531605 Improving the Initial Guess for a Nudged Elastic Band Calculation By Incorporating Chemical Intuition

Kyle Groden and Jean-Sabin McEwen, The Gene and Linda Voiland School of Chemical Engineering and Bioengineering, Washington State University, Pullman, WA
See more of this Session: New Developments in Computational Catalysis II
See more of this Group/Topical: Catalysis and Reaction Engineering Division