Reduction of OH vibrational frequencies in amino acids by positron attachment. - Yutaro Sugiura; Kento Suzuki; Toshiyuki Takayanagi; Yukiumi Kita; Masanori Tachikawa (J. Comput. Chem., 2018)

Automated reaction path searches for spin-forbidden reactions. - Toshiyuki Takayanagi; Taiki Nakatomi (J. Comput. Chem., 2018)

On the ion-pair dissociation mechanisms in the small NaCl·(H2O)6 cluster: A perspective from reaction path search calculations. - Toshiyuki Takayanagi; Taiki Nakatomi; Yoshiteru Yonetani (J. Comput. Chem., 2018)

Spin-inversion mechanisms in O2 binding to a model heme complex revisited by density function theory calculations. - Kohei Saito; Yuya Watabe; Takashi Fujihara; Toshiyuki Takayanagi; Jun-Ya Hasegawa (J. Comput. Chem., 2020)

Cover Image. - Kohei Saito; Yuya Watabe; Takaaki Miyazaki; Toshiyuki Takayanagi; Jun-Ya Hasegawa (J. Comput. Chem., 2020)

Spin-inversion mechanisms in O2 binding to a model heme compound: A perspective from nonadiabatic wave packet calculations. - Kohei Saito; Yuya Watabe; Takaaki Miyazaki; Toshiyuki Takayanagi; Jun-Ya Hasegawa (J. Comput. Chem., 2020)

Positron-electron correlation-polarization potential model for positron binding in polyatomic molecules. - Yutaro Sugiura; Haruya Suzuki; Takuma Otomo; Takaaki Miyazaki; Toshiyuki Takayanagi; Masanori Tachikawa (J. Comput. Chem., 2020)

Temperature effects on the branching dynamics in the model ambimodal (6 + 4)/(4 + 2) intramolecular cycloaddition reaction. - Tatsuhiro Murakami; Daiki Hayashi; Yuya Kikuma; Keita Yamaki; Toshiyuki Takayanagi (J. Comput. Chem., 2024)