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Ab initio surface hopping excited-state molecular dynamics approach on the basis of spin-orbit coupled states: An application to the A-band photodissociation of CH3I.
Muneaki Kamiya
Tetsuya Taketsugu
Published in:
J. Comput. Chem. (2019)
Keyphrases
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molecular dynamics
high performance computing
protein folding
molecular dynamics simulations
state space
data generation
computer vision
surface reconstruction
scientific data
databases
three dimensional
digital libraries