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The performance of exchange - correlation functionals in describing electron density parameters of saddle point structures along chemical reactions.

Gabriel Kossaka MacedoRoberto Luiz Andrade Haiduke
Published in: J. Comput. Chem. (2022)
Keyphrases
  • chemical reactions
  • saddle point
  • chemical reaction
  • convex concave
  • higher order
  • variational inequalities
  • maximum likelihood
  • genetic programming
  • markov networks