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Thematic Exordium for Special Issue "Density Functional Theory Application on Chemical Calculation".

Denis V ChachkovOleg V Mikhailov
Published in: Materials (Basel, Switzerland) (2023)
The history of quantum chemistry dates back to 1926, when the German physicist Erwin Schrödinger, in his classical works [...].
Keyphrases
  • density functional theory
  • molecular dynamics
  • monte carlo
  • drug discovery
  • energy transfer