Vitaly Chaban

Vitaly V. Chaban is a world-renowned chemist specializing in physical chemistry and in silico molecular design. He has authored approximately two hundred publications, including several monographs and textbooks. His research utilizes mathematical tools to explore various phenomena in complex chemical systems and interpret laboratory experiments. Dr. Chaban employs a range of computational methods, including ab initio calculations, semiempirical calculations, classical and reactive molecular dynamics simulations, potential energy surface navigation, and non-adiabatic molecular dynamics, often combining these techniques to address real-world problems in physics, chemistry, and occasionally molecular biology. He is dedicated to developing ad hoc methods for describing novel and complex molecular systems, enhancing phase space sampling, efficiently predicting physical and chemical properties, reparameterizing existing Hamiltonian models, and guiding task-specific materials design.

Prof. Chaban leads a research group focused on chemical and physicomathematical sciences. The group employs semiempirical Hamiltonians to simulate processes such as carbon dioxide capture (physisorption and chemisorption), room-temperature ionic liquids, electrostatic screening in condensed phases, many-component non-uniform systems, and unique organic structures. Their primary research endeavors aim to elucidate the structure and thermodynamics of diverse forms of matter, with the goal of generating insights that have practical applications.

Contact Prof. Chaban: [email protected]

Publications by Dr. Chaban: https://scholar.google.com/citations?user=gT8ec74AAAAJ&hl=en