Relativistic effects and the halogen dependencies in the 13C chemical shifts of CH4-nIn, CH4-nBrn, CCl4-nIn, and CBr4-nIn (n=0-4). - Shuhei Fukawa; Masahiko Hada; Ryoichi Fukuda; Shinji Tanaka; Hiroshi Nakatsuji (J. Comput. Chem., 2001)

Quasirelativistic study of 125Te nuclear magnetic shielding constants and chemical shifts. - Masahiko Hada; Jian Wan; Ryoichi Fukuda; Hiroshi Nakatsuji (J. Comput. Chem., 2001)

Roles of proteins in the electron transfer in the photosynthetic reaction center of Rhodopseudomonas viridis: bacteriopheophytin to ubiquinone. - Hiroyuki Ito; Hiroshi Nakatsuji (J. Comput. Chem., 2001)

Electron transfer in the c-type cytochrome subunit of the photosynthetic reaction center of Rhodopseudomonas viridis: ab initio theoretical study. - Yuhki Ohtsuka; Kazufumi Ohkawa; Hiroshi Nakatsuji (J. Comput. Chem., 2001)

Electronic excitations of the green fluorescent protein chromophore in its protonation states: SAC/SAC-CI study. - Abhijit K. Das; Jun-Ya Hasegawa; Tomoo Miyahara; Masahiro Ehara; Hiroshi Nakatsuji (J. Comput. Chem., 2003)

On the reversible O2 binding of the Fe-porphyrin complex. - Hiroyuki Nakashima; Jun-Ya Hasegawa; Hiroshi Nakatsuji (J. Comput. Chem., 2006)

On the O2 binding of Fe-porphyrin, Fe-porphycene, and Fe-corrphycene complexes. - Hiroyuki Nakashima; Jun-Ya Hasegawa; Hiroshi Nakatsuji (J. Comput. Chem., 2006)

Excited states of GFP chromophore and active site studied by the SAC-CI method: Effect of protein-environment and mutations. - Jun-Ya Hasegawa; Kazuhiro Fujimoto; Ben Swerts; Tomoo Miyahara; Hiroshi Nakatsuji (J. Comput. Chem., 2007)

Excitation and circular dichroism spectra of (-)-(3aS, 7aS)-2-chalcogena-trans-hydrindans(Ch = S, Se, Te): SAC and SAC-CI calculations. - Yasushi Honda; Atsushi Kurihara; Masahiko Hada; Hiroshi Nakatsuji (J. Comput. Chem., 2007)

A multicore QM/MM approach for the geometry optimization of chromophore aggregate in protein. - Yasuomi Kiyota; Jun-Ya Hasegawa; Kazuhiro Fujimoto; Ben Swerts; Hiroshi Nakatsuji (J. Comput. Chem., 2009)

Electronic excited states of macrocyclic compounds: direct SAC-CI study. - Ryoichi Fukuda; Masahiro Ehara; Hiroshi Nakatsuji (ICCS, 2011)

Abstract: Solving the Schrödinger and Dirac Equations of Atoms and Molecules with Massively Parallel Computer. - Hiroyuki Nakashima; Atsushi Ishikawa; Yusaku I. Kurokawa; Hiroshi Nakatsuji (SC Companion, 2012)

Poster: Solving the Schrödinger and Dirac Equations of Atoms and Molecules with Massively Parallel Computer. - Hiroyuki Nakashima; Atsushi Ishikawa; Yusaku I. Kurokawa; Hiroshi Nakatsuji (SC Companion, 2012)

XPS of oxygen atoms on Ag(111) and Ag(110) surfaces: Accurate study with SAC/SAC-CI combined with dipped adcluster model. - Atsushi Ishikawa; Hiroshi Nakatsuji (J. Comput. Chem., 2013)

Photoelectron spectrum of NO2-: SAC-CI gradient study of vibrational-rotational structures. - Tomoo Miyahara; Hiroshi Nakatsuji (J. Comput. Chem., 2019)