Barrier height
Representative benchmark suites for barrier heights of diverse reaction types and assessment of electronic structure methods for thermochemical kinetics
Author(s): Zheng JJ (Zheng, Jingjing), Zhao Y (Zhao, Yan), Truhlar DG (Truhlar, Donald G.)
Publication year: 2007
Journal / Book title: JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Excerpt from the article:
Image
A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions
Authors: Alessandro Cembran, Apirak Payaka, Yen-lin Lin, Wangshen Xie, Yirong Mo, Lingchun Song and Jiali Gao
Publication year: 2010
Journal / Book title: JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Excerpt from the article:
Image
