Article,

Hessian Matrix Update Scheme for Transition State Search Based on Gaussian Process Regression

, and .
Journal of Chemical Theory and Computation, 16 (8): 5083-5089 (2020)
DOI: 10.1021/acs.jctc.0c00348

Meta data

Tags

Users

  • @unibiblio
  • @jkaestner
  • @simtech
  • @simtechpuma
  • @katharinafuchs
  • @danielborn

Comments and Reviews