Masahiko Hada - researchr alias

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Viewing Publication 1 - 11 from 11

2021

Insights into the electronic structure and mechanism of norcarane hydroxylation by OxoMn(V) porphyrin complexes: A density functional theory studyZhifeng Ma, Naoki Nakatani, Masahiko Hada. jcc, 42(27):1920-1928, 2021. [doi]

2020

Surface-enhanced Raman scattering of M2 -pyrazine-M2 (M = Cu, Ag, Au): Analysis by natural perturbation orbitals and density functional theory functional dependenceMasaya Miyamoto, Masahiko Hada. jcc, 41(17):1628-1637, 2020. [doi]

2019

Substitution effects on olefin epoxidation catalyzed by Oxoiron(IV) porphyrin π-cation radical complexes: A dft studyZhifeng Ma, Kasumi Ukaji, Naoki Nakatani, Hiroshi Fujii, Masahiko Hada. jcc, 40(19):1780-1788, 2019. [doi]

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. jcc, 40(2):414-420, 2019. [doi]

2015

ab initio study of nuclear volume effects for isotope fractionations using two-component relativistic methodsKeisuke Nemoto, Minori Abe, Junji Seino, Masahiko Hada. jcc, 36(11):816-820, 2015. [doi]

2014

Quantum-chemical analyses of aromaticity, UV spectra, and NMR chemical shifts in plumbacyclopentadienylidenes stabilized by Lewis basesToshiaki Kawamura, Minori Abe, Masaichi Saito, Masahiko Hada. jcc, 35(11):847-853, 2014. [doi]

2009

Relativistic and electron-correlation effects on magnetizabilities investigated by the Douglas-Kroll-Hess method and the second-order MÃ¸ller-Plesset perturbation theoryTerutaka Yoshizawa, Masahiko Hada. jcc, 30(15):2550-2566, 2009. [doi]

2007

Excitation and circular dichroism spectra of (-)-(3a::::S::::, 7a::::S::::)-2-chalcogena-::::trans::::-hydrindans(Ch = S, Se, Te): SAC and SAC-CI calculationsYasushi Honda, Atsushi Kurihara, Masahiko Hada, Hiroshi Nakatsuji. jcc, 29(4):612-621, 2007. [doi]

Calculations of frequency-dependent molecular magnetizabilities with quasi-relativistic time-dependent generalized unrestricted Hartree-Fock methodTerutaka Yoshizawa, Masahiko Hada. jcc, 28(4):740-747, 2007. [doi]

2001

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. jcc, 22(5):528-536, 2001. [doi]

Quasirelativistic study of 125Te nuclear magnetic shielding constants and chemical shiftsMasahiko Hada, Jian Wan, Ryoichi Fukuda, Hiroshi Nakatsuji. jcc, 22(13):1502-1508, 2001. [doi]

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