Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 111, Issue 1, Pages 176-181Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp0646168
Keywords
-
Ask authors/readers for more resources
The linear combination of atomic potentials (LCAP) approach is implemented in the AM1 semiempirical framework and is used to design molecular structures with optimized properties. The optimization procedure uses property derivative information to search molecular space and thus avoid direct enumeration and evaluation of each molecule in a library. Two tests are described: the optimization of first hyperpolarizabilities of substituted aromatics and the optimization of a figure of merit for n-type organic semiconductors.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available