E-mail a Wiley Online Library Link

Paul M. Zimmerman Automated discovery of chemically reasonable elementary reaction steps Journal of Computational Chemistry 34

Version of Record online: 18 MAR 2013 | DOI: 10.1002/jcc.23271

Thumbnail image of graphical abstract

A new method is proposed to find low barrier transition states starting from a single reactant complex. It operates by first generating chemically feasible structures and then uses a double-ended string method to locate reaction paths. The method in its current implementation is highly useful for main group chemistry.

Complete the form below and we will send an e-mail message containing a link to the selected article on your behalf

Required = Required Field