A simple approach for improving the hybrid MMVB force field: application to the photoisomerization of s-cis butadiene.
Garavelli M, Ruggeri F, Ogliaro F, Bearpark MJ, Bernardi F, Olivucci M, Robb MA.
Garavelli M, et al.
J Comput Chem. 2003 Aug;24(11):1357-63. doi: 10.1002/jcc.10278.
J Comput Chem. 2003.
PMID: 12827677
The method is demonstrated for the photoisomerization of s-cis butadiene, and we explain how the correction terms that enabled a successful MMVB dynamics study [Garavelli, M.; Bernardi, F.; Olivucci, M.; Bearpark, M. J.; Klein, S.; Robb, M. ...
The method is demonstrated for the photoisomerization of s-cis butadiene, and we explain how the correction terms that enabled a successful …