183 citations · 557 across the 61 of their papers we have counts for
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Competitive Solvation of the Imidazolium Cation by Water and Methanol
Vitaly Chaban
Imidazolium-based ionic liquids are widely used in conjunction with molecular liquids for various applications. Solvation, miscibility and similar properties are of fundamental imp…
Global Minimum Search via Annealing. Nanoscale Gold Clusters
Nadezhda A. Andreeva, Vitaly V. Chaban
Global minimum potential energy state can be very challenging to locate in a relatively large atomistic system. Our present work investigates this problem using an example of gold…
Ionic Clusters vs. Shear Viscosity in Aqueous Amino Acid Ionic Liquids
Vitaly V. Chaban, Eudes Eterno Fileti
Aqueous solutions of amino acid ionic liquids (AAILs) are of high importance for applications in protein synthesis and solubilization, enzymatic reactions, templates for synthetic…
The Band Gap of Graphene Is Efficiently Tuned by Monovalent Ions
Guilherme Colherinhas, Eudes Eterno Fileti, Vitaly V. Chaban
Following recently published study of Prezhdo and coworkers (JPC Letters, 2014, 5, 4129-4133), we report a systematic investigation of how monovalent and divalent ions influence va…
Systematic Refinement of Canongia Lopes-Padua Force Field for Pyrrolidinium-Based Ionic Liquids
Vitaly Chaban, Julia Voroshylova
Reliable force field (FF) is a central issue in successful prediction of physical chemical properties via computer simulations. Together with the original CL-P parameters, our forc…
Aqueous Solutions of Amino Acid Based Ionic Liquids. Dispersion and Structure
Vitaly V. Chaban, Eudes Eterno Fileti
New ionic liquids (ILs) are continuously introduced involving an increasing number of organic and inorganic ions. Amino acid based ILs (AAILs) represent a specific interest due to…