Ab initio molecular dynamics approach to tunneling splitting in polyatomic molecules. - Yusuke Ootani; Tetsuya Taketsugu (J. Comput. Chem., 2012)

Theoretical investigation of enantioselectivity of cage-like supramolecular assembly: The insights into the shape complementarity and host-guest interaction. - Yusuke Ootani; Yoshinobu Akinaga; Takahito Nakajima (J. Comput. Chem., 2015)

Trajectory on-the-fly molecular dynamics approach to tunneling splitting in the electronic excited state: A case of tropolone. - Yusuke Ootani; Aya Satoh; Yu Harabuchi; Tetsuya Taketsugu (J. Comput. Chem., 2020)