theor. Chem. Acc. 2023, 142, 43. (DOI 10.1007/s00214-023-02986-x ) ⭳ Bib Uses TRAVIS for RDF , Aggr, RDyn.
335	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.
334	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.
333	Y. Su, J. Vekeman, F. S. Brigiano, E. P. Hessou, Y. Zhao, D. Sorgeloos, M. Raes, T. Hauffman, K. Li, F. Tielens: "A Molecular Understanding of Citrate Adsorption on Calcium Oxalate Polyhydrates" Phys. Chem. Chem. Phys. 2023, 25 (17), 12148–12156. (DOI 10.1039/D2CP04451J ) ⭳ Bib Uses TRAVIS for RDF , NI.
332	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.
331	M. Moosavi, M. Torkzadeh, A. Nikpour: "Physisorption of Biodegradable Choline-Based Ionic Liquids (CBILs) and their Aqueous Solutions on 2D Titanium Carbide (MXene) Nanosheets As Promising Media in Energy Storage Systems" J. Mol. Liq. 2023, 382, 121768. (DOI 10.1016/j.molliq.2023.121768 ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF, DProf, Aggr, RDyn.
330	K. Shimizu, M. Watanabe, J. N. C. Lopes, A. A. de Freitas: "The Heterogeneous Nature of the Lithium-Ion Diffusion in Highly Concentrated Sulfolane-Based Liquid Electrolytes" J. Mol. Liq. 2023, 382, 121983. (DOI 10.1016/j.molliq.2023.121983 ) ⭳ Bib Uses TRAVIS for RDF , NI, SFac, Aggr, MSD, CMat.
329	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.
328	M. Hercigonja, B. Milovanovic, M. Etinski, M. Petkovic: "Decorated Crown Ethers as Selective Ion Traps: Solvent’s Role in Crown’s Preference Towards a Specific Ion" J. Mol. Liq. 2023, 381, 121791. (DOI 10.1016/j.molliq.2023.121791 ) ⭳ Bib Uses TRAVIS for RDF , NI.
327	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.
326	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.
325	M. Mohan, B. A. Simmons, K. L. Sale, S. Singh: "Multiscale Molecular Simulations for the Solvation of Lignin in Ionic Liquids" Sci. Rep. 2023, 13, 271. (DOI 10.1038/s41598-022-25372-2 ) ⭳ Bib Uses TRAVIS for RDF .
324	R. Berthin, A. Serva, O. Fontaine, M. Salanne: "Nanostructural Organization in a Biredox Ionic Liquid" J. Phys. Chem. Lett. 2023, 14 (1), 101–106. (DOI 10.1021/acs.jpclett.2c03330 ) ⭳ Bib Uses TRAVIS for RDF , SFac, Domain.
323	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.
322	K. Goloviznina, M. Salanne: "Electrochemical Properties and Local Structure of the Tempo/Tempo+ Redox Pair in Ionic Liquids" J. Phys. Chem. B 2023, 127 (3), 742–756. (DOI 10.1021/acs.jpcb.2c07238 ) ⭳ Bib Uses TRAVIS for RDF , CDF.
321	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.
320	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.
319	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.
318	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.
317	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.
316	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.

2011
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2015
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2016
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2017
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2018
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2019
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2020
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2021
(47)
2022
(79)
2023
(43)

— 2022 —

315	G. D. Barbosa, J. E. Bara, C. H. Turner: "Molecular Simulation of Glycerol-Derived Triether Podands for Lithium Ion Solvation" Phys. Chem. Chem. Phys. 2022, 24 (16), 9459–9466. (DOI 10.1039/D2CP00646D ) ⭳ Bib Uses TRAVIS for RDF , CDF.
314	F. Khorrami, M. H. Kowsari: "Tracing the Origin of Heterogeneities in the Local Structure and Very Sluggish Dynamics of [Cho][Gly] Ionic Liquid Confined between Rutile and Graphite Slit Nanopores: A MD Study" J. Chem. Phys. 2022, 156 (21), 214701. (DOI 10.1063/5.0092381 ) ⭳ Bib Uses TRAVIS for RDF , CDF, DProf, Aggr, MSD, RDyn, Spec.
313	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.
312	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.
311	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.
310	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.
309	S. D. Muzio, A. Paolone, O. Russina, F. Ramondo: "Phenol-Cyclohexanol Eutectic Mixtures: Phase Diagram and Microscopic Structure by Experimental and Computational Studies" J. Mol. Liq. 2022, 360, 119492. (DOI 10.1016/j.molliq.2022.119492 ) ⭳ Bib Uses TRAVIS for RDF , SFac.
308	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.
307	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.
306	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.
305	A. Kundu, Y. Song, G. Galli: "Influence of Nuclear Quantum Effects on the Electronic Properties of Amorphous Carbon" Proc. Natl. Acad. Sci. 2022, 119 (31), e2203083119. (DOI 10.1073/pnas.2203083119 ) ⭳ Bib Uses TRAVIS for RDF .
304	A. Triolo, F. Lo Celso, J. Perez, O. Russina: "Solubility and Solvation Features of Native Cyclodextrins in 1-Ethyl-3-methylimidazolium Acetate" Carbohydr. Polym. 2022, 291, 119622. (DOI 10.1016/j.carbpol.2022.119622 ) ⭳ Bib Uses TRAVIS for RDF , CDF, Sankey.
303	Q. Luo, B. Yoon, H. Gao, J. Lv, G. S. Hwang, M. Xiao, Z. Liang: "Combined Experimental and Computational Study on the Promising Monoethanolamine + 2-(Ethylamino)ethano + Sulfolane Biphasic Aqueous Solution for CO2 Absorption" Chem. Eng. J. 2022, 446, 136674. (DOI 10.1016/j.cej.2022.136674 ) ⭳ Bib Uses TRAVIS for RDF , Aggr.
302	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.
301	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.
300	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.
299	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.
298	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.
297	L. Dick, T. Stettner, Y. Liu, S. Liu, B. Kirchner, A. Balducci: "Hygroscopic Protic Ionic Liquids As Electrolytes for Electric Double Layer Capacitors" Energy Storage Mater. 2022, 53, 744–753. (DOI 10.1016/j.ensm.2022.09.025 ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF, MSD, Domain.
296	H. Niemöller, J. Blasius, O. Hollóczki, B. Kirchner: "How Do Alternative Amino Acids Behave in Water? A Comparative ab initio Molecular Dynamics Study of Solvated a-Amino Acids and a-Amino Amidines" J. Mol. Liq. 2022, 367, 120282. (DOI 10.1016/j.molliq.2022.120282 ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF.
295	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.
294	F. Lo Celso, G. Barone, L. Maiuolo, V. Algieri, C. Cretu, P. Calandra: "Dissolution of Nitrones in Alkylphosphates: A Structural Study" J. Mol. Liq. 2022, 367, 120517. (DOI 10.1016/j.molliq.2022.120517 ) ⭳ Bib Uses TRAVIS for RDF , NI.
293	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.
292	N. Aguilar, R. Barros, J. A. Tamayo-Ramos, S. Martel, A. Bol, M. Atilhan, S. Aparicio: "Carbon Nanomaterials with Thymol + Menthol Type V Natural Deep Eutectic Solvent: From Surface Properties to Nano-Venturi Effect through Nanopores" J. Mol. Liq. 2022, 368, 120637. (DOI 10.1016/j.molliq.2022.120637 ) ⭳ Bib Uses TRAVIS for RDF , NI, DProf.
291	K. P. Gregory, G. R. Elliott, E. J. Wanless, G. B. Webber, A. J. Page: "A Quantum Chemical Molecular Dynamics Repository of Solvated Ions" Sci. Data 2022, 9, 430. (DOI 10.1038/s41597-022-01527-8 ) ⭳ Bib Uses TRAVIS for RDF .
290	A. Biswas, B. S. Mallik: "Multiple Ensembles of the Hydrogen-Bonded Network in Ethylammonium Nitrate versus Water from Vibrational Spectral Dynamics of SCN-Probe" ChemPhysChem 2022, 23 (23), e202200497. (DOI 10.1002/cphc.202200497 ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF.
289	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.
288	M. Samanian, M. H. Ghatee: "Wettability Scope of MoS2–Ionic Liquid Interfaces and their Modification toward Novel Superhydrophobic Boundaries" Langmuir 2022, 38 (15), 4555–4566. (DOI 10.1021/acs.langmuir.1c03227 ) ⭳ Bib Uses TRAVIS for RDF , DProf.
287	O. Shayestehpour, S. Zahn: "Ion Correlation in Choline Chloride–Urea Deep Eutectic Solvent (Reline) from Polarizable Molecular Dynamics Simulations" J. Phys. Chem. B 2022, 126 (18), 3439–3449. (DOI 10.1021/acs.jpcb.1c10671 ) ⭳ Bib Uses TRAVIS for RDF .
286	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.
285	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.
284	T. D. N. Reddy, A. S. Ivanov, D. M. Driscoll, S. Jansone-Popova, D.-E. Jiang: "Atomistic Insights into Structure and Dynamics of Neodymium(III) Complexation with a Bis-Lactam Phenanthroline Ligand in the Organic Phase" ACS Omega 2022, 7 (24), 21317–21324. (DOI 10.1021/acsomega.2c02531 ) ⭳ Bib Uses TRAVIS for RDF , NI.
283	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.
282	L. Sakhtemanian, M. H. Ghatee: "Simulation Investigation of Bulk and Surface Properties of Liquid Benzonitrile: Ring Stacking-Assessment and Deconvolution" ACS Omega 2022, 7 (29), 25693–25704. (DOI 10.1021/acsomega.2c00953 ) ⭳ Bib Uses TRAVIS for RDF , CDF, Aggr, MSD.
281	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.
280	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.
279	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.
278	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.
277	V. Koverga, Á. Juhász, D. Dudariev, M. Lebedev, A. Idrissi, P. Jedlovszky: "Local Structure of DMF–Water Mixtures, as Seen from Computer Simulations and Voronoi Analysis" J. Phys. Chem. B 2022, 126 (36), 6964–6978. (DOI 10.1021/acs.jpcb.2c02235 ) ⭳ Bib Uses TRAVIS for RDF , NI.
276	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.
275	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.
274	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.
273	F. Yan, K. Mukherjee, M. Maroncelli, H. J. Kim: "Infrared Spectroscopy of Li+ Solvation in EMImBF4 and in Propylene Carbonate: Ab initio Molecular Dynamics and Experiment" J. Phys. Chem. B 2022, 126 (46), 9643–9662. (DOI 10.1021/acs.jpcb.2c06326 ) ⭳ Bib Uses TRAVIS for RDF , Spec, NC.
272	T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, B. Kirchner: "Cluster Analysis in Liquids: A Novel Tool in Travis" J. Chem. Inf. Model. 2022, 62 (22), 5634–5644. (DOI 10.1021/acs.jcim.2c01244 ) ⭳ Bib Uses TRAVIS for RDF .
271	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.
270	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.
269	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.
268	M. Macchiagodena, G. Bassu, I. Vettori, E. Fratini, P. Procacci, M. Pagliai: "2-Butanol Aqueous Solutions: A Combined Molecular Dynamics and Small/Wide-Angle X-Ray Scattering Study" J. Phys. Chem. A 2022, 126 (47), 8826–8833. (DOI 10.1021/acs.jpca.2c05708 ) ⭳ Bib Uses TRAVIS for RDF , SFac.
267	F. Dorchies, A. Serva, D. Crevel, J. D. Freitas, N. Kostopoulos, M. Robert, O. Sel, M. Salanne, A. Grimaud: "Controlling the Hydrophilicity of the Electrochemical Interface to Modulate the Oxygen-Atom Transfer in Electrocatalytic Epoxidation Reactions" J. Am. Chem. Soc. 2022, 144 (49), 22734–22746. (DOI 10.1021/jacs.2c10764 ) ⭳ Bib Uses TRAVIS for RDF , NI, DProf.
266	S. S. Moosavi, A. R. Zolghadr: "Structural Transitions of Anionic, Cationic, and Nonionic Surfactant Solutions Confined between Amorphous SiO2 Slabs: Molecular Dynamics Simulations" Ind. Eng. Chem. Res. 2022, 61 (50), 18390–18399. (DOI 10.1021/acs.iecr.2c03151 ) ⭳ Bib Uses TRAVIS for RDF , Aggr, MSD.
265	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.
264	W. Zhou, Y. Zhang, M. Salanne: "Effects of Fluoride Salt Addition to the Physico-Chemical Properties of the MgCl2-NaCl-KCl Heat Transfer Fluid: A Molecular Dynamics Study" Sol. Energy Mater. Sol. Cells 2022, 239, 111649. (DOI 10.1016/j.solmat.2022.111649 ) ⭳ Bib Uses TRAVIS for RDF , MSD.
263	X. Liu, A. Mariani, M. Zarrabeitia, M. E. D. Pietro, X. Dong, G. A. Elia, A. Mele, S. Passerini: "Effect of Organic Cations in Locally Concentrated Ionic Liquid Electrolytes on the Electrochemical Performance of Lithium Metal Batteries" Energy Storage Materials 2022, 44, 370–378. (DOI 10.1016/j.ensm.2021.10.034 ) ⭳ Bib Uses TRAVIS for RDF , NI.
262	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.
261	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.
260	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.
259	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.
258	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.
257	R. Tomaš, Z. Kinart, A. Tot, S. Papović, T. T. Borović, M. Vraneš: "Volumetric Properties, Conductivity and Computation Analysis of Selected Imidazolium Chloride Ionic Liquids in Ethylene Glycol" J. Mol. Liq. 2022, 345, 118178. (DOI 10.1016/j.molliq.2021.118178 ) ⭳ Bib Uses TRAVIS for RDF .
256	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.
255	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.
254	F. Philippi, K. Goloviznina, Z. Gong, S. Gehrke, B. Kirchner, A. A. H. Pádua, P. A. Hunt: "Charge Transfer and Polarisability in Ionic Liquids: A Case Study" Phys. Chem. Chem. Phys. 2022, 24 (5), 3144–3162. (DOI 10.1039/D1CP04592J ) ⭳ Bib Uses TRAVIS for RDF , SFac, MSD, Power.
253	A. Biswas, B. S. Mallik: "Vibrational Spectral Dynamics and Ion-Probe Interactions of the Hydrogen-Bonded Liquids in 1-Ethyl-3-Methylimidazolium Bis(trifluoromethylsulfonyl)imide" Chem. Phys. 2022, 62, 111519. (DOI 10.1016/j.chemphys.2022.111519 ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF.
252	Y. Sabahi, M. Razmkhah, F. Moosavi: "Molecular Dynamics Study of SO2 Gas Adsorption in Two Y Zeolites: Effects of External Fields" Mater. Today Commun. 2022, 30, 103045. (DOI 10.1016/j.mtcomm.2021.103045 ) ⭳ Bib Uses TRAVIS for RDF , CDF.
251	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.
250	T. Ghaed-Sharaf, A. Omidvar: "Exploring the Permeability of Covid-19 Drugs within the Cellular Membrane: A Molecular Dynamics Simulation Study" Phys. Chem. Chem. Phys. 2022, 24 (10), 6215–6224. (DOI 10.1039/D1CP05550J ) ⭳ Bib Uses TRAVIS for RDF , CDF, DProf, MSD.
249	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.
248	K. Silva, L. A. Silva, A. M. Pereira, L. C. Bastos, J. C. G. Correia, A. Piçarra, L. Bicalho, N. Lima, I. V. Filippova, L. O. Filippov: "Comparison between Etheramine and Amidoamine (N-[3-(Dimethylamino)propyl]dodecanamide) Collectors: Adsorption Mechanisms on Quartz and Hematite Unveiled by Molecular Simulations" Miner. Eng. 2022, 180, 107470. (DOI 10.1016/j.mineng.2022.107470 ) ⭳ Bib Uses TRAVIS for RDF , NI, DProf.
247	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.
246	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.
245	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.
244	W. Zhou, Y. Zhang, M. Salanne: "Effects of Fluoride Salt Addition to the Physico-Chemical Properties of the MgCl2–NaCl–KCl Heat Transfer Fluid: A Molecular Dynamics Study" Sol. Energy Mater Sol. Cells 2022, 239, 111649. (DOI 10.1016/j.solmat.2022.111649 ) ⭳ Bib Uses TRAVIS for RDF , MSD.
243	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.
242	S. Spittle, D. Poe, B. Doherty, C. Kolodziej, L. Heroux, M. A. Haque, H. Squire, T. Cosby, Y. Zhang, C. Fraenza, S. Bhattacharyya, M. Tyagi, J. Peng, R. A. Elgammal, T. Zawodzinski, M. Tuckerman, S. Greenbaum, B. Gurkan, C. Burda, M. Dadmun, E. J. Maginn, J. Sangoro: "Evolution of Microscopic Heterogeneity and Dynamics in Choline Chloride-Based Deep Eutectic Solvents" Nat. Commun. 2022, 13, 219. (DOI 10.1038/s41467-021-27842-z ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF, Aggr, MSD.
241	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.
240	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.
239	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.
238	M. I. Cabaço, M. Besnard, C. Cruz, P. Morgado, G. M. C. Silva, E. J. M. Filipe, J. A. P. Coutinho, Y. Danten: "Breaking the Structure of Liquid Hydrogenated Alcohols Using Perfluorinated tert-Butanol: A Multitechnique Approach (Infrared, Raman, and X-Ray Scattering) Analyzed by Dft and Molecular Dynamics Calculations" J. Phys. Chem. B 2022, 126 (9), 1992–2004. (DOI 10.1021/acs.jpcb.1c10776 ) ⭳ Bib Uses TRAVIS for RDF , SFac.
237	M. Nyepetsi, F. Mbaiwa, O. A. Oyetunji, N. H. de Leeuw: "Understanding the Interactions between Triolein and Cosolvent Binary Mixtures Using Molecular Dynamics Simulations" ACS Omega 2022, 7 (12), 10212–10224. (DOI 10.1021/acsomega.1c06762 ) ⭳ Bib Uses TRAVIS for RDF , NI, DProf.

