相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Intrinsic Reaction Coordinate: Calculation, Bifurcation, and Automated Search
Satoshi Maeda et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)
Anharmonic Downward Distortion Following for Automated Exploration of Quantum Chemical Potential Energy Surfaces
Satoshi Maeda et al.
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN (2014)
Application of Automated Reaction Path Search Methods to a Systematic Search of Single-Bond Activation Pathways Catalyzed by Small Metal Clusters: A Case Study on H-H Activation by Gold
Min Gao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Exploring Transition State Structures for Intramolecular Pathways by the Artificial Force Induced Reaction Method
Satoshi Maeda et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2014)
Oxygen activation and dissociation on h-BN supported Au atoms
Min Gao et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)
CO oxidation on h-BN supported Au atom
Min Gao et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Analysis of the Valley-Ridge inflection points through the partitioning technique of the Hessian eigenvalue equation
Josep Maria Bofill et al.
JOURNAL OF MATHEMATICAL CHEMISTRY (2013)
Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods
Satoshi Maeda et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Trifurcation of the reaction pathway
Yu Harabuchi et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2012)
Finding Reaction Pathways of Type A+B → X: Toward Systematic Prediction of Reaction Mechanisms
Satoshi Maeda et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
A variational transition state theory description of periselectivity effects on cycloadditions of ketenes with cyclopentadiene
Juan Manuel Ramirez-Anguita et al.
THEORETICAL CHEMISTRY ACCOUNTS (2011)
A significant role of the totally symmetric valley-ridge inflection point in the bifurcating reaction pathway
Yu Harabuchi et al.
THEORETICAL CHEMISTRY ACCOUNTS (2011)
Global reaction route mapping on potential energy surfaces of formaldehyde, formic acid, and their metal-substituted analogues
Koichi Ohno et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
A single transition state serves two mechanisms.: The branching ratio for CH2O•-+CH3Clon improved potential energy surfaces
J Li et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Global mapping of equilibrium and transition structures on potential energy surfaces by the scaled hypersphere search method: Applications to ab initio surfaces of formaldehyde and propyne molecules
S Maeda et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
A scaled hypersphere search method for the topography of reaction pathways on the potential energy surface
K Ohno et al.
CHEMICAL PHYSICS LETTERS (2004)
How does a reaction path branching take place? A classification of bifurcation events
W Quapp
JOURNAL OF MOLECULAR STRUCTURE (2004)
Theoretical chemistry of gold
P Pyykko
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2004)
Single transition state serves two mechanisms.: Ab initio classical trajectory calculations of the substitution-electron transfer branching ratio in CH2O•-+CH3Cl
J Li et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
An ab initio direct-trajectory study of the kinetic isotope effect on the bifurcating reaction
T Taketsugu et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Isotope effect on bifurcating reaction path: Valley-ridge inflection point in totally symmetric coordinate
Y Kumeda et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
分享论文
