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)

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)

Calculations of frequency-dependent molecular magnetizabilities with quasi-relativistic time-dependent generalized unrestricted Hartree-Fock method. - Terutaka Yoshizawa; Masahiko Hada (J. Comput. Chem., 2007)

Relativistic and electron-correlation effects on magnetizabilities investigated by the Douglas-Kroll-Hess method and the second-order Møller-Plesset perturbation theory. - Terutaka Yoshizawa; Masahiko Hada (J. Comput. Chem., 2009)

Quantum-chemical analyses of aromaticity, UV spectra, and NMR chemical shifts in plumbacyclopentadienylidenes stabilized by Lewis bases. - Toshiaki Kawamura; Minori Abe; Masaichi Saito; Masahiko Hada (J. Comput. Chem., 2014)

An ab initio study of nuclear volume effects for isotope fractionations using two-component relativistic methods. - Keisuke Nemoto; Minori Abe; Junji Seino; Masahiko Hada (J. Comput. Chem., 2015)

Substitution effects on olefin epoxidation catalyzed by Oxoiron(IV) porphyrin π-cation radical complexes: A dft study. - Zhifeng Ma; Kasumi Ukaji; Naoki Nakatani; Hiroshi Fujii; Masahiko Hada (J. Comput. Chem., 2019)

Can large active-space CASSCF calculation make sense to the reaction analysis of iron complex? A benchmark study of methane oxidation reaction by FeO+. - Naoki Nakatani; Masahiko Hada (J. Comput. Chem., 2019)

Surface-enhanced Raman scattering of M2 -pyrazine-M2 (M = Cu, Ag, Au): Analysis by natural perturbation orbitals and density functional theory functional dependence. - Masaya Miyamoto; Masahiko Hada (J. Comput. Chem., 2020)

Insights into the electronic structure and mechanism of norcarane hydroxylation by OxoMn(V) porphyrin complexes: A density functional theory study. - Zhifeng Ma; Naoki Nakatani; Masahiko Hada (J. Comput. Chem., 2021)