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The Journal of Physical Chemistry. B
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September 9, 2011
The effects of protein environment and dispersion on the formation of ferric-superoxide species in myo-inositol oxygenase (MIOX): a combined ONIOM(DFT:MM) and energy decomposition analysis
Hajime Hirao
The Journal of Physical Chemistry. A
|
August 3, 2011
Which DFT functional performs well in the calculation of methylcobalamin? Comparison of the B3LYP and BP86 functionals and evaluation of the impact of empirical dispersion correction
Hajime Hirao
Journal of Computational Chemistry
|
January 24, 2008
A reactive bond orbital investigation of the Diels-Alder reaction between 1,3-butadiene and ethylene: Energy decomposition, state correlation diagram, and electron density analyses
Hajime Hirao
Journal of the American Chemical Society
|
August 31, 2011
ONIOM(DFT:MM) study of 2-hydroxyethylphosphonate dioxygenase: what determines the destinies of different substrates?
Hajime Hirao, Keiji Morokuma
Journal of Chemical Information and Modeling
|
September 18, 2025
Deep Learning Models for Predicting Human Cytochrome P450 Inhibition and Induction
Zhaodi Xiao, Hajime Hirao
Molecules (Basel, Switzerland)
|
February 24, 2024
Synergistic Charge Transfer Effect in Ferrous Heme-CO Bonding within Cytochrome P450
Enhua Zhang, Hajime Hirao
Yakugaku Zasshi : Journal of the Pharmaceutical Society of Japan
|
August 2, 2011
[Recent progress in the theoretical studies of structure, function, and reaction of biological molecules]
Hajime Hirao, Keiji Morokuma
Physical Chemistry Chemical Physics : PCCP
|
May 11, 2018
Revisiting the catalytic mechanism of Mo-Cu carbon monoxide dehydrogenase using QM/MM and DFT calculations
Kai Xu, Hajime Hirao
The Journal of Physical Chemistry. A
|
August 20, 2024
Exploring the Bonding Nature of Iron(IV)-Oxo Species through Valence Bond Calculations and Electron Density Analysis
Enhua Zhang, Hajime Hirao
Journal of Chemical Information and Modeling
|
December 1, 2023
Mechanism of Selective Aromatic Hydroxylation in the Metabolic Transformation of Paclitaxel Catalyzed by Human CYP3A4
Dongxiao Yue, Hajime Hirao
Page
of 14
Search research articles
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Showing results (1-10 of 138) with videos related to
Sort By:
Page
of 14
The Journal of Physical Chemistry. B
|
September 9, 2011
The effects of protein environment and dispersion on the formation of ferric-superoxide species in myo-inositol oxygenase (MIOX): a combined ONIOM(DFT:MM) and energy decomposition analysis
Hajime Hirao
The Journal of Physical Chemistry. A
|
August 3, 2011
Which DFT functional performs well in the calculation of methylcobalamin? Comparison of the B3LYP and BP86 functionals and evaluation of the impact of empirical dispersion correction
Hajime Hirao
Journal of Computational Chemistry
|
January 24, 2008
A reactive bond orbital investigation of the Diels-Alder reaction between 1,3-butadiene and ethylene: Energy decomposition, state correlation diagram, and electron density analyses
Hajime Hirao
Journal of the American Chemical Society
|
August 31, 2011
ONIOM(DFT:MM) study of 2-hydroxyethylphosphonate dioxygenase: what determines the destinies of different substrates?
Hajime Hirao, Keiji Morokuma
Journal of Chemical Information and Modeling
|
September 18, 2025
Deep Learning Models for Predicting Human Cytochrome P450 Inhibition and Induction
Zhaodi Xiao, Hajime Hirao
Molecules (Basel, Switzerland)
|
February 24, 2024
Synergistic Charge Transfer Effect in Ferrous Heme-CO Bonding within Cytochrome P450
Enhua Zhang, Hajime Hirao
Yakugaku Zasshi : Journal of the Pharmaceutical Society of Japan
|
August 2, 2011
[Recent progress in the theoretical studies of structure, function, and reaction of biological molecules]
Hajime Hirao, Keiji Morokuma
Physical Chemistry Chemical Physics : PCCP
|
May 11, 2018
Revisiting the catalytic mechanism of Mo-Cu carbon monoxide dehydrogenase using QM/MM and DFT calculations
Kai Xu, Hajime Hirao
The Journal of Physical Chemistry. A
|
August 20, 2024
Exploring the Bonding Nature of Iron(IV)-Oxo Species through Valence Bond Calculations and Electron Density Analysis
Enhua Zhang, Hajime Hirao
Journal of Chemical Information and Modeling
|
December 1, 2023
Mechanism of Selective Aromatic Hydroxylation in the Metabolic Transformation of Paclitaxel Catalyzed by Human CYP3A4
Dongxiao Yue, Hajime Hirao
Page
of 14