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2020 – today
- 2021
[j11]Zhifeng Ma
, Naoki Nakatani, Masahiko Hada:
Insights into the electronic structure and mechanism of norcarane hydroxylation by OxoMn(V) porphyrin complexes: A density functional theory study. J. Comput. Chem. 42(27): 1920-1928 (2021)- 2020
- [j10]Masaya Miyamoto, Masahiko Hada:
Surface-enhanced Raman scattering of M2 -pyrazine-M2 (M = Cu, Ag, Au): Analysis by natural perturbation orbitals and density functional theory functional dependence. J. Comput. Chem. 41(17): 1628-1637 (2020)
2010 – 2019
- 2019
- [j9]Naoki Nakatani, Masahiko Hada:
Can large active-space CASSCF calculation make sense to the reaction analysis of iron complex? A benchmark study of methane oxidation reaction by FeO+. J. Comput. Chem. 40(2): 414-420 (2019) - [j8]Zhifeng Ma, Kasumi Ukaji, Naoki Nakatani, Hiroshi Fujii, Masahiko Hada:
Substitution effects on olefin epoxidation catalyzed by Oxoiron(IV) porphyrin π-cation radical complexes: A dft study. J. Comput. Chem. 40(19): 1780-1788 (2019) - 2015
- [j7]Keisuke Nemoto, Minori Abe, Junji Seino, Masahiko Hada:
An ab initio study of nuclear volume effects for isotope fractionations using two-component relativistic methods. J. Comput. Chem. 36(11): 816-820 (2015) - 2014
- [j6]Toshiaki Kawamura, Minori Abe, Masaichi Saito, Masahiko Hada:
Quantum-chemical analyses of aromaticity, UV spectra, and NMR chemical shifts in plumbacyclopentadienylidenes stabilized by Lewis bases. J. Comput. Chem. 35(11): 847-853 (2014)
2000 – 2009
- 2009
- [j5]Terutaka Yoshizawa, Masahiko Hada:
Relativistic and electron-correlation effects on magnetizabilities investigated by the Douglas-Kroll-Hess method and the second-order Møller-Plesset perturbation theory. J. Comput. Chem. 30(15): 2550-2566 (2009) - 2007
- [j4]Terutaka Yoshizawa, Masahiko Hada:
Calculations of frequency-dependent molecular magnetizabilities with quasi-relativistic time-dependent generalized unrestricted Hartree-Fock method. J. Comput. Chem. 28(4): 740-747 (2007) - [j3]Yasushi Honda, Atsushi Kurihara, Masahiko Hada, Hiroshi Nakatsuji:
Excitation and circular dichroism spectra of (-)-(3aS, 7aS)-2-chalcogena-trans-hydrindans(Ch = S, Se, Te): SAC and SAC-CI calculations. J. Comput. Chem. 29(4): 612-621 (2007) - 2001
- [j2]Shuhei Fukawa, Masahiko Hada, Ryoichi Fukuda, Shinji Tanaka, Hiroshi Nakatsuji:
Relativistic effects and the halogen dependencies in the 13C chemical shifts of CH4-nIn, CH4-nBrn, CCl4-nIn, and CBr4-nIn (n=0-4). J. Comput. Chem. 22(5): 528-536 (2001) - [j1]Masahiko Hada, Jian Wan, Ryoichi Fukuda, Hiroshi Nakatsuji:
Quasirelativistic study of 125Te nuclear magnetic shielding constants and chemical shifts. J. Comput. Chem. 22(13): 1502-1508 (2001)
Coauthor Index
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