Publications [#231953] of David N. Beratan

Journal Articles

1. Keinan, S; Hu, X; Beratan, DN; Yang, W, Designing molecules with optimal properties using the linear combination of atomic potentials approach in an AM1 semiempirical framework., The journal of physical chemistry. A, vol. 111 no. 1 (January, 2007), pp. 176-181, ISSN 1089-5639 [17201401], [doi]
   (last updated on 2024/04/24)

   Abstract:
   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.