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Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds II: Optimized link bond parameters for density functional tight binding approaches.

Hans Georg GallmetzerThomas S. Hofer
Published in: J. Comput. Chem. (2022)
Keyphrases
  • wide range
  • maximum likelihood
  • upper bound
  • parameter estimation
  • energy consumption
  • parameter space
  • information retrieval
  • data sets
  • real world
  • search engine
  • energy minimization
  • link structure