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XTBDFT: Automated workflow for conformer searching of minima and transition states powered by extended tight binding and density functional theory.

Sibo LinMohamed ElananyMotaz Khawaji
Published in: SoftwareX (2022)
Keyphrases
  • lower bound
  • semi automated
  • scale space
  • computational model
  • worst case
  • theoretical framework
  • fully automated
  • initial state
  • case study
  • np hard
  • search strategies
  • state transition
  • intelligent search