Dr. Pavlo O. Dral
Computer Chemistry
Dr. Pavlo O. Dral
Computer Chemistry
I am a theoretical and computational chemist in Max-Planck-Institut für Kohlenforschung in Germany. My work is focused on developing machine learning and semiempirical quantum chemical methods for atomistic simulations. I also apply various quantum chemical methods to solving interesting physicochemical problems.
We comprehensively analyzed the validity of the NDDO (neglect of diatomic differential overlap) approximation, which forms the basis for most modern semiempirical quantum chemical methods.
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Machine learning paves the way for massive simulations of nonadiabatic excited-state molecular dynamics.
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A series of the substituted two-electron acceptors with a dicyanomethylene-bridged acridophosphine scaffold has been prepared and compared with the nitrogen-containing counterpart using various spectroscopic, electrochemical and theoretical methods.
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