Yuu Ishii, Kazuaki Kuwahata, Tomomi Shimazaki, Masanori Tachikawa. Theoretical analysis of H/D isotope effect in K3H(SO4)2 and its influence on phase transition temperature. Physical Chemistry Chemical Physics. 2026
Nuttapon Yodsin, Taro Udagawa, Rathawat Daengngern, Siriporn Jungsutthiwong, Masanori Tachikawa. Unraveling H2 dissociation in CO2 hydrogenation on frustrated Lewis pair-functionalized UiO-67: DFT and nuclear quantum effects. International Journal of Hydrogen Energy. 2025
Emi Kino, Makito Takagi, Masanori Tachikawa, Koichi Yamashita, Tomomi Shimazaki. Theoretical study of Lewis base passivation of p-type surface defects in I-Br mixed-halide tin perovskites. The Journal of Chemical Physics. 2025
Miu Ashiba, Daisuke Yoshida, Yukiumi Kita, Tomomi Shimazaki, Toshiyuki Takayanagi, Masanori Tachikawa. Effects of Halogenations and Conformational Isomers on Positron Binding in Halogenated Hydrocarbons. Journal of Computational Chemistry. 2025
Hikaru Tanaka, Kazuaki Kuwahata, Masanori Tachikawa, Taro Udagawa. Nuclear quantum and H/D isotope effects on hydrogen-bond symmetrization in lithium hydroxide crystals at high pressure. The Journal of Chemical Physics. 2025