在AM1半经验框架下，使用原子势方法的线性组合设计具有最佳性质的分子。

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

作者信息

Keinan Shahar, Hu Xiangqian, Beratan David N, Yang Weitao

机构信息

Department of Chemistry, Duke University, Durham, North Carolina 27708, USA.

出版信息

J Phys Chem A. 2007 Jan 11;111(1):176-81. doi: 10.1021/jp0646168.

DOI:10.1021/jp0646168

PMID:17201401

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.

摘要

原子势线性组合（LCAP）方法是在AM1半经验框架中实现的，并用于设计具有优化性质的分子结构。优化过程使用性质导数信息来搜索分子空间，从而避免直接枚举和评估库中的每个分子。文中描述了两个测试：取代芳烃的第一超极化率的优化和n型有机半导体的品质因数的优化。