Proton-Coupled Electron Transfer of the Phenoxyl/Phenol Couple: Effect of Hartree-Fock Exchange on Transition Structures
Taichi Inagaki; Takeshi Yamamoto; Shigeki Kato
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2011年11月, 査読有り
Ab Initio Trajectory Study on Triplet Ketene Photodissociation via Statistical Sampling of the Crossing Seam
Yusuke Ogihara; Takeshi Yamamoto; Shigeki Kato
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2011年08月, 査読有り
Multireference coupled-cluster calculation of the dissociation energy profile of triplet ketene
Yusuke Ogihara; Takeshi Yamamoto; Shigeki Kato
CHEMICAL PHYSICS LETTERS, 2011年07月, 査読有り
Solution reaction space Hamiltonian based on an electrostatic potential representation of solvent dynamics
Shinji Aono; Takeshi Yamamoto; Shigeki Kato
JOURNAL OF CHEMICAL PHYSICS, 2011年04月, 査読有り
Preferred dissociative mechanism of phosphate monoester hydrolysis in low dielectric environments
Takeshi Yamamoto
CHEMICAL PHYSICS LETTERS, 2010年11月, 査読有り
Quantum Mechanical Reaction Probability of Triplet Ketene at the Multireference Second-Order Perturbation Level of Theory
Yusuke Ogihara; Takeshi Yamamoto; Shigeki Kato
JOURNAL OF PHYSICAL CHEMISTRY A, 2010年09月, 査読有り
Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology
Kim F. Wong; Jason L. Sonnenberg; Francesco Paesani; Takeshi Yamamoto; Jiff Vanicek; Wei Zhang; H. Bernhard Schlegel; David A. Case; Thomas E. Cheatham; William H. Miller; Gregory A. Voth
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2010年09月, 査読有り
A wave-function based approach for polarizable charge model: Systematic comparison of polarization effects on protic, aprotic, and ionic liquids
Hiroshi Nakano; Takeshi Yamamoto; Shigeki Kato
JOURNAL OF CHEMICAL PHYSICS, 2010年01月, 査読有り
A wave-function based approach for polarizable charge model: Systematic comparison of polarization effects on protic, aprotic, and ionic liquids
Hiroshi Nakano; Takeshi Yamamoto; Shigeki Kato
JOURNAL OF CHEMICAL PHYSICS, 2010年01月, 査読有り
Variational and perturbative formulations of quantum mechanical/molecular mechanical free energy with mean-field embedding and its analytical gradients
Takeshi Yamamoto
JOURNAL OF CHEMICAL PHYSICS, 2008年12月, 査読有り
Variational and perturbative formulation of QM/MM free energy with mean field embedding
Takeshi Yamamoto
Journal of Chemical Physics, 2008年01月01日, 査読有り
Ab initio calculation of proton-coupled electron transfer rates using the external-potential representation: A ubiquinol complex in solution
Cumulative reaction probabilities for the unimolecular dissociation and isomerization reactions of formaldehyde
T Yonehara; T Yamamoto; S Kato
CHEMICAL PHYSICS LETTERS, 2004年07月, 査読有り
Path integral calculation of thermal rate constants within the quantum instanton approximation: Application to the H+CH4→H 2+CH3 hydrogen abstraction reaction in full Cartesian space
Y. Zhao; T. Yamamoto; W.H. Miller
Journal of Chemical Physics, 2004年02月, 査読有り
On the efficient path integral evaluation of thermal rate constants within the quantum instanton approximation
T Yamamoto; WH Miller
JOURNAL OF CHEMICAL PHYSICS, 2004年02月, 査読有り
Semiclassical calculation of thermal rate constants in full Cartesian space: The benchmark reaction D+H2 → DH + H
T. Yamamoto; W.H. Miller
Journal of Chemical Physics, 2003年02月, 査読有り
Full-dimensional quantum dynamics study on the mode-specific unimolecular dissociation reaction of HFCO
化学反応;自由エネルギー;ダイナミックス;酵素反応;溶液;RISM-SCF法;分極可能電荷モデル;生体;電子緩和;円錐交差;電荷移動, chemical reactions;free energy surfaces;dynamics;enzymatic reactions;reactions in solution;RISM-SCF method;polarizable charge model