Optimizing the performance of the multiconfiguration molecular mechanics method.
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Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-DichloroethaneBlock-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy SurfacesToward a computational tool predicting the stereochemical outcome of asymmetric reactions: development of the molecular mechanics-based program ACE and application to asymmetric epoxidation reactions.A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions.Concerted hydrogen atom and electron transfer mechanism for catalysis by lysine-specific demethylase.An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and Chloromethane.On the construction of diabatic and adiabatic potential energy surfaces based on ab initio valence bond theory.Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions.Efficient global representations of potential energy functions: trajectory calculations of bimolecular gas-phase reactions by multiconfiguration molecular mechanics.Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal + HO2reactionsMulti-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicity
P2860
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P2860
Optimizing the performance of the multiconfiguration molecular mechanics method.
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2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年学术文章
@wuu
2006年学术文章
@zh
2006年学术文章
@zh-cn
2006年学术文章
@zh-hans
2006年学术文章
@zh-my
2006年学术文章
@zh-sg
2006年學術文章
@yue
2006年學術文章
@zh-hant
name
Optimizing the performance of the multiconfiguration molecular mechanics method.
@en
Optimizing the performance of the multiconfiguration molecular mechanics method.
@nl
type
label
Optimizing the performance of the multiconfiguration molecular mechanics method.
@en
Optimizing the performance of the multiconfiguration molecular mechanics method.
@nl
prefLabel
Optimizing the performance of the multiconfiguration molecular mechanics method.
@en
Optimizing the performance of the multiconfiguration molecular mechanics method.
@nl
P356
P1476
Optimizing the performance of the multiconfiguration molecular mechanics method.
@en
P2093
Oksana Tishchenko
P304
13530-13536
P356
10.1021/JP0640833
P407
P577
2006-12-01T00:00:00Z