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— 2021 —

236	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.
235	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.
234	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.
233	M. Belotti, X. Lyu, L. Xu, P. Halat, N. Darwish, D. S. Silvester, C. Goh, E. I. Izgorodina, M. L. Coote, S. Ciampi: "Experimental Evidence of Long-Lived Electric Fields of Ionic Liquid Bilayers" J. Am. Chem. Soc. 2021, 143 (42), 17431–17440. (DOI 10.1021/jacs.1c06385 ) ⭳ Bib Uses TRAVIS for RDF .
232	E. Lalik, K. Drużbicki, G. Irvine, M. Gutmann, S. Rudić, P. Manuel, V. Petříček, M. Krzystyniak: "Interplay between Local Structure and Nuclear Dynamics in Tungstic Acid: A Neutron Scattering Study" J. Phys. Chem. C 2021, 125 (43), 23864–23879. (DOI 10.1021/acs.jpcc.1c05121 ) ⭳ Bib Uses TRAVIS for RDF .
231	A. Triolo, V. D. Lisio, F. Lo Celso, G. B. Appetecchi, B. Fazio, P. Chater, A. Martinelli, F. Sciubba, O. Russina: "Liquid Structure of a Water-in-Salt Electrolyte with a Remarkably Asymmetric Anion" J. Phys. Chem. B 2021, 125 (45), 12500–12517. (DOI 10.1021/acs.jpcb.1c06759 ) ⭳ Bib Uses TRAVIS for RDF .
230	P. D. Mitev, W. J. Briels, K. Hermansson: "Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO2" J. Phys. Chem. B 2021, 125 (51), 13886–13895. (DOI 10.1021/acs.jpcb.1c06123 ) ⭳ Bib Uses TRAVIS for RDF , CDF, Power.
229	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.
228	I. Hassan, F. Ferraro, P. Imhof: "Effect of the Hydration Shell on the Carbonyl Vibration in the Ala-Leu-Ala-Leu Peptide" Molecules 2021, 26 (8), 2148. (DOI 10.3390/molecules26082148 ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF, Power, Spec.
227	J.-M. Mewes, A. Hansen, S. Grimme: "Comment on “The Nature of Chalcogen-Bonding-Type Tellurium–Nitrogen Interactions”: Fixing the Description of Finite-Temperature Effects Restores the Agreement between Experiment and Theory" Angew. Chem. - Int. Ed. 2021, 60 (24), 13144–13149. (DOI 10.1002/anie.202102679 ) ⭳ Bib Uses TRAVIS for RDF .
226	J.-M. Mewes, A. Hansen, S. Grimme: "Comment on “The Nature of Chalcogen-Bonding-Type Tellurium–Nitrogen Interactions”: Fixing the Description of Finite-Temperature Effects Restores the Agreement between Experiment and Theory" Angew. Chem. 2021, 133 (24), 13252–13257. (DOI 10.1002/ange.202102679 ) ⭳ Bib Uses TRAVIS for RDF .
225	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.
224	J. L. Trenzado, S. Rozas, M. N. Caro, M. Atilhan, S. Aparicio: "A Combined Experimental and Theoretical Study on Diglyme + 1-Alkanol Liquid Mixtures" J. Mol. Liq. 2021, 334, 116048. (DOI 10.1016/j.molliq.2021.116048 ) ⭳ Bib Uses TRAVIS for RDF , NI.
223	R. Mirzaee, A. Soltanabadi, S. Ranjbar, Z. Fakhri: "The Role of Hydrogen Bonds in Thermodynamic and Structural Properties in Binary Mixtures of Morpholine + 2-Methylcyclohexanol: A Combined Experimental and Computational Study" Struct. Chem. 2021, 32, 2319–2332. (DOI 10.1007/s11224-021-01808-9 ) ⭳ Bib Uses TRAVIS for RDF , CDF.
222	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.
221	M. Fischer: "Revisiting the Structure of Calcined and Hydrated AlPO-11 with DFT-based Molecular Dynamics Simulations" ChemPhysChem 2021, 22 (20), 2063–2077. (DOI 10.1002/cphc.202100486 ) ⭳ Bib Uses TRAVIS for RDF .
220	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.
219	S. Gehrke, P. Ray, T. Stettner, A. Balducci, B. Kirchner: "Water in Protic Ionic Liquid Electrolytes: From Solvent Separated Ion Pairs to Water Clusters" ChemSusChem 2021, 14 (16), 3315–3324. (DOI 10.1002/cssc.202100660 ) ⭳ Bib Uses TRAVIS for RDF , CDF, Aggr, MSD, RDyn, Domain.
218	V. Alizadeh, B. Kirchner: "Molecular Level Insight into the Solvation of Cellulose in Deep Eutectic Solvents" J. Chem. Phys. 2021, 155 (8), 84501. (DOI 10.1063/5.0058333 ) ⭳ Bib Uses TRAVIS for RDF , NI, MSD, Voro, Sankey.
217	A. Szabadi, R. Elfgen, R. Macchieraldo, F. L. Kearns, H. L. Woodcock, B. Kirchner, C. Schröder: "Comparison between ab initio and Polarizable Molecular Dynamics Simulations of 1-Butyl-3-methylimidazolium Tetrafluoroborate and Chloride in Water" J. Mol. Liq. 2021, 337, 116521. (DOI 10.1016/j.molliq.2021.116521 ) ⭳ Bib Uses TRAVIS for RDF , MSD, Spec.
216	J. P. P. Ramalho, A. V. Dordio, A. J. P. Carvalho: "The Fate of Three Common Plastic Nanoparticles in Water. A Molecular Dynamics Study" J. Mol. Struct. 2021, 409, 131520. (DOI 10.1016/j.molstruc.2021.131520 ) ⭳ Bib Uses TRAVIS for RDF , Order.
215	M. V. Velarde-Salcedo, J. Sánchez-Badillo, M. Gallo, J. López-Lemus: "Excess Chemical Potential of Thiophene in [C4MIm] [BF4, Cl, Br, CH3COO] Ionic Liquids, Determined by Molecular Simulations" RSC Adv. 2021, 11 (47), 29394–29406. (DOI 10.1039/D1RA04615B ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF.
214	T. C. Lourenço, M. Ebadi, M. Panzer, D. Brandell, L. Costa: "A Molecular Dynamics Study of a Fully Zwitterionic Copolymer/Ionic Liquid-Based Electrolyte: Li+ Transport Mechanisms and Ionic Interactions" J. Comput. Chem. 2021, 42 (23), 1689–1703. (DOI 10.1002/jcc.26706 ) ⭳ Bib Uses TRAVIS for RDF , NI, MSD.
213	S. J. Sabatino, A. S. Paluch: "Predicting Octanol/Water Partition Coefficients Using Molecular Simulation for the SAMPL7 Challenge: Comparing the Use of Neat and Water Saturated 1-Octanol" J. Comput.-Aided Mol. Des. 2021, 35, 1009–1024. (DOI 10.1007/s10822-021-00415-4 ) ⭳ Bib Uses TRAVIS for RDF .
212	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.
211	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.
210	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.
209	T. Méndez-Morales, Z. Li, M. Salanne: "Computational Screening of the Physical Properties of Water-In-Salt Electrolytes" Batter. Supercaps 2021, 4 (4), 646–652. (DOI 10.1002/batt.202000237 ) ⭳ Bib Uses TRAVIS for RDF , NI, MSD, Domain.
208	M. Abbaspour, H. Akbarzadeh, S. Salemi, L. Bahmanipour: "Structure, Dynamics, and Morphology of Nanostructured Water Confined between Parallel Graphene Surfaces and in Carbon Nanotubes by Applying Magnetic and Electric Fields" Soft Matter 2021, 17, 3085–3095. (DOI 10.1039/D0SM01677B ) ⭳ Bib Uses TRAVIS for RDF .
207	L. Esser, R. Macchieraldo, R. Elfgen, M. Sieland, B. M. Smarsly, B. Kirchner: "TiCl4 Dissolved in Ionic Liquid Mixtures from ab initio Molecular Dynamics Simulations" Molecules 2021, 26 (1), 79. (DOI 10.3390/molecules26010079 ) ⭳ Bib Uses TRAVIS for RDF , NI, Aggr, MSD, Voro, Domain, Power.
206	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.
205	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.
204	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.
203	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.
202	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.
201	L. Maritsa, S. Martel, R. Barros, A. Bol, S. Aparicio: "Additivation of MoS2 Nanosheets to Synthetic Poly-Alpha-Olefins Base Oils: A Theoretical Study of Nanolubrication" J. Mol. Liq. 2021, 25, 115881. (DOI 10.1016/j.molliq.2021.115881 ) ⭳ Bib Uses TRAVIS for RDF .
200	V. Alizadeh, L. Esser, B. Kirchner: "How Is CO2 Absorbed into a Deep Eutectic Solvent?" J. Chem. Phys. 2021, 154 (9), 94503. (DOI 10.1063/5.0038093 ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF, Voro.
199	M. Abbaspour, H. Akbarzadeh, S. Salemi, L. Bahmanipour: "Phase Transitions in Nanostructured Water Confined in Carbon Nanotubes by External Electric and Magnetic Fields: A Molecular Dynamics Investigation" RSC Adv. 2021, 11 (18), 10532–10539. (DOI 10.1039/D0RA09135A ) ⭳ Bib Uses TRAVIS for RDF .
198	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.
197	S. Biswas, B. M. Wong: "Ab initio Metadynamics Calculations Reveal Complex Interfacial Effects in Acetic Acid Deprotonation Dynamics" J. Mol. Liq. 2021, 330, 115624. (DOI 10.1016/j.molliq.2021.115624 ) ⭳ Bib Uses TRAVIS for RDF , CDF, Aggr.
196	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.
195	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.
194	M. Abbaspour, M. N. Jorabchi, H. Akbarzadeh, N. Ahmadi: "Molecular Dynamics Simulation of Carbon Peapod-Like Nanomaterials in Desalination Process" Desalination 2021, 504, 114975. (DOI 10.1016/j.desal.2021.114975 ) ⭳ Bib Uses TRAVIS for RDF .
193	A. E. Eisenhart, T. L. Beck: "Quantum Simulations of Hydrogen Bonding Effects in Glycerol Carbonate Electrolyte Solutions" J. Phys. Chem. B 2021, 125 (8), 2157–2166. (DOI 10.1021/acs.jpcb.0c10942 ) ⭳ Bib Uses TRAVIS for RDF , CDF.
192	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.
191	G. C. Q. da Silva, F. G. Oliveira, W. F. de Souza, M. C. K. de Oliveira, P. M. Esteves, B. A. C. Horta: "Effects of Paraffin, Fatty Acid and Long Alkyl Chain Phenol on the Solidification of n-Hexadecane under Harsh Subcooling Condition: A Molecular Dynamics Simulation Study" Fuel 2021, 285, 119029. (DOI 10.1016/j.fuel.2020.119029 ) ⭳ Bib Uses TRAVIS for RDF , MSD.
190	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.

