183 citations · 557 across the 61 of their papers we have counts for
15 papers · 2 filters
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…
Annealing Relaxation of Ultrasmall Gold Nanostructures
Vitaly Chaban
Except serving as an excellent gift on proper occasions, gold finds applications in life sciences, particularly in diagnostics and therapeutics. These applications were made possib…
Computationally Efficient Prediction of Area per Lipid
Vitaly Chaban
Area per lipid (APL) is an important property of biological and artificial membranes. Newly constructed bilayers are characterized by their APL and newly elaborated force fields mu…
The Thiocyanate Anion is a Primary Driver of Carbon Dioxide Capture by Ionic Liquids
Vitaly Chaban
Carbon dioxide, CO2, capture by room-temperature ionic liquids (RTILs) is a vivid research area featuring both accomplishments and frustrations. This work employs the PM7-MD method…
Polarization versus Temperature in Pyridinium Ionic Liquids
Vitaly V. Chaban, Oleg V. Prezhdo
Electronic polarization and charge transfer effects play a crucial role in thermodynamic, structural and transport properties of room-temperature ionic liquids (RTILs). These non-a…
Competitive Solvation of (Bis)(trifluoromethanesulfonyl)imide Anion by Acetonitrile and Water
Vitaly Chaban
Competitive solvation of an ion by two or more solvents is one of the key phenomena determining the identity of our world. Solvation in polar solvents frequently originates from no…
Exploding Nitromethane in silico, in real time
Eudes Eterno Fileti, Vitaly V. Chaban, Oleg V. Prezhdo
Nitromethane (NM) is widely applied in chemical technology as a solvent for extraction, cleaning and chemical synthesis. NM was considered safe for a long time, until a railroad ta…
The Atomistic Force Field for Pyridinium-Based Ionic Liquids: Reliable Transport Properties
Iuliia V. Voroshylova, Vitaly V. Chaban
Reliable force field (FF) is a central issue in successful prediction of physical chemical properties via computer simulations.
Reactive Molecular Dynamics Simulation of a Buckybomb
Vitaly V. Chaban, Eudes Eterno Fileti, Oleg V. Prezhdo
Abstract. Energetic materials, such as explosives, propellants and pyrotechnics, are widely used in civilian and military applications. Nanoscale explosives represent a special gro…
Nanoscale Carbon Greatly Enhances Mobility of a Highly Viscous Ionic Liquid
Vitaly Chaban, Oleg Prezhdo
Ability to encapsulate molecules is one of the outstanding features of nanotubes. The encapsulation alters physical and chemical properties of both nanotubes and guest species. The…
The Scaled-Charge Additive Force Field for Amino Acid Based Ionic Liquids
Eudes Eterno Fileti, Vitaly V. Chaban
Abstract. Ionic liquids (ILs) constitute an emerging field of research. New ILs are continuously introduced involving more and more organic and inorganic ions. Amino acid based ILs…