Featured Publications

Paper on MLatom
Paper on MLatom

P. O. Dral, MLatom: A Program Package for Quantum Chemical Research Assisted by Machine Learning. J. Comput. Chem. 2019, Early View. DOI: 10.1002/jcc.26004.

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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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