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 have introduced two new NDDO-based semiempirical quantum-chemical methods ODM2 and ODM3, which are more consistent and accurate than other existing methods of this type.
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MLatom 1.0 release of my package for atomistic simulations with machine learning is now available.
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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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