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Cheap Turns Superior: A Linear Regression-Based Correction Method to Reaction Energy from the DFT.

Surajit NandiJonas BuskPeter Bjørn JørgensenTejs VeggeArghya Bhowmik
Published in: J. Chem. Inf. Model. (2022)
Keyphrases
  • low cost
  • energy consumption
  • neural network
  • case study
  • frequency domain
  • feature extraction
  • fourier transform
  • energy minimization
  • failure modes