Inside Cover, Volume 34, Issue 27
Article first published online: 19 SEP 2013
Copyright © 2013 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 34, Issue 27, pages iii–iv, 15 October 2013
How to Cite
(2013), Inside Cover, Volume 34, Issue 27. J. Comput. Chem., 34: iii–iv. doi: 10.1002/jcc.23440
- Issue published online: 19 SEP 2013
- Article first published online: 19 SEP 2013
- Cited By
The cover shows a unit cell of 8.124 × 5.681 × 4.730 Å of N-methylaceticamide used for developing van der Waals parameters. Steven K. Burger and G. Andrés Cisneros on page 2313 present an approach to optimize the parameters by using ab initio dimer energies and condensed phase properties. The approach avoids the computational challenges of searching the parameter space by using an extrapolation method to obtain a reliable difference quotient for the parameter derivatives based on the central difference. The algorithm is tested on 12 compounds and is shown to reduce the error for a number of bulk properties.