T. Nagata

发表

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 .

Perturbation expansion theory corrected from basis set superposition error. I. Locally projected excited orbitals and single excitations.

T. Nagata, S. Iwata, 2004, The Journal of chemical physics.

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

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

A combined effective fragment potential-fragment molecular orbital method. I. The energy expression and initial applications.

M. Gordon, K. Kitaura, D. Fedorov, 2009, The Journal of chemical physics.

Excited state geometry optimizations by time-dependent density functional theory based on the fragment molecular orbital method

K. Kitaura, D. Fedorov, T. Nagata, 2009 .

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 .

Fully analytic energy gradient in the fragment molecular orbital method.

Kazuo Kitaura, Mark S Gordon, Dmitri G Fedorov, 2011, 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.

Mathematical Formulation of the Fragment Molecular Orbital Method

K. Kitaura, D. Fedorov, T. Nagata, 2011 .

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.

Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method.

K. Kitaura, D. Fedorov, T. Nagata, 2011, The Journal of chemical physics.

Exploring chemistry with the fragment molecular orbital method.

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

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.

Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital Method.

K. Kitaura, Shinichiro Nakamura, D. Fedorov, 2015, Journal of chemical theory and computation.

Analytic gradient and molecular dynamics simulations using the fragment molecular orbital method combined with effective potentials

K. Kitaura, D. Fedorov, T. Nagata, 2012, Theoretical Chemistry Accounts.

Unrestricted Hartree-Fock based on the fragment molecular orbital method: energy and its analytic gradient.

K. Kitaura, S. Yokojima, Shinichiro Nakamura, 2012, The Journal of chemical physics.

Michael W. Schmidt, Timothy J. Dudley, M. Gordon, 2006 .

Magnetic separation of melanoma-specific cytotoxic T lymphocytes from a vaccinated melanoma patient's blood using MHC/peptide complex-conjugated bacterial magnetic particles.

A. Iizuka, K. Yamaguchi, Y. Akiyama, 2009, Bioconjugate chemistry.

Accurate ab initio potential energy curve of F2. III. The vibration rotation spectrum.

M. Gordon, K. Ruedenberg, L. Bytautas, 2007, The Journal of chemical physics.

Accurate ab initio potential energy curve of F2. II. Core-valence correlations, relativistic contributions, and long-range interactions.

M. Gordon, K. Ruedenberg, L. Bytautas, 2007, The Journal of chemical physics.

Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method.

M. Gordon, K. Ruedenberg, L. Bytautas, 2007, The Journal of chemical physics.

vacuum polarizations and meson exchange interactions in finite nuclei

T. Nagata, T. Kohmura, A. Kato, 1996 .

Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation

Hui Li, Mark S. Gordon, Takeshi Nagata, 2009, J. Comput. Chem..

Perturbation expansion theory corrected from basis set superposition error II. Charge transfer, pair correlationand dispersion terms

T. Nagata, S. Iwata, 2006 .

Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method.

M. Gordon, K. Ruedenberg, L. Bytautas, 2007, The Journal of chemical physics.