Cover Image, Volume 34, Issue 31
Article first published online: 23 OCT 2013
Copyright © 2013 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 34, Issue 31, pages i–ii, 5 December 2013
How to Cite
(2013), Cover Image, Volume 34, Issue 31. J. Comput. Chem., 34: i–ii. doi: 10.1002/jcc.23479
- Issue published online: 23 OCT 2013
- Article first published online: 23 OCT 2013
- Cited By
By following the scheme of the grid empowered molecular simulator (GEMS), Leonardo Pacifici, Marco Verdicchio, Noelia Faginas Lago, Andrea Lombardi, and Alessandro Costantini on page 2668 calculate an extended set of high-level abinitio electronic energy values. The calculated values are fitted using a many-body expansion technique and a full-dimensional N2 + N2 potential energy surface (PES), also allowing the N atom exchange to be produced. Plots of the obtained PES show the change of the intermediate geometry from reactants to products.