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Kazuo Kitaura

Showing results (41-50 of 75) with videos related to

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Naunyn-Schmiedeberg'S Archives of Pharmacology|March 12, 2008
Ab initio fragment molecular orbital study of ligand binding to human progesterone receptor ligand-binding domainTakanori Harada, Kenji Yamagishi, Tatsuya Nakano, et al.
The Journal of Chemical Physics|July 17, 2009
A combined effective fragment potential-fragment molecular orbital method. I. The energy expression and initial applicationsTakeshi Nagata, Dmitri G Fedorov, Kazuo Kitaura, et al.
Journal of Chemical Theory and Computation|November 29, 2015
Open-Shell Formulation of the Fragment Molecular Orbital MethodSpencer R Pruitt, Dmitri G Fedorov, Kazuo Kitaura, et al.
Journal of Chemical Theory and Computation|November 21, 2015
Simulations of Raman Spectra Using the Fragment Molecular Orbital MethodHiroya Nakata, Dmitri G Fedorov, Satoshi Yokojima, et al.
Journal of Chemical Theory and Computation|November 18, 2015
Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital MethodHiroya Nakata, Dmitri G Fedorov, Takeshi Nagata, et al.
The Journal of Physical Chemistry. A|October 7, 2008
Theoretical analysis of the intermolecular interaction effects on the excitation energy of organic pigments: solid state quinacridoneHiroo Fukunaga, Dmitri G Fedorov, Mahito Chiba, et al.
The Journal of Physical Chemistry. A|October 24, 2008
Covalent bond fragmentation suitable to describe solids in the fragment molecular orbital methodDmitri G Fedorov, Jan H Jensen, Ramesh C Deka, et al.
The Journal of Chemical Physics|April 5, 2011
Fully analytic energy gradient in the fragment molecular orbital methodTakeshi Nagata, Kurt Brorsen, Dmitri G Fedorov, et al.
The Journal of Chemical Physics|January 26, 2011
A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolinTakeshi Nagata, Dmitri G Fedorov, Toshihiko Sawada, et al.
The Journal of Physical Chemistry Letters|October 11, 2012
An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital MethodNaoya Asada, Dmitri G Fedorov, Kazuo Kitaura, et al.
Pageof 8

Showing results (41-50 of 75) with videos related to

Sort By:
Pageof 8
Naunyn-Schmiedeberg'S Archives of Pharmacology|March 12, 2008
Ab initio fragment molecular orbital study of ligand binding to human progesterone receptor ligand-binding domainTakanori Harada, Kenji Yamagishi, Tatsuya Nakano, et al.
The Journal of Chemical Physics|July 17, 2009
A combined effective fragment potential-fragment molecular orbital method. I. The energy expression and initial applicationsTakeshi Nagata, Dmitri G Fedorov, Kazuo Kitaura, et al.
Journal of Chemical Theory and Computation|November 29, 2015
Open-Shell Formulation of the Fragment Molecular Orbital MethodSpencer R Pruitt, Dmitri G Fedorov, Kazuo Kitaura, et al.
Journal of Chemical Theory and Computation|November 21, 2015
Simulations of Raman Spectra Using the Fragment Molecular Orbital MethodHiroya Nakata, Dmitri G Fedorov, Satoshi Yokojima, et al.
Journal of Chemical Theory and Computation|November 18, 2015
Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital MethodHiroya Nakata, Dmitri G Fedorov, Takeshi Nagata, et al.
The Journal of Physical Chemistry. A|October 7, 2008
Theoretical analysis of the intermolecular interaction effects on the excitation energy of organic pigments: solid state quinacridoneHiroo Fukunaga, Dmitri G Fedorov, Mahito Chiba, et al.
The Journal of Physical Chemistry. A|October 24, 2008
Covalent bond fragmentation suitable to describe solids in the fragment molecular orbital methodDmitri G Fedorov, Jan H Jensen, Ramesh C Deka, et al.
The Journal of Chemical Physics|April 5, 2011
Fully analytic energy gradient in the fragment molecular orbital methodTakeshi Nagata, Kurt Brorsen, Dmitri G Fedorov, et al.
The Journal of Chemical Physics|January 26, 2011
A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolinTakeshi Nagata, Dmitri G Fedorov, Toshihiko Sawada, et al.
The Journal of Physical Chemistry Letters|October 11, 2012
An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital MethodNaoya Asada, Dmitri G Fedorov, Kazuo Kitaura, et al.
Pageof 8