Can Systematic Molecular Fragmentation Be Applied to Direct Ab Initio Molecular Dynamics?
Author:
Affiliation:
1. Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.6b08739
Reference78 articles.
1. Corchado, J. C.; Vhuang, Y.Y.; Fast, P. L.; Hu, W.P.; Liu, Y.P.; Lynch, G. C.; Nguyen, K. A.; Jackels, C. F.; Ramos, A. F.; Ellingson, B. A.;POLYRATE 9.7: Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics, 2007.
2. Quantum Scattering Calculations on Chemical Reactions
3. Theories of reactive scattering
4. Depression of reactivity by the collision energy in the single barrier H + CD4 -> HD + CD3 reaction
5. Eight-dimensional quantum reaction rate calculations for the H+CH4 and H2+CH3 reactions on recent potential energy surfaces
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