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Large-scale, long-term nonadiabatic electron molecular dynamics for describing material properties and phenomena in extreme environments.
Andrés Jaramillo-Botero
Julius Su
Qi An
William A. Goddard III
Published in:
J. Comput. Chem. (2011)
Keyphrases
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molecular dynamics
material properties
finite element
spatially varying
finite element analysis
finite element model
high performance computing
scientific data
molecular dynamics simulations
soft tissue
protein folding
motion analysis
computer vision
fluid flow
motion tracking
blurred images
active learning