Letter from the Editors. - Charles L. Brooks III; Gernot Frenking; Shigeyoshi Sakaki (J. Comput. Chem., 2007)

Editors' note. - Gernot Frenking; Charles L. Brooks III; Shigeyoshi Sakaki (J. Comput. Chem., 2009)

Two-step evaluation of binding energy and potential energy surface of van der Waals complexes. - Milind M. Deshmukh; Shigeyoshi Sakaki (J. Comput. Chem., 2012)

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

NMR shielding constants of CuX, AgX, and AuX (X = F, Cl, Br, and I) investigated by density functional theory based on the douglas-kroll-hess hamiltonian. - Terutaka Yoshizawa; Shigeyoshi Sakaki (J. Comput. Chem., 2013)

SN1-SN2 and SN2-SN3 mechanistic changes revealed by transition states of the hydrolyses of benzyl chlorides and benzenesulfonyl chlorides. - Shinichi Yamabe; Guixiang Zeng; Wei Guan 003; Shigeyoshi Sakaki (J. Comput. Chem., 2014)

A DFT study on proton transfers in hydrolysis reactions of phosphate dianion and sulfate monoanion. - Shinichi Yamabe; Guixiang Zeng; Wei Guan 003; Shigeyoshi Sakaki (J. Comput. Chem., 2014)

Photo absorption of p-coumaric acid in aqueous solution: RISM-SCF-SEDD theory approach. - Kenji Hirano; Hiroshi Nakano; Yoshihide Nakao; Hirofumi Sato; Shigeyoshi Sakaki (J. Comput. Chem., 2017)

Development of dissociative force field for all-atomistic molecular dynamics calculation of fracture of polymers. - Kazushi Fujimoto; Rajadeep Singh Payal; Tomonori Hattori; Wataru Shinoda; Masayuki Nakagaki; Shigeyoshi Sakaki; Susumu Okazaki (J. Comput. Chem., 2019)

Theoretical prediction of Ni(I)-catalyst for hydrosilylation of pyridine and quinoline. - Vijay Singh; Shigeyoshi Sakaki; Milind M. Deshmukh (J. Comput. Chem., 2019)

Electronic processes in NO dimerization on Ag and Cu clusters: DFT and MRMP2 studies. - Nozomi Takagi; Masayuki Nakagaki; Kazuya Ishimura; Ryoichi Fukuda; Masahiro Ehara; Shigeyoshi Sakaki (J. Comput. Chem., 2019)