Cover Image, Volume 35, Issue 12
Article first published online: 2 APR 2014
Copyright © 2014 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 35, Issue 12, pages iii–iv, 5 May 2014
How to Cite
(2014), Cover Image, Volume 35, Issue 12. J. Comput. Chem., 35: iii–iv. doi: 10.1002/jcc.23601
- Issue published online: 2 APR 2014
- Article first published online: 2 APR 2014
- Cited By
Density functional theory calculations are performed to construct the potential energy surface for the H2 release from ammonia-borane, with a novel bifunctional cationic ruthenium catalyst (1) based on the sterically bulky α-diketiminato ligand. On page 891 (DOI: 10.1002/jcc.23534), Sateesh Bandaru et al. accurately model the dehydrogenation step (rate-limiting), considering a selection of explicit protic solvent molecules, with the goal of lowering energy barriers for the H-H recombination. They find that tertiary (3°) alcohols are most suitable for enhancing the reaction rate.