Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method.
about
Contrasting ring-opening propensities in UV-excited α-pyrone and coumarin.Stille coupling via C-N bond cleavage.Mechanisms for the breakdown of halomethanes through reactions with ground-state cyano radicals.Transition state geometry prediction using molecular group contributions.Global investigation of potential energy surfaces for the pyrolysis of C(1)-C(3) hydrocarbons: toward the development of detailed kinetic models from first principles.Exploring the full catalytic cycle of rhodium(i)-BINAP-catalysed isomerisation of allylic amines: a graph theory approach for path optimisation.Implementation and performance of the artificial force induced reaction method in the GRRM17 program.Exploration of minimum energy conical intersection structures of small polycyclic aromatic hydrocarbons: toward an understanding of the size dependence of fluorescence quantum yields.An autocatalytic cycle in autoxidation of triethylborane.Finding reaction mechanisms, intuitive or otherwise.Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces.Theoretical study on mechanism of the photochemical ligand substitution of fac-[Re(I)(bpy)(CO)3(PR3)](+) complex.
P2860
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P2860
Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method.
description
2013 nî lūn-bûn
@nan
2013年の論文
@ja
2013年学术文章
@wuu
2013年学术文章
@zh-cn
2013年学术文章
@zh-hans
2013年学术文章
@zh-my
2013年学术文章
@zh-sg
2013年學術文章
@yue
2013年學術文章
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2013年學術文章
@zh-hant
name
Exploring transition state str ...... force induced reaction method.
@en
Exploring transition state str ...... force induced reaction method.
@nl
type
label
Exploring transition state str ...... force induced reaction method.
@en
Exploring transition state str ...... force induced reaction method.
@nl
prefLabel
Exploring transition state str ...... force induced reaction method.
@en
Exploring transition state str ...... force induced reaction method.
@nl
P2860
P356
P1476
Exploring transition state str ...... force induced reaction method.
@en
P2093
Keiji Morokuma
Tetsuya Taketsugu
P2860
P304
P356
10.1002/JCC.23481
P577
2013-11-01T00:00:00Z