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— 2020 —

189	M. V. Polynski, M. D. Sapova, V. P. Ananikov: "Understanding the Solubilization of Ca Acetylide with a New Computational Model for Ionic Pairs" Chem. Sci. 2020, 11, 13102–13112. (DOI 10.1039/D0SC04752J ) ⭳ Bib Uses TRAVIS for RDF .
188	O. V. M. Bueno, J. J. Benítez, M. A. San-Miguel: "Elucidating Esterification Reaction during Deposition of Cutin Monomers from Classical Molecular Dynamics Simulations" J. Mol. Model. 2020, 26 (10), 280. (DOI 10.1007/s00894-020-04544-9 ) ⭳ Bib Uses TRAVIS for RDF , CDF, DProf.
187	S. D. Muzio, F. Ramondo, L. Gontrani, F. Ferella, M. Nardone, P. Benassi: "Choline Hydrogen Dicarboxylate Ionic Liquids by X-Ray Scattering, Vibrational Spectroscopy and Molecular Dynamics: H-Fumarate and H-Maleate and Their Conformations" Molecules 2020, 25 (21), 4990. (DOI 10.3390/molecules25214990 ) ⭳ Bib Uses TRAVIS for RDF , SFac.
186	S. Spicher, D. Abdullin, S. Grimme, O. Schiemann: "Modeling of Spin–Spin Distance Distributions for Nitroxide Labeled Biomacromolecules" Phys. Chem. Chem. Phys. 2020, 22 (42), 24282–24290. (DOI 10.1039/D0CP04920D ) ⭳ Bib Uses TRAVIS for RDF .
185	M. Weiß, M. Brehm: "Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence" Molecules 2020, 25 (24), 5861. (DOI 10.3390/molecules25245861 ) ⭳ Bib Uses TRAVIS for RDF , Power.
184	S. Skoko, M. Ambrosetti, T. Giovannini, C. Cappelli: "Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study" Molecules 2020, 25 (24), 5853. (DOI 10.3390/molecules25245853 ) ⭳ Bib Uses TRAVIS for RDF .
183	L. M. L. Daku: "Spin-State Dependence of the Structural and Vibrational Properties of Solvated Iron(II) Polypyridyl Complexes from Aimd Simulations: III. [Fe(TPEn)]Cl2 in Acetonitrile" RSC Adv. 2020, 10 (71), 43343–43357. (DOI 10.1039/D0RA09499D ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF, Spec.
182	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.
181	I. I. Chip J. Smith, D. V. Wagle, N. Bhawawet, S. Gehrke, O. Hollóczki, S. V. Pingali, H. O’Neill, G. A. Baker: "Combined Small-Angle Neutron Scattering, Diffusion NMR, and Molecular Dynamics Study of a Eutectogel: Illuminating the Dynamical Behavior of Glyceline Confined in Bacterial Cellulose Gels" J. Phys. Chem. B 2020, 124 (35), 7647–7658. (DOI 10.1021/acs.jpcb.0c04916 ) ⭳ Bib Uses TRAVIS for RDF , Voro.
180	O. Shayestehpour, S. Zahn: "Molecular Features of Reline and Homologous Deep Eutectic Solvents Contributing to Nonideal Mixing Behavior" J. Phys. Chem. B 2020, 124 (35), 7586–7597. (DOI 10.1021/acs.jpcb.0c03091 ) ⭳ Bib Uses TRAVIS for RDF , NI.
179	A. Gutiérrez, M. Atilhan, S. Aparicio: "Behavior of Antibiotics in Natural Deep Eutectic Solvents" J. Chem. Eng. Data 2020, 65 (9), 4669–4683. (DOI 10.1021/acs.jced.0c00519 ) ⭳ Bib Uses TRAVIS for RDF .
178	V. A. Koverga, N. Maity, F.-A. Miannay, O. N. Kalugin, A. Juhasz, A. Świątek, K. Polok, T. Takamuku, P. Jedlovszky, A. Idrissi: "Voronoi Polyhedra As a Tool for the Characterization of Inhomogeneous Distribution in 1-Butyl-3-Methylimidazolium Cation-Based Ionic Liquids" J. Phys. Chem. B 2020, 124 (46), 10419–10434. (DOI 10.1021/acs.jpcb.0c07398 ) ⭳ Bib Uses TRAVIS for RDF , SFac, Voro.
177	M. Busato, A. Melchior, V. Migliorati, A. Colella, I. Persson, G. Mancini, D. Veclani, P. D'Angelo: "Elusive Coordination of the Ag+ Ion in Aqueous Solution: Evidence for a Linear Structure" Inorg. Chem. 2020, 59 (23), 17291–17302. (DOI 10.1021/acs.inorgchem.0c02494 ) ⭳ Bib Uses TRAVIS for RDF , CDF, SFac.
176	K. Bernardino, Y. Zhang, M. C. C. Ribeiro, E. J. Maginn: "Effect of Alkyl-Group Flexibility on the Melting Point of Imidazolium-Based Ionic Liquids" J. Chem. Phys. 2020, 153 (4), 44504. (DOI 10.1063/5.0015992 ) ⭳ Bib Uses TRAVIS for RDF .
175	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.
174	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.
173	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.
172	P. Rezaee, H. R. Naeij: "A new Approach to Separate Hydrogen from Carbon Dioxide Using Graphdiyne-Like Membrane" Sci. Rep. 2020, 10, 13549. (DOI 10.1038/s41598-020-69933-9 ) ⭳ Bib Uses TRAVIS for RDF .
171	L. Xu, E. I. Izgorodina, M. L. Coote: "Ordered Solvents and Ionic Liquids Can Be Harnessed for Electrostatic Catalysis" J. Am. Chem. Soc. 2020, 142 (29), 12826–12833. (DOI 10.1021/jacs.0c05643 ) ⭳ Bib Uses TRAVIS for RDF .
170	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.
169	A. Priyadarsini, S. Dasari, B. S. Mallik: "Thermophysical Properties and Angular Jump Dynamics of Water: A Comparative DFT and DFT-Dispersion-Based Molecular Dynamics Study" J. Phys. Chem. A 2020, 124 (29), 6039–6049. (DOI 10.1021/acs.jpca.0c02909 ) ⭳ Bib Uses TRAVIS for RDF , CDF.
168	S. F. Ayatollahi, M. Bahrami, M. H. Ghatee, T. Ghaed-Sharaf: "Simulating the Effect of Anion on Spreading of Nanodroplet and the Monolayer Behavior of Quaternary Ammonium-Based Ionic Liquids on Li(100) and Li(110) Metal Facets" Ind. Eng. Chem. Res. 2020, 59 (37), 16258–16272. (DOI 10.1021/acs.iecr.0c02442 ) ⭳ Bib Uses TRAVIS for RDF , NI, MSD.
167	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.
166	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.
165	V. Alizadeh, F. Malberg, A. A. H. Pádua, B. Kirchner: "Are there Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from ab initio Molecular Dynamics" J. Phys. Chem. B 2020, 124 (34), 7433–7443. (DOI 10.1021/acs.jpcb.0c04844 ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF.
164	D. Yalcin, I. D. Welsh, E. L. Matthewman, S. P. Jun, M. Mckeever-Willis, I. Gritcan, T. L. Greaves, C. C. Weber: "Structural Investigations of Molecular Solutes within Nanostructured Ionic Liquids" Phys. Chem. Chem. Phys. 2020, 22 (20), 11593–11608. (DOI 10.1039/D0CP00783H ) ⭳ Bib Uses TRAVIS for RDF , CDF, Spec.
163	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.
162	N. Zec, G. Mangiapia, M. L. Zheludkevich, S. Busch, J.-F. Moulin: "Revealing the Interfacial Nanostructure of a Deep Eutectic Solvent at a Solid Electrode" Phys. Chem. Chem. Phys. 2020, 22 (21), 12104–12112. (DOI 10.1039/C9CP06779E ) ⭳ Bib Uses TRAVIS for RDF .
161	O. Hollóczki: "Evidence for Protein Misfolding in the Presence of Nanoplastics" Int. J. Quantum Chem. 2020, e26372. (DOI 10.1002/qua.26372 ) ⭳ Bib Uses TRAVIS for RDF .
160	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.
159	Y. Zhang, D. Poe, L. Heroux, H. Squire, B. W. Doherty, Z. Long, M. Dadmun, B. Gurkan, M. E. Tuckerman, E. J. Maginn: "Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline" J. Phys. Chem. B 2020, 124 (25), 5251–5264. (DOI 10.1021/acs.jpcb.0c04058 ) ⭳ Bib Uses TRAVIS for RDF , SFac, Aggr.
158	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.
157	M. Moghaddari, F. Yousefi, S. Aparicio, S. M. Hosseini: "Thermal Conductivity and Structuring of Multiwalled Carbon Nanotubes Based Nanofluids" J. Mol. Liq. 2020, 307, 112977. (DOI 10.1016/j.molliq.2020.112977 ) ⭳ Bib Uses TRAVIS for RDF , DProf.
156	C. Dreßler, D. Sebastiani: "Effect of Anion Reorientation on Proton Mobility in the Solid Acids Family CsHyXO4 (X = S, P, Se, y = 1, 2) from ab initio Molecular Dynamics Simulations" Phys. Chem. Chem. Phys. 2020, 22, 10738–10752. (DOI 10.1039/C9CP06473G ) ⭳ Bib Uses TRAVIS for RDF , CDF, Aggr, MSD, RDyn.
155	J. Blasius, R. Elfgen, O. Hollóczki, B. Kirchner: "Glucose in Dry and Moist Ionic Liquid: Vibrational Circular Dichroism, IR, and Possible Mechanisms" Phys. Chem. Chem. Phys. 2020, 22, 10726–10737. (DOI 10.1039/C9CP06798A ) ⭳ Bib Uses TRAVIS for RDF , NI, Spec.
154	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.
153	O. Hollóczki, S. Gehrke: "Can Nanoplastics Alter Cell Membranes?" ChemPhysChem 2020, 21 (1), 9–12. (DOI 10.1002/cphc.201900481 ) ⭳ Bib Uses TRAVIS for RDF , Voro, Domain.
152	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.
151	M. H. Dokoohaki, A. R. Zolghadr, A. Klein: "Impact of the Chemical Structure on the Distribution of Neuroprotective N-Alkyl-9H-carbazoles at Octanol/Water Interfaces" New J. Chem. 2020, 44 (4), 1211–1220. (DOI 10.1039/C9NJ04251B ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF, DProf.
150	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.
149	C. Velez, B. Doherty, O. Acevedo: "Accurate Diels-Alder Energies and Endo Selectivity in Ionic Liquids Using the OPLS-VSIL Force Field" Int. J. Mol. Sci. 2020, 21 (4), 1190. (DOI 10.3390/ijms21041190 ) ⭳ Bib Uses TRAVIS for RDF , CDF.
148	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.
147	D. O. Zakiryanov, I. D. Zakiryanova, N. K. Tkachev: "Study of Local Structure and Ion Dynamics in GdCl3 - Gd2O3 and KCl - GdCl3 - Gd2O3 Melts: In situ Raman Spectroscopy and ab initio Molecular Dynamics" J. Mol. Liq. 2020, 301, 112396. (DOI 10.1016/j.molliq.2019.112396 ) ⭳ Bib Uses TRAVIS for RDF , Power.
146	S. Biswas, B. S. Mallik: "Aqueous Hydroxyl Group as the Vibrational Probe to Access the Hydrophobicity of Amide Derivatives" J. Mol. Liq. 2020, 301, 112395. (DOI 10.1016/j.molliq.2019.112395 ) ⭳ Bib Uses TRAVIS for RDF , SDF, CDF.
145	J. Zubeltzu, E. Formoso, E. Rezabal: "Lignin Solvation by Ionic Liquids: The Role of Cation" J. Mol. Liq. 2020, 303, 112588. (DOI 10.1016/j.molliq.2020.112588 ) ⭳ Bib Uses TRAVIS for RDF .
144	S. Papović, M. B. Vraneš, A. S. Tot, I. Szilágyi, B. Katana, K. Alenezi, S. B. Gadžurić: "Physicochemical Investigations of a Binary Mixture Containing Ionic Liquid 1-Butyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)imide and Diethyl Carbonate" J. Chem. Eng. Data 2020, 65 (1), 68–80. (DOI 10.1021/acs.jced.9b00738 ) ⭳ Bib Uses TRAVIS for RDF .
143	L. G. Celia-Silva, P. B. Vilela, P. Morgado, E. F. Lucas, L. F. G. Martins, E. J. M. Filipe: "Preaggregation of Asphaltenes in the Presence of Natural Polymers by Molecular Dynamics Simulation" Energy Fuels 2020, 34 (2), 1581–1591. (DOI 10.1021/acs.energyfuels.9b03703 ) ⭳ Bib Uses TRAVIS for RDF , NI, SDF, Domain.
142	A. Triolo, F. Lo Celso, O. Russina: "Structural Features of β-Cyclodextrin Solvation in the Deep Eutectic Solvent, Reline" J. Phys. Chem. B 2020, 124 (13), 2652–2660. (DOI 10.1021/acs.jpcb.0c00876 ) ⭳ Bib Uses TRAVIS for RDF , SDF.

