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Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approaches.

Dirk BakowiesWalter Thiel
Published in: J. Comput. Chem. (1996)
Keyphrases
  • quantum mechanics
  • machine learning
  • three dimensional
  • mechanical design
  • real time
  • search algorithm
  • artificial neural networks
  • higher order
  • high order
  • strengths and weaknesses
  • molecular structures