Dr. Pavlo Dral
Computer Chemistry
Dr. Pavlo Dral
Computer Chemistry
Associate Professor at Xiamen University
Research focus is on developing machine learning and semiempirical quantum chemical methods.
Our group also applies 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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