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Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks.

Louis VanduyfhuysSteven VandenbrandeJelle WiemeMichel WaroquierToon VerstraelenVeronique Van Speybroeck
Published in: J. Comput. Chem. (2018)
Keyphrases
  • improved accuracy
  • force field
  • prediction accuracy
  • high temperature
  • pairwise
  • active contours
  • deformable models
  • ear biometrics
  • computer vision