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Trajectory on-the-fly molecular dynamics approach to tunneling splitting in the electronic excited state: A case of tropolone.

Yusuke OotaniAya SatohYu HarabuchiTetsuya Taketsugu
Published in: J. Comput. Chem. (2020)
Keyphrases
  • molecular dynamics
  • state space
  • data mining
  • high performance computing
  • data generation
  • molecular dynamics simulations