about
Fast exploration of an optimal path on the multidimensional free energy surfaceA first-principles theoretical approach to heterogeneous nanocatalysis.Efficient exploration of reaction paths via a freezing string method.Growing string method with interpolation and optimization in internal coordinates: method and examples.Cooperative effects in the oxidation of CO by palladium oxide cations.Structural changes of Pd13 upon charging and oxidation/reduction.Automated discovery of chemically reasonable elementary reaction steps.Reliable and efficient reaction path and transition state finding for surface reactions with the growing string method.Using swarm intelligence for finding transition states and reaction paths.NMR shielding tensors from auxiliary density functional theory.The discovery of unexpected isomers in sodium heptamers by Born-Oppenheimer molecular dynamics.Robust and efficient density fitting.A MinMax self-consistent-field approach for auxiliary density functional theory.Activation of aldehydes by exocyclic iridium(i)-η4:π2-diene complexes derived from 1,3-oxazolidin-2-ones.
P2860
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P2860
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年学术文章
@wuu
2008年学术文章
@zh
2008年学术文章
@zh-cn
2008年学术文章
@zh-hans
2008年学术文章
@zh-my
2008年学术文章
@zh-sg
2008年學術文章
@yue
2008年學術文章
@zh-hant
name
A hierarchical transition state search algorithm.
@en
A hierarchical transition state search algorithm.
@nl
type
label
A hierarchical transition state search algorithm.
@en
A hierarchical transition state search algorithm.
@nl
prefLabel
A hierarchical transition state search algorithm.
@en
A hierarchical transition state search algorithm.
@nl
P2860
P356
P1476
A hierarchical transition state search algorithm.
@en
P2093
Andreas M Köster
Jorge M Del Campo
P2860
P304
P356
10.1063/1.2950083
P407
P577
2008-07-01T00:00:00Z