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141	D. S. Dudariev, K. O. Logacheva, Y. V. Kolesnik, O. N. Kalugin: "Interparticle interactions and dynamics in BmimBF4 and LiBF4 solutions in propylene carbonate: MD simulation" V. N. Karazin Kharkiv National University Bulletin. Chemical Series 2019, 33, 54–64. (DOI 10.26565/2220-637X-2019-33-04 ) ⭳ Bib Uses TRAVIS for RDF , NI.
140	M. M. Ristić, M. Petković, B. Milovanović, J. Belić, M. Etinski: "New Hybrid Cluster-Continuum Model for pKa Values Calculations: Case Study of Neurotransmitters’ Amino Group Acidity" Chem. Phys. 2019, 516, 55–62. (DOI 10.1016/j.chemphys.2018.08.022 ) ⭳ Bib Uses TRAVIS for RDF .
139	L. M. Lawson Daku: "Spin-State Dependence of the Structural and Vibrational Properties of Solvated Iron(II) Polypyridyl Complexes from AIMD Simulations: II. Aqueous [Fe(TPy)2]Cl2" Phys. Chem. Chem. Phys. 2019, 21 (2), 650–661. (DOI 10.1039/C8CP06671J ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF, Spec.
138	T. Giovannini, M. Macchiagodena, M. Ambrosetti, A. Puglisi, P. Lafiosca, G. L. Gerfo, F. Egidi, C. Cappelli: "Simulating Vertical Excitation Energies of Solvated Dyes: From Continuum to Polarizable Discrete Modeling" Int. J. Quantum Chem. 2019, 119 (1), e25684. (DOI 10.1002/qua.25684 ) ⭳ Bib Uses TRAVIS for RDF .
137	S. Ebrahimi, M. H. Kowsari: "Fine Probing the Effect of Replacing [PF6]− with [PF3(C2F5)3] − On the Local Structure and Nanoscale Organization of [BMIm]+ -based Ionic Liquids Using MD Simulation" Phys. Chem. Chem. Phys. 2019, 21 (6), 3195–3210. (DOI 10.1039/C8CP07829G ) ⭳ Bib Uses TRAVIS for RDF , NI, SDF, CDF.
136	D. Abdullin, N. Fleck, C. Klein, P. Brehm, S. Spicher, A. Lützen, S. Grimme, O. Schiemann: "Synthesis of µ2-Oxo-Bridged Iron(III) Tetraphenylporphyrin-Spacer-Nitroxide Dimers and their Structural and Dynamics Characterization by Using EPR and MD Simulations" Chem. Eur. J 2019, 25 (10), 2586–2596. (DOI 10.1002/chem.201805016 ) ⭳ Bib Uses TRAVIS for RDF , CDF.
135	P. Ray, R. Elfgen, B. Kirchner: "Cation Influence on Heterocyclic Ammonium Ionic Liquids: A Molecular Dynamics Study" Phys. Chem. Chem. Phys. 2019, 21 (8), 4472–4486. (DOI 10.1039/C8CP07683A ) ⭳ Bib Uses TRAVIS for RDF , NI, SDF, CDF, Domain.
134	S. Gehrke, R. Macchieraldo, B. Kirchner: "Understanding the Fluidity of Condensed Phase Systems in Terms of Voids—Novel Algorithm, Implementation and Application" Phys. Chem. Chem. Phys. 2019, 21 (9), 4988–4997. (DOI 10.1039/C8CP07120A ) ⭳ Bib Uses TRAVIS for RDF , Aggr, Voro.
133	S. Shokri, O. Naderi, K. Moradi, R. Sadeghi, S. Ebrahimi: "A Combined Molecular Dynamic Simulation and Experimental Study of Thermo-Physical Properties of the New Synthesized Amino Acid-Based Ionic Liquids" J. Mol. Liq. 2019, 277, 290–301. (DOI 10.1016/j.molliq.2018.12.094 ) ⭳ Bib Uses TRAVIS for RDF , SDF, CDF, MSD.
132	R. Stefanovic, G. B. Webber, A. J. Page: "Polymer Solvation in Choline Chloride Deep Eutectic Solvents Modulated by the Hydrogen Bond Donor" J. Mol. Liq. 2019, 279, 584–593. (DOI 10.1016/j.molliq.2019.02.004 ) ⭳ Bib Uses TRAVIS for RDF , NI.
131	F. G. A. Estrada, J. M. C. Marques, A. J. M. Valente: "Molecular Dynamics Insights for Screening the Ability of Polymers to Remove Pesticides from Water" ChemistryOpen 2019, 8 (4), 438–446. (DOI 10.1002/open.201800293 ) ⭳ Bib Uses TRAVIS for RDF , SDF.
130	G. Cassone, H. Kruse, J. Sponer: "Interactions between Cyclic Nucleotides and Common Cations: An ab initio Molecular Dynamics Study" Phys. Chem. Chem. Phys. 2019, 21 (15), 8121–8132. (DOI 10.1039/C8CP07492E ) ⭳ Bib Uses TRAVIS for RDF , SDF.
129	F. Lo Celso, G. B. Appetecchi, E. Simonetti, M. Zhao, E. W. Castner, U. Keiderling, L. Gontrani, A. Triolo, O. Russina: "Microscopic Structural and Dynamic Features in Triphilic Room Temperature Ionic Liquids" Front. Chem. 2019, 7, 285. (DOI 10.3389/fchem.2019.00285 ) ⭳ Bib Uses TRAVIS for RDF , CDF.
128	M. B. Vraneš, S. Papović, A. Idrissi, N. Zec, T. Panaget, J. Ajduković, S. B. Gadžurić: "New Methylpyridinium Ionic Liquids – Influence of the Position of –CH3 Group on Physicochemical and Structural Properties" J. Mol. Liq. 2019, 283, 208–220. (DOI 10.1016/j.molliq.2019.03.075 ) ⭳ Bib Uses TRAVIS for RDF , NI, SDF, CDF.
127	V. Alizadeh, D. Geller, F. Malberg, P. B. Sánchez, A. A. H. Pádua, B. Kirchner: "Strong Microheterogeneity in Novel Deep Eutectic Solvents" ChemPhysChem 2019, 20 (14), 1786–1792. (DOI 10.1002/cphc.201900307 ) ⭳ Bib Uses TRAVIS for RDF , NI, SDF, CDF, Domain.
126	A. Puglisi, T. Giovannini, L. Antonov, C. Cappelli: "Interplay between Conformational and Solvent Effects in UV-Visible Absorption Spectra: Curcumin Tautomers as a Case Study" Phys. Chem. Chem. Phys. 2019, 21 (28), 15504–15514. (DOI 10.1039/C9CP00907H ) ⭳ Bib Uses TRAVIS for RDF , SDF.
125	V. A. Koverga, I. V. Voroshylova, Y. Smortsova, F.-A. Miannay, M. N. D. S. Cordeiro, A. Idrissi, O. N. Kalugin: "Local Structure and Hydrogen Bonding in Liquid Γ-Butyrolactone and Propylene Carbonate: A Molecular Dynamics Simulation" J. Mol. Liq. 2019, 287, 110912. (DOI 10.1016/j.molliq.2019.110912 ) ⭳ Bib Uses TRAVIS for RDF , SDF, CDF.
124	C. Apostolidou: "OH Radical in Water from ab initio Molecular Dynamics Simulation Employing Hybrid Functionals" J. Chem. Phys. 2019, 151 (6), 64111. (DOI 10.1063/1.5107479 ) ⭳ Bib Uses TRAVIS for RDF , CDF, Aggr.
123	Q. Parker, R. G. Bell, N. H. de Leeuw: "Structural and Dynamical Properties of Ionic Liquids: A Molecular Dynamics Study Employing Dlpoly 4" Mol. Simul. 2019, 1–9. (DOI 10.1080/08927022.2019.1651931 ) ⭳ Bib Uses TRAVIS for RDF , SDF.
122	F. Lo Celso, G. B. Appetecchi, E. Simonetti, U. Keiderling, L. Gontrani, A. Triolo, O. Russina: "Mesoscopic Structural Organization in Fluorinated Pyrrolidinium-Based Room Temperature Ionic Liquids" J. Mol. Liq. 2019, 289, 111110. (DOI 10.1016/j.molliq.2019.111110 ) ⭳ Bib Uses TRAVIS for RDF , SDF.
121	O. W. Kgagodi, F. Mbaiwa: "Investigation of Alcohol Conformer Distribution and Hydrogen Bonding in (2,2′-Difurylmethane + n-Propanol or n-Butanol) Binary Mixtures Using Molecular Dynamics Simulations" Chemistry Africa 2019, 2 (3), 455–461. (DOI 10.1007/s42250-019-00057-y ) ⭳ Bib Uses TRAVIS for RDF , SDF, CDF.
120	H. Goel, Z. W. Windom, A. A. Jackson, N. Rai: "CO2 Sorption in Triethyl(butyl)phosphonium 2-Cyanopyrrolide Ionic Liquid via First Principles Simulations" J. Mol. Liq. 2019, 292, 111323. (DOI 10.1016/j.molliq.2019.111323 ) ⭳ Bib Uses TRAVIS for RDF , SDF, CDF, MSD, Spec.
119	R. E. Duke, G. A. Cisneros: "Ewald-Based Methods for Gaussian Integral Evaluation: Application to a New Parameterization of GEM" J. Mol. Model. 2019, 25 (10)*, 307. (DOI 10.1007/s00894-019-4194-1 ) ⭳ Bib Uses TRAVIS for RDF , SDF.
118	P. P. Fehér, A. Stirling: "Assessment of Reactivities with Explicit and Implicit Solvent Models: QM/MM and Gas-Phase Evaluation of Three Different Ag-Catalysed Furan Ring Formation Routes" New J. Chem. 2019, 43 (39), 15706–15713. (DOI 10.1039/C9NJ04003J ) ⭳ Bib Uses TRAVIS for RDF , SDF, CDF.
117	A. Mariani, M. Bonomo, S. Passerini: "Statistic-Driven Proton Transfer Affecting Nanoscopic Organization in an Ethylammonium Nitrate Ionic Liquid and 1,4-Diaminobutane Binary Mixture: A Steamy Pizza Model" Symmetry 2019, 11 (11), 1425. (DOI 10.3390/sym11111425 ) ⭳ Bib Uses TRAVIS for RDF , NI, SDF, SFac.
116	N. M. Figueiredo, I. V. Voroshylova, V. A. Koverga, E. S. C. Ferreira, M. N. D. S. Cordeiro: "Influence of Alcohols on the Inter-Ion Interactions in Ionic Liquids: A Molecular Dynamics Study" J. Mol. Liq. 2019, 294, 111538. (DOI 10.1016/j.molliq.2019.111538 ) ⭳ Bib Uses TRAVIS for RDF , NI, SDF.
115	B. Milovanović, I. M. Stanković, M. Petković, M. Etinski: "Elucidating Solvent Effects on Strong Intramolecular Hydrogen Bond: DFT‐MD Study of Dibenzoylmethane in Methanol Solution" ChemPhysChem 2019, 20 (21), 2852–2859. (DOI 10.1002/cphc.201900704 ) ⭳ Bib Uses TRAVIS for RDF .
114	T. Giovannini, R. R. Riso, M. Ambrosetti, A. Puglisi, C. Cappelli: "Electronic Transitions for a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles: Linear and Corrected Linear Response Regimes" J. Chem. Phys. 2019, 151 (17), 174104. (DOI 10.1063/1.5121396 ) ⭳ Bib Uses TRAVIS for RDF , NI.
113	D. Abdullin, P. Brehm, N. Fleck, S. Spicher, S. Grimme, O. Schiemann: "Pulsed EPR Dipolar Spectroscopy on Spin Pairs with One Highly Anisotropic Spin Center: The Low‐Spin Fe III Case" Chem. Eur. J 2019, 25 (63), 14388–14398. (DOI 10.1002/chem.201902908 ) ⭳ Bib Uses TRAVIS for RDF .
112	A. Triolo, F. Lo Celso, C. Ottaviani, P. Ji, G. B. Appetecchi, F. Leonelli, D. S. Keeble, O. Russina: "Structural Features of Selected Protic Ionic Liquids Based on a Super-Strong Base" Phys. Chem. Chem. Phys. 2019, 21 (45), 25369–25378. (DOI 10.1039/C9CP03927A ) ⭳ Bib Uses TRAVIS for RDF , SDF, CDF.
111	O. Hollóczki: "Toward Anionic Structural Diffusion and Highly Conducting Ionic Liquid Electrolytes" ACS Sustainable Chem. Eng. 2019, 7 (2), 2626–2633. (DOI 10.1021/acssuschemeng.8b05668 ) ⭳ Bib Uses TRAVIS for RDF .
110	O. Hollóczki, R. Macchieraldo, B. Gleede, S. R. Waldvogel, B. Kirchner: "Interfacial Domain Formation Enhances Electrochemical Synthesis" J. Phys. Chem. Lett. 2019, 10 (6), 1192–1197. (DOI 10.1021/acs.jpclett.9b00112 ) ⭳ Bib Uses TRAVIS for RDF .
109	M. Brehm, M. Pulst, J. Kressler, D. Sebastiani: "Triazolium-Based Ionic Liquids: A Novel Class of Cellulose Solvents" J. Phys. Chem. B 2019, 123 (18), 3994–4003. (DOI 10.1021/acs.jpcb.8b12082 ) ⭳ Bib Uses TRAVIS for RDF , SDF.
108	R. Macchieraldo, S. Gehrke, N. K. Batchu, B. Kirchner, K. Binnemans: "Tuning Solvent Miscibility: A Fundamental Assessment on the Example of Induced Methanol/n-Dodecane Phase Separation" J. Phys. Chem. B 2019, 123 (20), 4400–4407. (DOI 10.1021/acs.jpcb.9b00839 ) ⭳ Bib Uses TRAVIS for RDF , Aggr, MSD, Domain.
107	M. C. Kirkegaard, J. L. Niedziela, A. Miskowiec, A. E. Shields, B. B. Anderson: "Elucidation of the Structure and Vibrational Spectroscopy of Synthetic Metaschoepite and Its Dehydration Product" Inorg. Chem. 2019, 58 (11), 7310–7323. (DOI 10.1021/acs.inorgchem.9b00460 ) ⭳ Bib Uses TRAVIS for RDF , Power.
106	M. B. Vraneš, J. J. Panić, A. S. Tot, S. M. Ostojić, D. D. Četojević-Simin, N. Ž. Janković, S. B. Gadžurić: "Synthesis and Thermophysical Characterization of New Biologically Friendly Agmatine-Based Ionic Liquids and Salts by Experimental and Computational Approach" ACS Sustainable Chem. Eng. 2019, 7 (12), 10773–10783. (DOI 10.1021/acssuschemeng.9b01515 ) ⭳ Bib Uses TRAVIS for RDF , NI.
105	R. D. Remigio, T. Giovannini, M. Ambrosetti, C. Cappelli, L. Frediani: "Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions" J. Chem. Theory Comput. 2019, 15 (7), 4056–4068. (DOI 10.1021/acs.jctc.9b00305 ) ⭳ Bib Uses TRAVIS for RDF .
104	V. A. Koverga, Y. Smortsova, F.-A. Miannay, O. N. Kalugin, T. Takamuku, P. Jedlovszky, B. A. Marekha, M. N. D. S. Cordeiro, A. Idrissi: "Distance Angle Descriptors of the Interionic and Ion–Solvent Interactions in Imidazolium-Based Ionic Liquid Mixtures with Aprotic Solvents: A Molecular Dynamics Simulation Study" J. Phys. Chem. B 2019, 123 (28), 6065–6075. (DOI 10.1021/acs.jpcb.9b03838 ) ⭳ Bib Uses TRAVIS for RDF , NI.
103	M. Segado, M. Nyman, C. Bo: "Aggregation Patterns in Low- and High-Charge Anions Define Opposite Solubility Trends" J. Phys. Chem. B 2019, 123 (49), 10505–10513. (DOI 10.1021/acs.jpcb.9b08571 ) ⭳ Bib Uses TRAVIS for RDF , SDF.

