219 citations · 658 across the 28 of their papers we have counts for
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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…
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…
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…