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Analytical hessian fitting schemes for efficient determination of force-constant parameters in molecular mechanics.

Ruixing WangMikhail OzhgibesovHajime Hirao
Published in: J. Comput. Chem. (2018)
Keyphrases
  • parameter estimation
  • computationally efficient
  • parameter values
  • data sets
  • maximum likelihood
  • lightweight
  • provably secure
  • genetic algorithm
  • three dimensional
  • parameter space
  • curve fitting