Takeshi Nagata

发表

Derivatives of the approximated electrostatic potentials in the fragment molecular orbital method

Kazuo Kitaura, Dmitri G. Fedorov, K. Kitaura, 2009 .

Analytic gradient for the embedding potential with approximations in the fragment molecular orbital method

Kazuo Kitaura, Dmitri G. Fedorov, Takeshi Nagata, 2012 .

Basis set superposition error free self-consistent field method for molecular interaction in multi-component systems : Projection operator formalism

Osamu Takahashi, Suehiro Iwata, Ko Saito, 2001 .

Analytic second derivatives of the energy in the fragment molecular orbital method.

Shinichiro Nakamura, Kazuo Kitaura, Satoshi Yokojima, 2013, The Journal of chemical physics.

Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method.

Yuri Alexeev, Kazuo Kitaura, Mark S Gordon, 2016, Journal of chemical theory and computation.

Importance of the hybrid orbital operator derivative term for the energy gradient in the fragment molecular orbital method

Kazuo Kitaura, Dmitri G. Fedorov, K. Kitaura, 2010 .

Exploring chemistry with the fragment molecular orbital method.

Kazuo Kitaura, Dmitri G Fedorov, K. Kitaura, 2012, Physical chemistry chemical physics : PCCP.

Fully analytic energy gradient in the fragment molecular orbital method.

Kazuo Kitaura, Mark S Gordon, Dmitri G Fedorov, 2011, The Journal of chemical physics.

Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method.

Kazuo Kitaura, Hui Li, Dmitri G Fedorov, 2012, The Journal of chemical physics.

A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin.

Kazuo Kitaura, Mark S Gordon, Dmitri G Fedorov, 2011, The Journal of chemical physics.