5 search results - page 1 / 1 » Paths to which the nudged elastic band converges |
152
Voted
JCC
2011
15 years 2 months ago
2011
181
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CPHYSICS
2008
15 years 7 months ago
2008
A scalable parallel algorithm has been designed to study long-time dynamics of many-atom systems based on the nudged elastic band method, which performs mutually constrained molec...
178
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JCC
2010
15 years 6 months ago
2010
: The minimum energy path (MEP) is an important reaction path concept of theoretical chemistry, and the nudged elastic band (NEB) method with its many facets is a central method to...
206
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CCGRID
2009
IEEE
15 years 11 months ago
2009
IEEE
The understanding of H diffusion in materials is pivotal to designing suitable processes. Though a nudged elastic band (NEB)+molecular dynamics (MD)/quantum mechanics (QM) algori...
173
Voted
JCC
2007
15 years 7 months ago
2007
Abstract: A hybrid quantum mechanical/molecular mechanical (QM/MM) potential energy function with HartreeFock, density functional theory (DFT), and post-HF (RIMP2, MP2, CCSD) capab...