Consistent scheme for computing standard hydrogen electrode and redox potentials. - Toru Matsui; Yasutaka Kitagawa; Mitsutaka Okumura; Yasuteru Shigeta; Shigeyoshi Sakaki (J. Comput. Chem., 2013)

Automated Search of Minimum Free-Energy Path by Umbrella Integration. - Yuki Mitsuta; Shusuke Yamanaka; Takashi Kawakami; Mitsutaka Okumura (J. Comput. Chem., 2018)

Theoretical study of correlations between the coordination structures and catalytic activities in polymer-stabilized au nanocluster catalysts. - Yoshinori Ato; Akihide Hayashi; Hiroaki Koga; Kohei Tada; Takashi Kawakami; Shusuke Yamanaka; Mitsutaka Okumura (J. Comput. Chem., 2019)

UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2O2(NHCHCO2)4: Scope and applicability of Heisenberg model. - Takashi Kawakami; Koichi Miyagawa; Sandeep Sharma; Toru Saito; Mitsuo Shoji; Satoru Yamada; Shusuke Yamanaka; Mitsutaka Okumura; Takahito Nakajima; Kizashi Yamaguchi (J. Comput. Chem., 2019)