Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital method. - Hiroya Nakata; Dmitri G. Fedorov (J. Comput. Chem., 2018)

Development of a new parameter optimization scheme for a reactive force field based on a machine learning approach. - Hiroya Nakata; Shandan Bai (J. Comput. Chem., 2019)