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Journal of the American Chemical Society
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January 15, 2004
Quantum-chemical calculations for paramagnetic 13C NMR chemical shifts of iron-bound cyanide ions of iron porphyrins in ground and low-lying excited states containing ferric (dxy)2(dxz,yz)3 and (dxy)1(dxz,yz)4 configurations
Masahiko Hada
Journal of Computational Chemistry
|
October 24, 2018
Can large active-space CASSCF calculation make sense to the reaction analysis of iron complex? A benchmark study of methane oxidation reaction by FeO<sup></sup>
Naoki Nakatani, Masahiko Hada
Journal of Computational Chemistry
|
April 18, 2009
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
The Journal of Chemical Physics
|
May 13, 2010
Magnetic shielding constants calculated by the infinite-order Douglas-Kroll-Hess method with electron-electron relativistic corrections
Junji Seino, Masahiko Hada
Journal of Computational Chemistry
|
January 18, 2007
Calculations of frequency-dependent molecular magnetizabilities with quasi-relativistic time-dependent generalized unrestricted Hartree-Fock method
Terutaka Yoshizawa, Masahiko Hada
The Journal of Chemical Physics
|
October 23, 2017
Calculations of nuclear magnetic shielding constants based on the exact two-component relativistic method
Terutaka Yoshizawa, Masahiko Hada
Journal of Computational Chemistry
|
April 10, 2020
Surface-enhanced Raman scattering of M<sub>2</sub> -pyrazine-M<sub>2</sub> (M = Cu, Ag, Au): Analysis by natural perturbation orbitals and density functional theory functional dependence
Masaya Miyamoto, Masahiko Hada
The Journal of Physical Chemistry. A
|
July 16, 2021
Density Functional Study on Compounds to Accelerate the Electron Capture Decay of <sup>7</sup>Be
Akira Yoshida, Minori Abe, Masahiko Hada
Physical Chemistry Chemical Physics : PCCP
|
May 14, 2016
Design of spin-forbidden transitions for polypyridyl metal complexes by time-dependent density functional theory including spin-orbit interaction
Shohei Kanno, Yutaka Imamura, Masahiko Hada
Inorganic Chemistry
|
January 8, 2019
Functionalization of Endohedral Metallofullerenes toward Improving Barrier Height for the Relaxation of Magnetization for Dy<sub>2</sub>@C<sub>80</sub>-X (X = CF<sub>3</sub>, C<sub>3</sub>N<sub>3</sub>Ph<sub>2</sub>)
Archana Velloth, Yutaka Imamura, Masahiko Hada
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Showing results (1-10 of 66) with videos related to
Sort By:
Page
of 7
Journal of the American Chemical Society
|
January 15, 2004
Quantum-chemical calculations for paramagnetic 13C NMR chemical shifts of iron-bound cyanide ions of iron porphyrins in ground and low-lying excited states containing ferric (dxy)2(dxz,yz)3 and (dxy)1(dxz,yz)4 configurations
Masahiko Hada
Journal of Computational Chemistry
|
October 24, 2018
Can large active-space CASSCF calculation make sense to the reaction analysis of iron complex? A benchmark study of methane oxidation reaction by FeO<sup></sup>
Naoki Nakatani, Masahiko Hada
Journal of Computational Chemistry
|
April 18, 2009
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
The Journal of Chemical Physics
|
May 13, 2010
Magnetic shielding constants calculated by the infinite-order Douglas-Kroll-Hess method with electron-electron relativistic corrections
Junji Seino, Masahiko Hada
Journal of Computational Chemistry
|
January 18, 2007
Calculations of frequency-dependent molecular magnetizabilities with quasi-relativistic time-dependent generalized unrestricted Hartree-Fock method
Terutaka Yoshizawa, Masahiko Hada
The Journal of Chemical Physics
|
October 23, 2017
Calculations of nuclear magnetic shielding constants based on the exact two-component relativistic method
Terutaka Yoshizawa, Masahiko Hada
Journal of Computational Chemistry
|
April 10, 2020
Surface-enhanced Raman scattering of M<sub>2</sub> -pyrazine-M<sub>2</sub> (M = Cu, Ag, Au): Analysis by natural perturbation orbitals and density functional theory functional dependence
Masaya Miyamoto, Masahiko Hada
The Journal of Physical Chemistry. A
|
July 16, 2021
Density Functional Study on Compounds to Accelerate the Electron Capture Decay of <sup>7</sup>Be
Akira Yoshida, Minori Abe, Masahiko Hada
Physical Chemistry Chemical Physics : PCCP
|
May 14, 2016
Design of spin-forbidden transitions for polypyridyl metal complexes by time-dependent density functional theory including spin-orbit interaction
Shohei Kanno, Yutaka Imamura, Masahiko Hada
Inorganic Chemistry
|
January 8, 2019
Functionalization of Endohedral Metallofullerenes toward Improving Barrier Height for the Relaxation of Magnetization for Dy<sub>2</sub>@C<sub>80</sub>-X (X = CF<sub>3</sub>, C<sub>3</sub>N<sub>3</sub>Ph<sub>2</sub>)
Archana Velloth, Yutaka Imamura, Masahiko Hada
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of 7