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First principle and ReaxFF molecular dynamics investigations of formaldehyde dissociation on Fe(100) surface.
Takahiro Yamada
Donald K. Phelps
Adri C. T. van Duin
Published in:
J. Comput. Chem. (2013)
Keyphrases
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molecular dynamics
molecular dynamics simulations
three dimensional
high performance computing
scientific data
protein folding
surface reconstruction
finite element
fluid flow
query processing
active learning
sensor networks