Designing molecules with optimal properties using the linear combination of atomic potentials approach in an AM1 semiempirical framework.

Journal Article (Journal Article)

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.

Full Text

Duke Authors

Cited Authors

  • Keinan, S; Hu, X; Beratan, DN; Yang, W

Published Date

  • January 1, 2007

Published In

Volume / Issue

  • 111 / 1

Start / End Page

  • 176 - 181

PubMed ID

  • 17201401

Pubmed Central ID

  • 17201401

Electronic International Standard Serial Number (EISSN)

  • 1520-5215

International Standard Serial Number (ISSN)

  • 1089-5639

Digital Object Identifier (DOI)

  • 10.1021/jp0646168


  • eng