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102	V. A. Koverga, O. N. Kalugin, F.-A. Miannay, Y. Smortsova, K. Goloviznina, B. A. Marekha, P. Jedlovszky, A. Idrissi: "The Local Structure in the BMImPF6 / Acetonitrile Mixture: The Charge Distribution Effect" Phys. Chem. Chem. Phys. 2018, 20 (34), 21890–21902. (DOI 10.1039/C8CP03546F ) ⭳ Bib Uses TRAVIS for RDF , NI, SDF, CDF.
101	G. C. Q. da Silva, T. M. Cardozo, G. W. Amarante, C. R. A. Abreu, B. A. C. Horta: "Solvent Effects on the Decarboxylation of Trichloroacetic Acid: Insights from ab initio Molecular Dynamics Simulations" Phys. Chem. Chem. Phys. 2018, 20 (34), 21988–21998. (DOI 10.1039/C8CP02455C ) ⭳ Bib Uses TRAVIS for RDF .
100	S. Gehrke, M. von Domaros, R. Clark, O. Hollóczki, M. Brehm, T. Welton, A. Luzar, B. Kirchner: "Structure and Lifetimes in Ionic Liquids and Their Mixtures" Faraday Discuss. 2018, 206, 219–245. (DOI 10.1039/C7FD00166E ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF, Aggr, Domain.
99	L. M. Lawson Daku: "Spin-State Dependence of the Structural and Vibrational Properties of Solvated Iron(II) Polypyridyl Complexes from AIMD Simulations: Aqueous [Fe(bpy)3]Cl2, a Case Study" Phys. Chem. Chem. Phys. 2018, 20 (9), 6236–6253. (DOI 10.1039/C7CP07862E ) ⭳ Bib Uses TRAVIS for RDF , NI, Power, Spec, NC.
98	M. Campetella, A. Mariani, C. Sadun, B. Wu, E. W. Castner, L. Gontrani: "Structure and Dynamics of Propylammonium Nitrate-Acetonitrile Mixtures: An Intricate Multi-Scale System Probed with Experimental and Theoretical Techniques" J. Chem. Phys. 2018, 148 (13), 134507. (DOI 10.1063/1.5021868 ) ⭳ Bib Uses TRAVIS for RDF , SFac.
97	U. Kapoor, J. K. Shah: "Effect of Molecular Solvents of Varying Polarity on the Self-Assembly of 1-n-Dodecyl-3-methylimidazolium Octylsulfate Ionic Liquid" J. Theor. Comput. Chem. 2018, 17 (03), 1840004. (DOI 10.1142/S0219633618400047 ) ⭳ Bib Uses TRAVIS for RDF , Domain.
96	M. Macchiagodena, G. Mancini, M. Pagliai, G. Cardini, V. Barone: "New Atomistic Model of Pyrrole with Improved Liquid State Properties and Structure" Int. J. Quantum Chem. 2018, 118 (9), e25554. (DOI 10.1002/qua.25554 ) ⭳ Bib Uses TRAVIS for RDF , CDF, 3D CDF, SFac, Aggr.
95	C. J. Smith, S. Gehrke, O. Hollóczki, D. V. Wagle, M. P. Heitz, G. A. Baker: "NMR Relaxometric Probing of Ionic Liquid Dynamics and Diffusion under Mesoscopic Confinement within Bacterial Cellulose Ionogels" J. Chem. Phys. 2018, 148 (19), 193845. (DOI 10.1063/1.5016337 ) ⭳ Bib Uses TRAVIS for RDF , DProf, Aggr, MSD, RDyn.
94	T. C. Lourenço, Y. Zhang, L. T. Costa, E. J. Maginn: "A Molecular Dynamics Study of Lithium-Containing Aprotic Heterocyclic Ionic Liquid Electrolytes" J. Chem. Phys. 2018, 148 (19), 193834. (DOI 10.1063/1.5016276 ) ⭳ Bib Uses TRAVIS for RDF , CDF.
93	F. Lo Celso, G. B. Appetecchi, C. J. Jafta, L. Gontrani, J. N. C. Lopes, A. Triolo, O. Russina: "Nanoscale Organization in the Fluorinated Room Temperature Ionic Liquid: Tetraethyl Ammonium (trifluoromethanesulfonyl)(nonafluorobutylsulfonyl)imide" J. Chem. Phys. 2018, 148 (19), 193816. (DOI 10.1063/1.5016236 ) ⭳ Bib Uses TRAVIS for RDF , SDF, CDF.
92	E. Perlt, P. Ray, A. Hansen, F. Malberg, S. Grimme, B. Kirchner: "Finding the Best Density Functional Approximation to Describe Interaction Energies and Structures of Ionic Liquids in Molecular Dynamics Studies" J. Chem. Phys. 2018, 148 (19), 193835. (DOI 10.1063/1.5013122 ) ⭳ Bib Uses TRAVIS for RDF , SDF, CDF, SFac.
91	R. Stefanovic, G. B. Webber, A. J. Page: "Nanostructure of Propylammonium Nitrate in the Presence of Poly(ethylene Oxide) and Halide Salts" J. Chem. Phys. 2018, 148 (19), 193826. (DOI 10.1063/1.5012801 ) ⭳ Bib Uses TRAVIS for RDF , SDF, MSD.
90	M. Brehm, D. Sebastiani: "Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-methylimidazolium Acetate" J. Chem. Phys. 2018, 148 (19), 193802. (DOI 10.1063/1.5010342 ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF, Aggr, Voro, Power, NC.
89	T. Giovannini, M. Ambrosetti, C. Cappelli: "A Polarizable Embedding Approach to Second Harmonic Generation (SHG) of Molecular Systems in Aqueous Solutions" Theor. Chem. Acc. 2018, 137 (6), 74. (DOI 10.1007/s00214-018-2247-7 ) ⭳ Bib Uses TRAVIS for RDF , SDF.
88	H. Scheiber, Y. Shi, R. Z. Khaliullin: "Communication: Compact Orbitals Enable Low-cost Linear-Scaling ab initio Molecular Dynamics for Weakly-Interacting Systems" J. Chem. Phys. 2018, 148 (23), 231103. (DOI 10.1063/1.5029939 ) ⭳ Bib Uses TRAVIS for RDF , MSD, Spec.
87	F. Lo Celso, Y. Yoshida, R. Lombardo, C. J. Jafta, L. Gontrani, A. Triolo, O. Russina: "Mesoscopic Structural Organization in Fluorinated Room Temperature Ionic Liquids" C. R. Chim. 2018, 21 (8), 757–770. (DOI 10.1016/j.crci.2018.02.001 ) ⭳ Bib Uses TRAVIS for RDF , SDF, SFac.
86	S. Gehrke, O. Hollóczki: "Hydrogen Bonding of N-Heterocyclic Carbenes in Solution: Mechanisms of Solvent Reorganization" Chem. Eur. J 2018, 24 (45), 11594–11604. (DOI 10.1002/chem.201802286 ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF, Aggr.
85	L. Gontrani, F. Trequattrini, O. Palumbo, L. Bencivenni, A. Paolone: "New Experimental Evidences Regarding Conformational Equilibrium in Ammonium−bis(trifluoromethanesulfonyl)imide Ionic Liquids" ChemPhysChem 2018, 19 (20), 2776–2781. (DOI 10.1002/cphc.201800442 ) ⭳ Bib Uses TRAVIS for RDF , NI.
84	S. A. Pylaeva, M. Brehm, D. Sebastiani: "Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effect" Sci. Rep. 2018, 8 (1), 13626. (DOI 10.1038/s41598-018-31935-z ) ⭳ Bib Uses TRAVIS for RDF , NI, SDF, Aggr, MSD, RDyn.
83	U. Cerajewski, J. Träger, S. Henkel, A. H. Roos, M. Brehm, D. Hinderberger: "Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and Two Eutectic Points in [EMIm][Cl]/Urea Mixtures" Phys. Chem. Chem. Phys. 2018, 20 (47), 29591–29600. (DOI 10.1039/C8CP04912B ) ⭳ Bib Uses TRAVIS for RDF , MSD.
82	S. T. Keaveney, J. B. Harper, A. K. Croft: "Ion-Reagent Interactions Contributing to Ionic Liquid Solvent Effects on a Condensation Reaction" ChemPhysChem 2018, 19 (23), 3279–3287. (DOI 10.1002/cphc.201800695 ) ⭳ Bib Uses TRAVIS for RDF , SDF.
81	U. Kapoor, J. K. Shah: "Globular, Sponge-Like to Layer-Like Morphological Transition in 1-n-Alkyl-3-methylimidazolium Octylsulfate Ionic Liquid Homologous Series" J. Phys. Chem. B 2018, 122 (1), 213–228. (DOI 10.1021/acs.jpcb.7b08397 ) ⭳ Bib Uses TRAVIS for RDF , SFac, Domain.
80	B. Doherty, X. Zhong, O. Acevedo: "Virtual Site OPLS Force Field for Imidazolium-Based Ionic Liquids" J. Phys. Chem. B 2018, 122 (11), 2962–2974. (DOI 10.1021/acs.jpcb.7b11996 ) ⭳ Bib Uses TRAVIS for RDF , SDF, CDF.
79	S. L. Waite, H. Li, A. J. Page: "NO2 Solvation Structure in Choline Chloride Deep Eutectic Solvents—The Role of the Hydrogen Bond Donor" J. Phys. Chem. B 2018, 122 (15), 4336–4344. (DOI 10.1021/acs.jpcb.8b01508 ) ⭳ Bib Uses TRAVIS for RDF , NI.
78	B. Milovanović, M. Kojić, M. Petković, M. Etinski: "New Insight into Uracil Stacking in Water from ab initio Molecular Dynamics" J. Chem. Theory Comput. 2018, 14 (5), 2621–2632. (DOI 10.1021/acs.jctc.8b00139 ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF, Power, Spec.
77	Q. P. Chen, L. Barreda, L. E. Oquendo, M. A. Hillmyer, T. P. Lodge, J. I. Siepmann: "Computational Design of High-χ Block Oligomers for Accessing 1 nm Domains" ACS Nano 2018, 12 (5), 4351–4361. (DOI 10.1021/acsnano.7b09122 ) ⭳ Bib Uses TRAVIS for RDF .
76	V. Agieienko, C. Hölzl, D. Horinek, R. Buchner: "The Interplay of Methyl-Group Distribution and Hydration Pattern of Isomeric Amphiphilic Osmolytes" J. Phys. Chem. B 2018, 122 (22), 5972–5983. (DOI 10.1021/acs.jpcb.8b01699 ) ⭳ Bib Uses TRAVIS for RDF , NI, SDF.
75	L. Lodeiro, R. Contreras, R. Ormazábal-Toledo: "How Meaningful Is the Halogen Bonding in 1-Ethyl-3-methyl Imidazolium-Based Ionic Liquids for CO2 Capture?" J. Phys. Chem. B 2018, 122 (32), 7907–7914. (DOI 10.1021/acs.jpcb.8b04990 ) ⭳ Bib Uses TRAVIS for RDF , SDF.
74	R. Macchieraldo, L. Esser, R. Elfgen, P. Voepel, S. Zahn, B. M. Smarsly, B. Kirchner: "Hydrophilic Ionic Liquid Mixtures of Weakly and Strongly Coordinating Anions with and without Water" ACS Omega 2018, 3 (8), 8567–8582. (DOI 10.1021/acsomega.8b00995 ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF, Aggr, Voro, Power.
73	U. Kapoor, J. K. Shah: "Molecular Origins of the Apparent Ideal CO2 Solubilities in Binary Ionic Liquid Mixtures" J. Phys. Chem. B 2018, 122 (42), 9763–9774. (DOI 10.1021/acs.jpcb.8b08223 ) ⭳ Bib Uses TRAVIS for RDF , NI, SDF.
72	P. Ray, A. Balducci, B. Kirchner: "Molecular Dynamics Simulations of Lithium-Doped Ionic-Liquid Electrolytes" J. Phys. Chem. B 2018, 122 (46), 10535–10547. (DOI 10.1021/acs.jpcb.8b06022 ) ⭳ Bib Uses TRAVIS for RDF , NI, Aggr, MSD.

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— 2017 —

71	A. Taubert, R. Löbbicke, B. Kirchner, F. Leroux: "First Examples of Organosilica-Based Ionogels: Synthesis and Electrochemical Behavior" Beilstein J. Nanotechnol. 2017, 8, 736–751. (DOI 10.3762/bjnano.8.77 ) ⭳ Bib Uses TRAVIS for RDF , CDF.
70	S. I. Lall-Ramnarine, M. Zhao, C. Rodriguez, R. Fernandez, N. Zmich, E. D. Fernandez, S. B. Dhiman, E. W. Castner, J. F. Wishart: "Connecting Structural and Transport Properties of Ionic Liquids with Cationic Oligoether Chains" J. Electrochem. Soc. 2017, 164 (8), H5247–H5262. (DOI 10.1149/2.0371708jes ) ⭳ Bib Uses TRAVIS for RDF , SDF, SFac.
69	M. Macchiagodena, G. D. Frate, G. Brancato, B. Chandramouli, G. Mancini, V. Barone: "Computational Study of the DPAP Molecular Rotor in Various Environments: From Force Field Development to Molecular Dynamics Simulations and Spectroscopic Calculations" Phys. Chem. Chem. Phys. 2017, 19 (45), 30590–30602. (DOI 10.1039/C7CP04688J ) ⭳ Bib Uses TRAVIS for RDF , MSD, RDyn.
68	S. A. Pylaeva, H. Elgabarty, D. Sebastiani, P. M. Tolstoy: "Symmetry and Dynamics of FHF− Anion in Vacuum, in CD2Cl2 and in CCl4. Ab initio MD Study of Fluctuating Solvent–Solute Hydrogen and Halogen Bonds" Phys. Chem. Chem. Phys. 2017, 19 (38), 26107–26120. (DOI 10.1039/C7CP04493C ) ⭳ Bib Uses TRAVIS for RDF , CDF, Power, NC.
67	M. Campetella, M. Montagna, L. Gontrani, E. Scarpellini, E. Bodo: "Unexpected Proton Mobility in the Bulk Phase of Cholinium-Based Ionic Liquids: New Insights from Theoretical Calculations" Phys. Chem. Chem. Phys. 2017, 19 (19), 11869–11880. (DOI 10.1039/C7CP01050H ) ⭳ Bib Uses TRAVIS for RDF , SFac.
66	V. K. Yadav, M. L. Klein: "Probing the Dynamics of N-Methylacetamide in Methanol via ab initio Molecular Dynamics" Phys. Chem. Chem. Phys. 2017, 19 (20), 12868–12875. (DOI 10.1039/C7CP00690J ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF, Power, Spec.
65	S. Zahn: "Deep Eutectic Solvents: Similia Similibus Solvuntur?" Phys. Chem. Chem. Phys. 2017, 19 (5), 4041–4047. (DOI 10.1039/C6CP08017K ) ⭳ Bib Uses TRAVIS for RDF , NI, SDF, Aggr.
64	V. Agieienko, D. Horinek, R. Buchner: "Hydration and Self-Aggregation of a Neutral Cosolute from Dielectric Relaxation Spectroscopy and MD Simulations: The Case of 1,3-Dimethylurea" Phys. Chem. Chem. Phys. 2017, 19 (1), 219–230. (DOI 10.1039/C6CP07407C ) ⭳ Bib Uses TRAVIS for RDF , NI, SDF, Aggr.
63	A. Mariani, M. Campetella, C. Fasolato, M. Daniele, F. Capitani, L. Bencivenni, P. Postorino, S. Lupi, R. Caminiti, L. Gontrani: "A Joint Experimental and Computational Study on Ethylammonium Nitrate-Ethylene Glycol 1:1 Mixture. Structural, Kinetic, Dynamic and Spectroscopic Properties" J. Mol. Liq. 2017, 226, 2–8. (DOI 10.1016/j.molliq.2016.08.043 ) ⭳ Bib Uses TRAVIS for RDF , NI, SDF, Aggr.
62	R. Elfgen, O. Hollóczki, P. Ray, M. F. Groh, M. Ruck, B. Kirchner: "Theoretical Investigation of the Te4Br2 Molecule in Ionic Liquids" Z. Anorg. Allg. Chem. 2017, 643 (1), 41–52. (DOI 10.1002/zaac.201600342 ) ⭳ Bib Uses TRAVIS for RDF .
61	V. A. Koverga, O. M. Korsun, O. N. Kalugin, B. A. Marekha, A. Idrissi: "A New Potential Model for Acetonitrile: Insight into the Local Structure Organization" J. Mol. Liq. 2017, 233, 251–261. (DOI 10.1016/j.molliq.2017.03.025 ) ⭳ Bib Uses TRAVIS for RDF , CDF, MSD.
60	M. Macchiagodena, G. Mancini, M. Pagliai, G. D. Frate, V. Barone: "Fine-Tuning of Atomic Point Charges: Classical Simulations of Pyridine in Different Environments" Chem. Phys. Lett. 2017, 677, 120–126. (DOI 10.1016/j.cplett.2017.04.004 ) ⭳ Bib Uses TRAVIS for RDF , SDF, CDF.
59	G. Cametti, T. Armbruster, J. Hermann, S. Churakov: "Crystal Structure and Phase Transition in Noelbensonite: A Multi-Methodological Study" Phys. Chem. Miner. 2017, 44 (7), 485–496. (DOI 10.1007/s00269-017-0876-3 ) ⭳ Bib Uses TRAVIS for RDF , NI, Spec.
58	A. Korotkevich, D. S. Firaha, A. A. H. Pádua, B. Kirchner: "Ab initio Molecular Dynamics Simulations of SO2 Solvation in Choline Chloride/Glycerol Deep Eutectic Solvent" Fluid Phase Equilib. 2017, 448, 59–68. (DOI 10.1016/j.fluid.2017.03.024 ) ⭳ Bib Uses TRAVIS for RDF , NI.
57	T. P. Pollard, T. L. Beck: "Structure and Polarization near the Li+ Ion in Ethylene and Propylene Carbonates" J. Chem. Phys. 2017, 147 (16), 161710. (DOI 10.1063/1.4992788 ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF.
56	Z. Pouramini, A. Mohebbi, M. H. Kowsari: "Atomistic Insights into the Thermodynamics, Structure, and Dynamics of Ionic Liquid 1-Hexyl-3-methylimidazolium Hexafluorophosphate via Molecular Dynamics Study" J. Mol. Liq. 2017, 246, 39–47. (DOI 10.1016/j.molliq.2017.09.043 ) ⭳ Bib Uses TRAVIS for RDF , NI, SDF.
55	X.-Y. Guo, C. Peschel, T. Watermann, G. Rudorff, D. Sebastiani: "Cluster Formation of Polyphilic Molecules Solvated in a DPPC Bilayer" Polymers 2017, 9 (12), 488. (DOI 10.3390/polym9100488 ) ⭳ Bib Uses TRAVIS for RDF , DProf, MSD.
54	C. Peschel, M. Brehm, D. Sebastiani: "Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7)" Polymers 2017, 9 (12), 445. (DOI 10.3390/polym9090445 ) ⭳ Bib Uses TRAVIS for RDF .
53	J. Noroozi, A. S. Paluch: "Microscopic Structure and Solubility Predictions of Multifunctional Solids in Supercritical Carbon Dioxide: A Molecular Simulation Study" J. Phys. Chem. B 2017, 121 (7), 1660–1674. (DOI 10.1021/acs.jpcb.6b12390 ) ⭳ Bib Uses TRAVIS for RDF , NI, SDF, CDF.
52	O. Hollóczki, A. Berkessel, J. Mars, M. Mezger, A. Wiebe, S. R. Waldvogel, B. Kirchner: "The Catalytic Effect of Fluoroalcohol Mixtures Depends on Domain Formation" ACS Catal. 2017, 7 (3), 1846–1852. (DOI 10.1021/acscatal.6b03090 ) ⭳ Bib Uses TRAVIS for RDF .
51	S. Gehrke, K. Schmitz, O. Hollóczki: "Is Carbene Formation Necessary for Dissolving Cellulose in Ionic Liquids?" J. Phys. Chem. B 2017, 121 (17), 4521–4529. (DOI 10.1021/acs.jpcb.7b00631 ) ⭳ Bib Uses TRAVIS for RDF , Aggr.
50	P. Ray, T. Vogl, A. Balducci, B. Kirchner: "Structural Investigations on Lithium-Doped Protic and Aprotic Ionic Liquids" J. Phys. Chem. B 2017, 121 (20), 5279–5292. (DOI 10.1021/acs.jpcb.7b02636 ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF.
49	D. S. Firaha, A. V. Gibalova, O. Hollóczki: "Basic Phosphonium Ionic Liquids as Wittig Reagents" ACS Omega 2017, 2 (6), 2901–2911. (DOI 10.1021/acsomega.7b00230 ) ⭳ Bib Uses TRAVIS for RDF .
48	A. Mariani, R. Caminiti, F. Ramondo, G. Salvitti, F. Mocci, L. Gontrani: "Inhomogeneity in Ethylammonium Nitrate–Acetonitrile Binary Mixtures: The Highest “low Q Excess” Reported to Date" J. Phys. Chem. Lett. 2017, 8 (15), 3512–3522. (DOI 10.1021/acs.jpclett.7b01244 ) ⭳ Bib Uses TRAVIS for RDF , SDF.
47	H. Khakan, S. Yeganegi: "Molecular Dynamics Simulations of Amide Functionalized Imidazolium Bis(trifluoromethanesulfonyl)imide Dicationic Ionic Liquids" J. Phys. Chem. B 2017, 121 (31), 7455–7463. (DOI 10.1021/acs.jpcb.7b03917 ) ⭳ Bib Uses TRAVIS for RDF , SDF, CDF, MSD.
46	M. Brehm, G. Saddiq, T. Watermann, D. Sebastiani: "Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers" J. Phys. Chem. B 2017, 121 (35), 8311–8321. (DOI 10.1021/acs.jpcb.7b06520 ) ⭳ Bib Uses TRAVIS for RDF , DProf, MSD, Order.
45	D. N. R. Thummuru, B. S. Mallik: "Structure and Dynamics of Hydroxyl-Functionalized Protic Ammonium Carboxylate Ionic Liquids" J. Phys. Chem. A 2017, 121 (42), 8097–8107. (DOI 10.1021/acs.jpca.7b05995 ) ⭳ Bib Uses TRAVIS for RDF , SDF.
44	B. Doherty, X. Zhong, S. Gathiaka, B. Li, O. Acevedo: "Revisiting OPLS Force Field Parameters for Ionic Liquid Simulations" J. Chem. Theory Comput. 2017, 13 (12), 6131–6145. (DOI 10.1021/acs.jctc.7b00520 ) ⭳ Bib Uses TRAVIS for RDF , SDF, CDF, MSD.

