Featured Publications

Chapter on Machine Learning in Quantum Chemistry in a Tutorial Way
Chapter on Machine Learning in Quantum Chemistry in a Tutorial Way

Pavlo O. Dral, Quantum Chemistry Assisted by Machine Learning. In Advances in Quantum ChemistryChemical Physics and Quantum Chemistry, Volume 81, 1st ed.; Kenneth Ruud, Erkki J. Brändas, Eds. Academic Press: 2020; Vol. 81.

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Machine Learning Accelerates Excited-State Dynamics
Machine Learning Accelerates Excited-State Dynamics

P. O. Dral, M. Barbatti, W. Thiel, Nonadiabatic Excited-State Dynamics with Machine Learning. J. Phys. Chem. Lett. 2018, 9, 5660–5663.

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Machine Learning of Semiempirical Parameters
Machine Learning of Semiempirical Parameters
P. O. Dral, O. A. von Lilienfeld, W. Thiel, Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations. J. Chem. Theory Comput. 2015, 11, 2120–2125.

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