Login / Signup

Errors in DFT integration grids and their potential impact on chemical shift calculations.

Philippe Barrie WilsonMartin GrootveldShina Caroline Lynn Kamerlin
Published in: Magnetic resonance in chemistry : MRC (2020)
Keyphrases
  • density functional theory
  • molecular dynamics
  • molecular dynamics simulations
  • patient safety
  • adverse drug
  • human health
  • electronic health record