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— 2016 —

43	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.
42	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.
41	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.
40	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.
39	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.
38	M. Campetella, E. Bodo, M. Montagna, S. D. Santis, L. Gontrani: "Theoretical Study of Ionic Liquids Based on the Cholinium Cation. Ab initio Simulations of their Condensed Phases" J. Chem. Phys. 2016, 144 (10), 104504. (DOI 10.1063/1.4943197 ) ⭳ Bib Uses TRAVIS for RDF , SFac.
37	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.
36	M. Yamaguchi, A. Ohira: "Ab initio Molecular Dynamics Simulation of Infrared Absorption Spectra of Crystalline Sulfuric Acid Mono- and Tetra-Hydrates" Comput. Theor. Chem. 2016, 1089, 54–58. (DOI 10.1016/j.comptc.2016.05.009 ) ⭳ Bib Uses TRAVIS for RDF , Power, Spec.
35	S. Zahn, B. Kirchner, D. Mollenhauer: "Charge Spreading in Deep Eutectic Solvents" ChemPhysChem 2016, 17 (21), 3354–3358. (DOI 10.1002/cphc.201600348 ) ⭳ Bib Uses TRAVIS for RDF .
34	D. Scuderi, E. Bodo, B. Chiavarino, S. Fornarini, M. E. Crestoni: "Amino Acid Oxidation: A Combined Study of Cysteine Oxo Forms by IRMPD Spectroscopy and Simulations" Chem. Eur. J 2016, 22 (48), 17239–17250. (DOI 10.1002/chem.201603298 ) ⭳ Bib Uses TRAVIS for RDF , Power.
33	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.
32	B. A. Marekha, V. A. Koverga, E. Chesneau, O. N. Kalugin, T. Takamuku, P. Jedlovszky, A. Idrissi: "Local Structure in Terms of Nearest-Neighbor Approach in 1-Butyl-3-methylimidazolium-Based Ionic Liquids: MD Simulations" J. Phys. Chem. B 2016, 120 (22), 5029–5041. (DOI 10.1021/acs.jpcb.6b04066 ) ⭳ Bib Uses TRAVIS for RDF , CDF.
31	P. Ray, S. Dohm, T. Husch, C. Schütter, K. A. Persson, A. Balducci, B. Kirchner, M. Korth: "Insights into Bulk Electrolyte Effects on the Operative Voltage of Electrochemical Double-Layer Capacitors" J. Phys. Chem. C 2016, 120 (23), 12325–12336. (DOI 10.1021/acs.jpcc.6b00891 ) ⭳ Bib Uses TRAVIS for RDF , CDF.
30	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.

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— 2015 —

29	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.
28	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.
27	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.
26	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.
25	O. Russina, M. Macchiagodena, B. Kirchner, A. Mariani, B. Aoun, M. Russina, R. Caminiti, A. Triolo: "Association in Ethylammonium Nitrate–Dimethyl Sulfoxide Mixtures: First Structural and Dynamical Evidences" J. Non-Cryst. Solids 2015, 407, 333–338. (DOI 10.1016/j.jnoncrysol.2014.08.051 ) ⭳ Bib Uses TRAVIS for RDF , CDF, SFac.
24	D. S. Firaha, M. Kavalchuk, B. Kirchner: "SO2 Solvation in the 1-Ethyl-3-methylimidazolium Thiocyanate Ionic Liquid by Incorporation into the Extended Cation–Anion Network" J. Solution Chem. 2015, 44 (3-4), 838–849. (DOI 10.1007/s10953-015-0321-5 ) ⭳ Bib Uses TRAVIS for RDF , Voro, Power.
23	O. Russina, A. Mariani, R. Caminiti, A. Triolo: "Structure of a Binary Mixture of Ethylammonium Nitrate and Methanol" J. Solution Chem. 2015, 44 (3-4), 669–685. (DOI 10.1007/s10953-015-0311-7 ) ⭳ Bib Uses TRAVIS for RDF , CDF.
22	L. M. Varela, T. Méndez-Morales, J. Carrete, V. Gómez-González, B. Docampo-Álvarez, L. J. Gallego, O. Cabeza, O. Russina: "Solvation of Molecular Cosolvents and Inorganic Salts in Ionic Liquids: A Review of Molecular Dynamics Simulations" J. Mol. Liq. 2015, 210, 178–188. (DOI 10.1016/j.molliq.2015.06.036 ) ⭳ Bib Uses TRAVIS for RDF .
21	O. Hollóczki, M. Macchiagodena, H. Weber, M. Thomas, M. Brehm, A. Stark, O. Russina, A. Triolo, B. Kirchner: "Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures" ChemPhysChem 2015, 16 (15), 3325–3333. (DOI 10.1002/cphc.201500473 ) ⭳ Bib Uses TRAVIS for RDF , SFac.
20	M. Brehm, H. Weber, M. Thomas, O. Hollóczki, B. Kirchner: "Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids" ChemPhysChem 2015, 16 (15), 3271–3277. (DOI 10.1002/cphc.201500471 ) ⭳ Bib Uses TRAVIS for RDF , Domain.
19	B. Kirchner, F. Malberg, D. S. Firaha, O. Hollóczki: "Ion Pairing in Ionic Liquids" J. Phys.: Condens. Matter 2015, 27 (46), 463002. (DOI 10.1088/0953-8984/27/46/463002 ) ⭳ Bib Uses TRAVIS for RDF , Aggr, MSD.
18	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.
17	V. Taresco, L. Gontrani, F. Crisante, I. Francolini, A. Martinelli, L. D’Ilario, F. Bordi, A. Piozzi: "Self-Assembly of Catecholic Moiety-Containing Cationic Random Acrylic Copolymers" J. Phys. Chem. B 2015, 119 (26), 8369–8379. (DOI 10.1021/acs.jpcb.5b05022 ) ⭳ Bib Uses TRAVIS for RDF .
16	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.
15	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.

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— 2014 —

14	M. Thomas, M. Brehm, O. Hollóczki, B. Kirchner: "How Can a Carbene be Active in an Ionic Liquid?" Chem. Eur. J 2014, 20 (6), 1622–1629. (DOI 10.1002/chem.201303329 ) ⭳ Bib Uses TRAVIS for RDF , CDF.
13	E. Bodo, S. Mangialardo, F. Capitani, L. Gontrani, F. Leonelli, P. Postorino: "Interaction of a Long Alkyl Chain Protic Ionic Liquid and Water" J. Chem. Phys. 2014, 140 (20), 204503. (DOI 10.1063/1.4876036 ) ⭳ Bib Uses TRAVIS for RDF , SFac.
12	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.
11	O. Hollóczki: "Uranyl(VI) Complexes in and from Imidazolium Acetate Ionic Liquids: Carbenes Versus Acetates?" Inorg. Chem. 2014, 53 (2), 835–846. (DOI 10.1021/ic402921b ) ⭳ Bib Uses TRAVIS for RDF , CDF.
10	D. S. Firaha, B. Kirchner: "CO2 Absorption in the Protic Ionic Liquid Ethylammonium Nitrate" J. Chem. Eng. Data 2014, 59 (10), 3098–3104. (DOI 10.1021/je500166d ) ⭳ Bib Uses TRAVIS for RDF , CDF, Voro.

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— 2013 —

9	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.
8	O. Hollóczki, Z. Kelemen, L. Könczöl, D. Szieberth, L. Nyulászi, A. Stark, B. Kirchner: "Significant Cation Effects in Carbon Dioxide-Ionic Liquid Systems" ChemPhysChem 2013, 14 (2), 315–320. (DOI 10.1002/cphc.201200970 ) ⭳ Bib Uses TRAVIS for RDF , CDF.
7	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.
6	M. Campetella, L. Gontrani, E. Bodo, F. Ceccacci, F. C. Marincola, R. Caminiti: "Conformational Isomerisms and Nano-Aggregation in Substituted Alkylammonium Nitrates Ionic Liquids: An X-Ray and Computational Study of 2-Methoxyethylammonium Nitrate" J. Chem. Phys. 2013, 138 (18), 184506. (DOI 10.1063/1.4803799 ) ⭳ Bib Uses TRAVIS for RDF , NI, SFac.
5	H. Weber, O. Hollóczki, A. S. Pensado, B. Kirchner: "Side Chain Fluorination and Anion Effect on the Structure of 1-Butyl-3-methylimidazolium Ionic Liquids" J. Chem. Phys. 2013, 139 (8), 84502. (DOI 10.1063/1.4818540 ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF.

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— 2012 —

4	M. Brüssel, M. Brehm, A. S. Pensado, F. Malberg, M. Ramzan, A. Stark, B. Kirchner: "On the Ideality of Binary Mixtures of Ionic Liquids" Phys. Chem. Chem. Phys. 2012, 14 (38), 13204. (DOI 10.1039/c2cp41926b ) ⭳ Bib Uses TRAVIS for RDF , NI, CDF, 3D CDF, MSD, Power.
3	M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner: "Proton Transfer and Polarity Changes in Ionic Liquid–Water Mixtures: A Perspective on Hydrogen Bonds from ab initio Molecular Dynamics at the Example of 1-Ethyl-3-methylimidazolium Acetate–Water Mixtures—Part 1" Phys. Chem. Chem. Phys. 2012, 14 (15), 5030. (DOI 10.1039/c2cp23983c ) ⭳ Bib Uses TRAVIS for RDF , CDF.

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— 2011 —

2	P. J. di Dio, M. Brehm, B. Kirchner: "Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs)" J. Chem. Theory Comput. 2011, 7 (10), 3035–3039. (DOI 10.1021/ct2003385 ) ⭳ Bib Uses TRAVIS for RDF .
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.

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— Author List —

Only showing work with “RDFs (g(r), Radial Distribution Functions)” from TRAVIS. Show all citations.

Go to Article List, go to Journal List.

889 different authors contributed to the 358 articles shown above.

Citations ↓ A–Z		Author Name ↓ A–Z
5	(show)	Abbaspour, M.
3	(show)	Abdullin, D.
1	(show)	Abreu, C. R. A.
1	(show)	Abreu, P. E.
4	(show)	Acevedo, O.
2	(show)	Aguilar, N.
1	(show)	Ahmadi, N.
2	(show)	Ahmadi, R.
2	(show)	Agieienko, V.
1	(show)	Ajduković, J.
4	(show)	Akbarzadeh, H.
2	(show)	Alavianmehr, M. M.
2	(show)	Albuquerque, M.
3	(show)	Alcalde, R.
1	(show)	Alenezi, K.
5	(show)	Alizadeh, V.
1	(show)	Algieri, V.
1	(show)	Alomari, N.
1	(show)	Amarante, G. W.
5	(show)	Ambrosetti, M.
1	(show)	Ananikov, V. P.
1	(show)	Anderson, B. B.
1	(show)	Antonov, L.
2	(show)	Aoun, B.
21	(show)	Aparicio, S.
2	(show)	Apostolidou, C.
5	(show)	Appetecchi, G. B.
3	(show)	Aquilanti, G.
1	(show)	Armbruster, T.
1	(show)	Asensio-Delgado, S.
16	(show)	Atilhan, M.
3	(show)	Avila, J.
1	(show)	Ávila, J.
1	(show)	Ayatollahi, S. F.
1	(show)	Baglioni, P.
2	(show)	Bahmanipour, L.
1	(show)	Bahrami, M.
1	(show)	Bai, H.
2	(show)	Baker, G. A.
1	(show)	Bakis, E.
5	(show)	Balducci, A.
1	(show)	Bandyopadhyay, S.
2	(show)	Banerjee, T.
2	(show)	Bara, J. E.
2	(show)	Barbosa, G. D.
1	(show)	Barone, G.
4	(show)	Barone, V.
1	(show)	Barreda, L.
3	(show)	Barros, R.
2	(show)	Bassu, G.
1	(show)	Bastos, L. C.
1	(show)	Batchu, N. K.
1	(show)	BattistaAppetecchi, G.
1	(show)	Baumeier, B.
2	(show)	Beck, T. L.
1	(show)	Belić, J.
1	(show)	Bell, R. G.
1	(show)	Belotti, M.
1	(show)	Benassi, P.
2	(show)	Bencivenni, L.
1	(show)	Benítez, J. J.
4	(show)	Benito, C.
1	(show)	Berkessel, A.
5	(show)	Bernardino, K.
2	(show)	Berthin, R.
1	(show)	Besnard, M.
2	(show)	Bhargava, B. L.
1	(show)	Bhattacharyya, S.
1	(show)	Bhawawet, N.
1	(show)	Bicalho, L.
1	(show)	Bing, X.
1	(show)	Binnemans, K.
1	(show)	Biswal, H. S.
5	(show)	Biswas, A.
1	(show)	Biswas, R.
2	(show)	Biswas, S.
1	(show)	Behm, R. J.
5	(show)	Blasius, J.
1	(show)	Bo, C.
6	(show)	Bodo, E.
4	(show)	Bol, A.
1	(show)	Bonomo, M.
1	(show)	Bordi, F.
1	(show)	Borović, T. T.
1	(show)	Bosco, C. D.
1	(show)	Bourke, T.
1	(show)	Brancato, G.
3	(show)	Brandell, D.
1	(show)	Brant, W. R.
23	(show)	Brehm, M.
2	(show)	Brehm, P.
1	(show)	Briels, W. J.
1	(show)	Brigiano, F. S.
1	(show)	Brüssel, M.
1	(show)	Bruździak, P.
2	(show)	Buchner, R.
1	(show)	Bueno, O. V. M.
1	(show)	Burda, C.
2	(show)	Busato, M.
1	(show)	Busch, S.
1	(show)	Cabaço, M. I.
1	(show)	Cabeza, O.
1	(show)	Calandra, P.
1	(show)	Cametti, G.
6	(show)	Caminiti, R.
5	(show)	Campetella, M.
1	(show)	Cao, X.
2	(show)	Capitani, F.
8	(show)	Cappelli, C.
1	(show)	Cardini, G.
1	(show)	Cardozo, T. M.
1	(show)	Caro, M. N.
1	(show)	Carrete, J.
1	(show)	Carvalho, A. J. P.
1	(show)	Cassone, G.
3	(show)	Castner, E. W.
1	(show)	Ceccacci, F.
1	(show)	Celia-Silva, L. G.
1	(show)	Cerajewski, U.
1	(show)	Četojević-Simin, D. D.
1	(show)	Chaban, V. V.
1	(show)	Chakrabarti, R.
1	(show)	Chandramouli, B.
3	(show)	Chater, P.
1	(show)	Chaumont, A.
1	(show)	Choudhary, H.
1	(show)	Choudhury, A. R.
1	(show)	Chowdhuri, S.
1	(show)	Churakov, S.
1	(show)	Ciampi, S.
1	(show)	Cincotti, A.
1	(show)	Cisneros, G. A.
1	(show)	Chen, D.
2	(show)	Chen, F.
1	(show)	Chen, Q. P.
1	(show)	Chen, Y.
1	(show)	Chen, Z.
1	(show)	Cheng, H.
1	(show)	Chesneau, E.
1	(show)	Chiappe, C.
1	(show)	Chiavarino, B.
1	(show)	Chip Smith, I. I. J.
2	(show)	Clark, R.
1	(show)	Colella, A.
2	(show)	Contreras, R.
2	(show)	Coote, M. L.
3	(show)	Cordeiro, M. N. D. S.
1	(show)	Correia, J. C. G.
1	(show)	Cosby, T.
1	(show)	Costa, L.
3	(show)	Costa, L. T.
1	(show)	Coutinho, J. A. P.
1	(show)	Crestoni, M. E.
1	(show)	Cretu, C.
1	(show)	Crevel, D.
1	(show)	Crisante, F.
1	(show)	Croft, A. K.
1	(show)	Cruz, C.
2	(show)	Cui, P.
1	(show)	Cui, Z.
2	(show)	da Silva, G. C. Q.
2	(show)	Dadmun, M.
1	(show)	Daku, L. M. L.
1	(show)	Dan, L.
1	(show)	Daniele, M.
1	(show)	Danten, Y.
1	(show)	Darwish, N.
1	(show)	Dasari, S.
1	(show)	Daza, M. C.
2	(show)	de Freitas, A. A.
2	(show)	de Leeuw, N. H.
1	(show)	de Oliveira, M. C. K.
1	(show)	de Souza, W. F.
1	(show)	Devi, M.
1	(show)	Dhananjay,
1	(show)	di Dio, P. J.
1	(show)	Diao, K.
1	(show)	Dias, L. G.
1	(show)	Dick, L.
1	(show)	Dhiman, S. B.
1	(show)	Diemant, T.
1	(show)	Docampo-Álvarez, B.
1	(show)	Doerr, M.
1	(show)	Dohm, S.
5	(show)	Doherty, B.
1	(show)	Doherty, B. W.
2	(show)	Dokoohaki, M. H.
1	(show)	Dong, H.
2	(show)	Dong, X.
1	(show)	Dorchies, F.
1	(show)	Dordio, A. V.
2	(show)	Dreßler, C.
1	(show)	Driscoll, D. M.
1	(show)	Drużbicki, K.
1	(show)	Duchet-Rumeau, J.
1	(show)	Dudariev, D.
1	(show)	Dudariev, D. S.
1	(show)	Duignan, T. T.
1	(show)	Duke, R. E.
1	(show)	Dutta, J.
4	(show)	D'Angelo, P.
1	(show)	D’Angelo, P.
1	(show)	D’Ilario, L.
1	(show)	Ebadi, M.
3	(show)	Ebrahimi, S.
1	(show)	Ek, G.
1	(show)	El-Shaikh, M.
1	(show)	Elgabarty, H.
1	(show)	Elgammal, R. A.
1	(show)	Elia, G. A.
6	(show)	Elfgen, R.
1	(show)	Elliott, G. R.
1	(show)	Escobedo-Monge, M. A.
3	(show)	Esser, L.
1	(show)	Esteso, M. A.
1	(show)	Esteves, P. M.
1	(show)	Estrada, F. G. A.
4	(show)	Etinski, M.
1	(show)	Fakhri, Z.
1	(show)	Fan, C.
1	(show)	Fan, M.
1	(show)	Fang, W.
1	(show)	Faria, L. F. O.
1	(show)	Farzi, N.
1	(show)	Fasolato, C.
1	(show)	Fazio, B.
2	(show)	Fleck, N.
1	(show)	Fontaine, O.
1	(show)	Formoso, E.
1	(show)	Fornarini, S.
1	(show)	Fotourechi, F.
1	(show)	Fraenza, C.
1	(show)	Francolini, I.
2	(show)	Frate, G. D.
2	(show)	Fratini, E.
1	(show)	Frediani, L.
1	(show)	Freitas, J. D.
1	(show)	Frömbgen, T.
1	(show)	Fu, J.
3	(show)	Gadžurić, S. B.
1	(show)	Galli, G.
1	(show)	Gallego, L. J.
1	(show)	Gallo, M.
1	(show)	Gao, H.
1	(show)	Gao, J.
1	(show)	Garaga, M. N.
1	(show)	Gärtner, S.
1	(show)	Gathiaka, S.
1	(show)	Gatti, D.
1	(show)	Gaudin, T.
3	(show)	Gladden, J. M.
1	(show)	Gleede, B.
1	(show)	Goel, H.
1	(show)	Goh, C.
1	(show)	Goldman, N.
5	(show)	Goloviznina, K.
5	(show)	Gomes, M. C.
1	(show)	Gómez-González, V.
2	(show)	Gómez, S.
1	(show)	Gong, Z.
15	(show)	Gontrani, L.
1	(show)	Goud, V. V.
1	(show)	Greaves, T. L.
1	(show)	Grimaud, A.
6	(show)	Grimme, S.
1	(show)	Gritcan, I.
2	(show)	Greenbaum, S.
2	(show)	Gregory, K. P.
1	(show)	Groh, M. F.
1	(show)	Gu, Y.
1	(show)	Guazzelli, L.
2	(show)	Guo, Q.
1	(show)	Guo, W.
1	(show)	Guo, X.-Y.
3	(show)	Gurkan, B.
6	(show)	Gutiérrez, A.
1	(show)	Gutmann, M.
1	(show)	Hajari, T.
1	(show)	Halat, P.
2	(show)	Han, J.
3	(show)	Hansen, A.
1	(show)	Hao, X.
1	(show)	Haque, M. A.
1	(show)	Harper, J. B.
1	(show)	Hassan, I.
1	(show)	Hauffman, T.
26	(show)	Hollóczki, O.
1	(show)	Hölzl, C.
2	(show)	Horinek, D.
2	(show)	Horta, B. A. C.
3	(show)	Hosseini, S. M.
1	(show)	Hu, L.
1	(show)	Huang, Z.
2	(show)	Hunt, P. A.
1	(show)	Husch, T.
2	(show)	Hwang, G. S.
8	(show)	Idrissi, A.
1	(show)	Imhof, P.
1	(show)	Irvine, G.
1	(show)	Ivanov, A. S.
2	(show)	Izgorodina, E. I.
1	(show)	Eisenhart, A. E.
1	(show)	Feng, R.
1	(show)	Ferella, F.
1	(show)	Fernandez, E. D.
1	(show)	Fernandez, R.
1	(show)	Ferraro, F.
1	(show)	Ferreira, E. S. C.
2	(show)	Filipe, E. J. M.
1	(show)	Filippov, L. O.
1	(show)	Filippova, I. V.
6	(show)	Firaha, D. S.
1	(show)	Fischer, M.
1	(show)	Ge, Z.
1	(show)	Geller, D.
1	(show)	Geng, C.
1	(show)	Gentili, A.
1	(show)	George, A.
1	(show)	Gerfo, G. L.
2	(show)	Ghaed-Sharaf, T.
1	(show)	Ghahremani, R.
1	(show)	Ghanta, K. P.
4	(show)	Ghatee, M. H.
1	(show)	Ghosh, R.
1	(show)	Gibalova, A. V.
1	(show)	Giles, C.
8	(show)	Giovannini, T.
2	(show)	Giudice, A. D.
1	(show)	He, L.
1	(show)	Henkel, S.
1	(show)	Hercigonja, M.
1	(show)	Hermann, J.
1	(show)	Hermansson, K.
1	(show)	Hernando, P.
2	(show)	Heroux, L.
1	(show)	Hessou, E. P.
1	(show)	Hillmyer, M. A.
1	(show)	Hinderberger, D.
2	(show)	Egidi, F.
1	(show)	Figueiredo, N. M.
10	(show)	Gehrke, S.
1	(show)	Heid, E.
1	(show)	Heitz, M. P.
1	(show)	Fehér, P. P.
1	(show)	Jackson, A. A.
2	(show)	Jafta, C. J.
1	(show)	Janković, N. Ž.
1	(show)	Jansone-Popova, S.
5	(show)	Jedlovszky, P.
1	(show)	Ji, P.
1	(show)	Jiang, D.-E.
1	(show)	Jorabchi, M. N.
1	(show)	Juhasz, A.
1	(show)	Juhász, Á.
1	(show)	Jun, S. P.
1	(show)	Jusys, Z.
1	(show)	Kalb, R. S.
7	(show)	Kalugin, O. N.
4	(show)	Kapoor, U.
1	(show)	Karimi, N.
2	(show)	Kashyap, H. K.
1	(show)	Katana, B.
1	(show)	Kavalchuk, M.
1	(show)	Kearns, F. L.
1	(show)	Keaveney, S. T.
1	(show)	Kelemen, Z.
1	(show)	Kenar, J. A.
1	(show)	Kgagodi, O. W.
1	(show)	Khakan, H.
1	(show)	Khaliullin, R. Z.
2	(show)	Khorrami, F.
1	(show)	Khot, A.
1	(show)	Kim, H. J.
1	(show)	Kinart, Z.
45	(show)	Kirchner, B.
1	(show)	Kirkegaard, M. C.
2	(show)	Keeble, D. S.
2	(show)	Keiderling, U.
2	(show)	Klein, A.
1	(show)	Klein, C.
1	(show)	Klein, M. L.
1	(show)	Kohagen, M.
1	(show)	Kojić, M.
1	(show)	Kokorin, A. I.
1	(show)	Kolesnik, Y. V.
1	(show)	Kolodziej, C.
1	(show)	Könczöl, L.
1	(show)	Konstantinova, E. A.
1	(show)	Korotkevich, A.
1	(show)	Korsun, O. M.
2	(show)	Korth, M.
1	(show)	Kostopoulos, N.
1	(show)	Koverga, V.
7	(show)	Koverga, V. A.
5	(show)	Kowsari, M. H.
2	(show)	Kressler, J.
1	(show)	Kroonblawd, M. P.
1	(show)	Kruse, H.
1	(show)	Krzystyniak, M.
2	(show)	Kuenzel, M.
2	(show)	Kumar, N.
1	(show)	Kundu, A.
1	(show)	Kunze, T.
1	(show)	Kupfer, S.
1	(show)	Lafiosca, P.
1	(show)	Lalik, E.
1	(show)	Lall-Ramnarine, S. I.
2	(show)	Lawson Daku, L. M.
1	(show)	Lebedev, M.
4	(show)	Leonelli, F.
1	(show)	Lepre, L. F.
1	(show)	Leroux, F.
1	(show)	Lewicki, J. P.
1	(show)	Li, B.
1	(show)	Li, C.
1	(show)	Li, H.
1	(show)	Li, J.
1	(show)	Li, K.
1	(show)	Li, N.
1	(show)	Li, X.
1	(show)	Li, Z.
1	(show)	Liang, Z.
1	(show)	Lima, N.
1	(show)	Lima, T. A.
1	(show)	Lindsey, R. K.
4	(show)	Lisio, V. D.
1	(show)	Liu, B.
1	(show)	Liu, L.
1	(show)	Liu, Q.
1	(show)	Liu, S.
1	(show)	Liu, W.
3	(show)	Liu, X.
1	(show)	Liu, Y.
2	(show)	Liu, Z.
1	(show)	Livi, S.
1	(show)	Lee, Y.-Y.
16	(show)	Lo Celso, F.
1	(show)	Löbbicke, R.
2	(show)	Lodeiro, L.
1	(show)	Lodge, T. P.
1	(show)	Logacheva, K. O.
1	(show)	Lombardo, R.
1	(show)	Long, Z.
3	(show)	Lopes, J. N. C.
1	(show)	López-Lemus, J.
3	(show)	Lourenço, T. C.
1	(show)	Lucas, E. F.
1	(show)	Luo, Q.
1	(show)	Lupi, S.
1	(show)	Lützen, A.
1	(show)	Luzar, A.
1	(show)	Lv, G.
1	(show)	Lv, J.
1	(show)	Lyu, X.
1	(show)	Lyulin, A. V.
1	(show)	Ma, J.
1	(show)	Ma, Y.
1	(show)	Ma, Z.
9	(show)	Macchiagodena, M.
6	(show)	Macchieraldo, R.
1	(show)	MacFarlane, D. R.
1	(show)	Maiti, A.
1	(show)	Maity, A.
1	(show)	Maity, N.
1	(show)	Maity, N. C.
1	(show)	Maiuolo, L.
5	(show)	Maginn, E. J.
1	(show)	Maji, D.
6	(show)	Malberg, F.
2	(show)	Maletta, A.
2	(show)	Malik, A.
10	(show)	Mallik, B. S.
5	(show)	Mancini, G.
1	(show)	Mangialardo, S.
1	(show)	Mangiapia, G.
1	(show)	Mannucci, G.
1	(show)	Manuel, P.
4	(show)	Marekha, B. A.
12	(show)	Mariani, A.
1	(show)	Marincola, F. C.
2	(show)	Maritsa, L.
1	(show)	Maroncelli, M.
1	(show)	Marques, H.
2	(show)	Marques, J. M. C.
1	(show)	Mars, J.
3	(show)	Martel, S.
4	(show)	Martinelli, A.
1	(show)	Martins, L. F. G.
1	(show)	Martins, V. L.
1	(show)	Maszota, P.
1	(show)	Mathon, O.
1	(show)	Matthewman, E. L.
1	(show)	Maurya, M.
3	(show)	Mbaiwa, F.
1	(show)	Mckeever-Willis, M.
1	(show)	Melchior, A.
3	(show)	Mele, A.
3	(show)	Méndez-Morales, T.
1	(show)	Meng, L.
2	(show)	Mewes, J.-M.
1	(show)	Mezger, M.
4	(show)	Miannay, F.-A.
1	(show)	Milovanovic, B.
3	(show)	Milovanović, B.
1	(show)	Mirzaee, R.
1	(show)	Miskowiec, A.
1	(show)	Mitev, P. D.
5	(show)	Migliorati, V.
1	(show)	Mocci, F.
4	(show)	Mohan, M.
1	(show)	Mogensen, R.
1	(show)	Moghaddari, M.
1	(show)	Mohebbi, A.
1	(show)	Mollenhauer, D.
1	(show)	Mondal, S.
2	(show)	Montagna, M.
1	(show)	Montes-Campos, H.
1	(show)	Moosavi, F.
3	(show)	Moosavi, M.
1	(show)	Moosavi, S. S.
1	(show)	Moradi, H.
1	(show)	Moradi, K.
2	(show)	Morgado, P.
1	(show)	Moskalenko, I. V.
1	(show)	Mota, J. V. L.
1	(show)	Moulin, J.-F.
1	(show)	Mukherjee, K.
1	(show)	Mullaliu, A.
1	(show)	Müller-Plathe, F.
1	(show)	Müller, A. K.
2	(show)	Muzio, S. D.
1	(show)	Naderi, O.
1	(show)	Naik, P. K.
1	(show)	Naeij, H. R.
1	(show)	Nakai, H.
1	(show)	Namazian, M.
1	(show)	Nanavare, P.
1	(show)	Nardone, M.
1	(show)	Nesterov, P. V.
1	(show)	Nguyen, A. V.
1	(show)	Nguyen, C. V.
1	(show)	Nikpour, A.
1	(show)	Nishimura, Y.
1	(show)	Niedziela, J. L.
1	(show)	Niemöller, H.
1	(show)	Nolan, S. P.
1	(show)	Noroozi, J.
1	(show)	Novikov, A. S.
2	(show)	Nyepetsi, M.
1	(show)	Nyman, M.
1	(show)	Nyulászi, L.
1	(show)	Ohira, A.
1	(show)	Olivi, L.
1	(show)	Oliveira, F. G.
1	(show)	Omidvar, A.
1	(show)	Oquendo, L. E.
2	(show)	Ormazábal-Toledo, R.
1	(show)	Ortuño, M. A.
1	(show)	Ostojić, S. M.
2	(show)	Ottaviani, C.
1	(show)	Oyetunji, O. A.
1	(show)	O'Harra, K. E.
1	(show)	O’Neill, H.
2	(show)	Padua, A.
1	(show)	Pádua, A.
1	(show)	Padua, A. A. H.
6	(show)	Pádua, A. A. H.
1	(show)	Paek, E.
5	(show)	Pagliai, M.
5	(show)	Page, A. J.
2	(show)	Paluch, A. S.
2	(show)	Palumbo, O.
1	(show)	Pan, Z.
1	(show)	Panaget, T.
2	(show)	Panda, D. K.
1	(show)	Pandey, S.
1	(show)	Panić, J. J.
1	(show)	Panuszko, A.
1	(show)	Panzer, M.
3	(show)	Paolone, A.
3	(show)	Papović, S.
1	(show)	Parida, C.
1	(show)	Parker, Q.
3	(show)	Pascarelli, S.
1	(show)	Paschoal, V. H.
6	(show)	Passerini, S.
1	(show)	Paul, S.
1	(show)	Peng, J.
1	(show)	Peng, L.
1	(show)	Peng, M.
1	(show)	Penley, D.
5	(show)	Pensado, A. S.
1	(show)	Perez, J.
1	(show)	Pereira, A. M.
1	(show)	Perli, G.
1	(show)	Perlt, E.
1	(show)	Persson, I.
1	(show)	Persson, K. A.
2	(show)	Peschel, C.
1	(show)	Petkovic, M.
3	(show)	Petković, M.
1	(show)	Petříček, V.
1	(show)	Piçarra, A.
1	(show)	Pingali, S. V.
1	(show)	Piozzi, A.
1	(show)	Philippi, F.
3	(show)	Pietro, M. E. D.
1	(show)	Plechkova, N. V.
2	(show)	Poe, D.
1	(show)	Pollard, T. P.
1	(show)	Polok, K.
1	(show)	Polynski, M. V.
1	(show)	Pomelli, C. S.
2	(show)	Postorino, P.
1	(show)	Pouramini, Z.
1	(show)	Priyadarsini, A.
1	(show)	Procacci, P.
4	(show)	Puglisi, A.
2	(show)	Pulst, M.
2	(show)	Pylaeva, S. A.
1	(show)	Qi, Z.
2	(show)	Qu, Y.
1	(show)	Raabe, G.
1	(show)	Radicke, J.
1	(show)	Raes, M.
1	(show)	Rai, N.
1	(show)	Ramalho, J. P. P.
3	(show)	Ramondo, F.
1	(show)	Ramzan, M.
1	(show)	Ranjbar, S.
7	(show)	Ray, P.
1	(show)	Razmkhah, M.
2	(show)	Reddy, T. D. N.
1	(show)	Remigio, R. D.
1	(show)	Ren, X.
1	(show)	Restrepo, A.
1	(show)	Rezabal, E.
1	(show)	Rezaee, P.
1	(show)	Ribeiro, A. C. F.
7	(show)	Ribeiro, M. C. C.
1	(show)	Riso, R. R.
1	(show)	Ristić, M. M.
1	(show)	Rivero, N.
1	(show)	Reeves, K. G.
1	(show)	Robert, M.
1	(show)	Rodrigo, M. M.
1	(show)	Rodriguez, C.
1	(show)	Rojas-Valencia, N.
1	(show)	Roos, A. H.
2	(show)	Roos, E.
1	(show)	Rossi, B.
1	(show)	Routray, C.
1	(show)	Rozas-Castro, N.
6	(show)	Rozas, S.
1	(show)	Ruck, M.
1	(show)	Rudić, S.
1	(show)	Rudorff, G.
1	(show)	Russina, M.
22	(show)	Russina, O.
1	(show)	Sabahi, Y.
1	(show)	Sabatino, S. J.
1	(show)	Saddiq, G.
2	(show)	Sadeghi, R.
1	(show)	Sadun, C.
1	(show)	Sakhtemanian, L.
7	(show)	Salanne, M.
1	(show)	Sale, K.
3	(show)	Sale, K. L.
3	(show)	Salemi, S.
1	(show)	Salvitti, G.
1	(show)	Samanian, M.
1	(show)	San-Miguel, M. A.
1	(show)	Sánchez-Badillo, J.
1	(show)	Sanchez-Ramirez, N.
1	(show)	Sánchez, P. B.
1	(show)	Sangoro, J.
2	(show)	Santis, S. D.
1	(show)	Santos, J. R. C.
1	(show)	Sapova, M. D.
1	(show)	Sappidi, P.
1	(show)	Sarkar, S.
1	(show)	Sarra, A.
1	(show)	Scaglione, N.
1	(show)	Scarbath-Evers, L. K.
1	(show)	Scarpellini, E.
1	(show)	Schmitz, K.
2	(show)	Schröder, C.
1	(show)	Schütter, C.
1	(show)	Sciubba, F.
1	(show)	Scheiber, H.
3	(show)	Schiemann, O.
1	(show)	Scuderi, D.
11	(show)	Sebastiani, D.
1	(show)	Sel, O.
6	(show)	Serva, A.
1	(show)	Shaabani, F.
4	(show)	Shah, J. K.
1	(show)	Shan, Y.
2	(show)	Shayestehpour, O.
2	(show)	Shokri, S.
1	(show)	Silva, C. V. M.
1	(show)	Silva, G. M. C.
1	(show)	Silva, J. L. F. D.
1	(show)	Silva, K.
1	(show)	Silva, L. A.
1	(show)	Silvester, D. S.
4	(show)	Simmons, B. A.
2	(show)	Simonetti, E.
3	(show)	Singh, S.
1	(show)	Seeber, P.
1	(show)	Segado, M.
1	(show)	Shi, Y.
1	(show)	Shilovskikh, V. V.
2	(show)	Shimizu, K.
1	(show)	Sieland, M.
1	(show)	Siepmann, J. I.
1	(show)	Shields, A. E.
1	(show)	Skoko, S.
1	(show)	Skorb, E. V.
2	(show)	Smarsly, B. M.
1	(show)	Smith, C. J.
1	(show)	Śmiechowski, M.
3	(show)	Smortsova, Y.
2	(show)	Soltanabadi, A.
1	(show)	Song, Y.
1	(show)	Sookhaki, E.
1	(show)	Sorgeloos, D.
3	(show)	Spicher, S.
1	(show)	Spittle, S.
1	(show)	Sponer, J.
1	(show)	Springstead, J.
2	(show)	Squire, H.
1	(show)	Stangret, J.
1	(show)	Stanković, I. M.
5	(show)	Stark, A.
1	(show)	Stasiulewicz, M.
2	(show)	Stettner, T.
1	(show)	Stirling, A.
2	(show)	Stefanovic, R.
1	(show)	Steinrücken, E.
1	(show)	Stowe, H. M.
1	(show)	Su, B.
1	(show)	Su, Y.
2	(show)	Su, Z.
1	(show)	Sun, C.
1	(show)	Sun, L.
1	(show)	Sun, M.
1	(show)	Sun, Q.
1	(show)	Sun, W.
1	(show)	Sundaram, V.
1	(show)	Świątek, A.
1	(show)	Szabadi, A.
1	(show)	Szilágyi, I.
1	(show)	Szieberth, D.
3	(show)	Takamuku, T.
2	(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)	Taresco, V.
1	(show)	Taştan, Ü.
1	(show)	Taubert, A.
1	(show)	Thar, J.
4	(show)	Thomas, M.
1	(show)	Thummuru, D. N. R.
1	(show)	Timralieva, A. A.
1	(show)	Tielens, F.
1	(show)	Tkachev, N. K.
1	(show)	Tofoni, A.
1	(show)	Tolstoy, P. M.
1	(show)	Tomaš, R.
1	(show)	Torabi, S. M.
3	(show)	Torkzadeh, M.
1	(show)	Torresi, R. M.
1	(show)	Tot, A.
2	(show)	Tot, A. S.
1	(show)	Träger, J.
4	(show)	Trenzado, J. L.
2	(show)	Trequattrini, F.
19	(show)	Triolo, A.
1	(show)	Tuckerman, M.
1	(show)	Tuckerman, M. E.
3	(show)	Turner, C. H.
1	(show)	Tyagi, M.
1	(show)	Urtiaga, A.
2	(show)	Valente, A. J. M.
1	(show)	van Ekeren, W. W. A.
2	(show)	Varela, L. M.
3	(show)	Varzi, A.
1	(show)	Veclani, D.
1	(show)	Vekeman, J.
1	(show)	Velarde-Salcedo, M. V.
1	(show)	Velez, C.
2	(show)	Vettori, I.
1	(show)	Viar, M.
1	(show)	Vilela, P. B.
1	(show)	Voepel, P.
1	(show)	Vogl, T.
1	(show)	Vogel, M.
1	(show)	von Domaros, M.
2	(show)	Voroshylova, I. V.
1	(show)	Vraneš, M.
3	(show)	Vraneš, M. B.
2	(show)	Wagle, D. V.
1	(show)	Waite, S. L.
2	(show)	Waldvogel, S. R.
1	(show)	Wang, B.
1	(show)	Wang, F.
1	(show)	Wang, L.
1	(show)	Wang, Q.
1	(show)	Wang, S.
1	(show)	Wang, S.-L.
1	(show)	Wang, X.
3	(show)	Wang, Y.
1	(show)	Wanless, E. J.
1	(show)	Watanabe, M.
2	(show)	Watermann, T.
3	(show)	Webber, G. B.
1	(show)	Weber, C. C.
5	(show)	Weber, H.
1	(show)	Welsh, I. D.
1	(show)	Welton, T.
1	(show)	Windom, Z. W.
1	(show)	Wishart, J. F.
1	(show)	Wei, Q.
1	(show)	Weiß, M.
1	(show)	Wiebe, A.
1	(show)	Wong, B. M.
1	(show)	Woodcock, H. L.
1	(show)	Wu, B.
1	(show)	Wu, G.
1	(show)	Wylie, L.
1	(show)	Xiao, L.
1	(show)	Xiao, M.
2	(show)	Xing, J.
1	(show)	Xu, D.
2	(show)	Xu, L.
1	(show)	Yadav, V. K.
1	(show)	Yalcin, D.
1	(show)	Yamaguchi, M.
1	(show)	Yan, F.
1	(show)	Yan, X.
1	(show)	Yang, F.
1	(show)	Yao, J.
1	(show)	Yi, Q.
1	(show)	Yin, Y.
1	(show)	Yeganegi, S.
1	(show)	Yoon, B.
1	(show)	Yoshida, Y.
1	(show)	Younesi, R.
1	(show)	Yousefi, F.
2	(show)	Yu, G.
1	(show)	Yuan, W.-L.
1	(show)	Yue, K.
2	(show)	Zaby, P.
6	(show)	Zahn, S.
1	(show)	Zakiryanov, D. O.
1	(show)	Zakiryanova, I. D.
1	(show)	Zamora, L.
1	(show)	Zarca, G.
4	(show)	Zarrabeitia, M.
1	(show)	Zawodzinski, T.
2	(show)	Zec, N.
1	(show)	Zhang, F.
1	(show)	Zhang, G.
1	(show)	Zhang, G.-H.
1	(show)	Zhang, H.
1	(show)	Zhang, K.
3	(show)	Zhang, L.
1	(show)	Zhang, T.
6	(show)	Zhang, Y.
1	(show)	Zhao, L.
2	(show)	Zhao, M.
1	(show)	Zhao, P.
1	(show)	Zhao, W.
2	(show)	Zhao, Y.
2	(show)	Zhong, X.
1	(show)	Zhou, M.
2	(show)	Zhou, W.
1	(show)	Zhu, M.
1	(show)	Zhu, Q.
1	(show)	Zhu, Y.
1	(show)	Zheludkevich, M. L.
1	(show)	Zheng, W.
1	(show)	Ziegenbalg, D.
1	(show)	Zmich, N.
4	(show)	Zolghadr, A. R.
1	(show)	Zubeltzu, J.

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The 358 articles shown above were published in 98 different journals.

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60	(show)	J. Mol. Liq.
51	(show)	J. Phys. Chem. B
48	(show)	Phys. Chem. Chem. Phys.
28	(show)	J. Chem. Phys.
12	(show)	ChemPhysChem
8	(show)	Molecules
6	(show)	ACS Omega
6	(show)	ACS Sustainable Chem. Eng.
6	(show)	Ind. Eng. Chem. Res.
5	(show)	Chem. Eur. J
5	(show)	RSC Adv.
4	(show)	J. Chem. Eng. Data
4	(show)	J. Chem. Theory Comput.
3	(show)	Chem. Phys.
3	(show)	Energy Fuels
3	(show)	Fluid Phase Equilib.
3	(show)	Inorg. Chem.
3	(show)	Int. J. Quantum Chem.
3	(show)	J. Am. Chem. Soc.
3	(show)	J. Phys. Chem. A
3	(show)	J. Phys. Chem. Lett.
3	(show)	New J. Chem.
3	(show)	Sci. Rep.
2	(show)	Adv. Energy Mater.
2	(show)	ChemistryOpen
2	(show)	J. Chem. Inf. Model.
2	(show)	J. Mol. Graph. Model.
2	(show)	J. Mol. Model.
2	(show)	J. Phys. Chem. C
2	(show)	J. Solution Chem.
2	(show)	Polymers
2	(show)	Struct. Chem.
2	(show)	Theor. Chem. Acc.
1	(show)	ACS Appl. Energy Mater.
1	(show)	ACS Catal.
1	(show)	ACS Nano
1	(show)	Adv. Mater.
1	(show)	Adv. Theor. Simul.
1	(show)	Angew. Chem.
1	(show)	Angew. Chem. - Int. Ed.
1	(show)	Batter. Supercaps
1	(show)	Beilstein J. Nanotechnol.
1	(show)	C. R. Chim.
1	(show)	Carbohydr. Polym.
1	(show)	Chem. Eng. J.
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1	(show)	Chem. Eng. Sci.
1	(show)	Chem. Eur. J.
1	(show)	Chem. Phys. Lett.
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1	(show)	Chem. Sci.
1	(show)	Chem Sci
1	(show)	ChemSusChem
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1	(show)	Comput. Theor. Chem.
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1	(show)	Energy Storage Materials
1	(show)	Faraday Discuss.
1	(show)	Front. Chem.
1	(show)	Fuel
1	(show)	Green Chem.
1	(show)	Green Chem. Eng.
1	(show)	Int. J. Mol. Sci.
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1	(show)	J. Comput. Chem.
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1	(show)	J. Environ. Chem. Eng.
1	(show)	J. Hazard. Mater.
1	(show)	J. Mater. Chem.A
1	(show)	J. Mol. Struct.
1	(show)	J. Non-Cryst. Solids
1	(show)	J. Org. Chem.
1	(show)	J. Phys.: Condens. Matter
1	(show)	J. Theor. Comput. Chem.
1	(show)	Journal of Ionic Liquids
1	(show)	Langmuir
1	(show)	Macromol. Theory Simul.
1	(show)	Mater. Today Commun.
1	(show)	Miner. Eng.
1	(show)	Mol. Simul.
1	(show)	Nanomaterials
1	(show)	Nat. Commun.
1	(show)	Phys. Chem. Miner.
1	(show)	Proc. Natl. Acad. Sci.
1	(show)	React. Chem. Eng.
1	(show)	Sci. Data
1	(show)	Small
1	(show)	Soft Matter
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