Designing molecules with optimal properties using the linear combination of atomic potentials approach in an AM1 semiempirical framework.
Publication
, Journal Article
Keinan, S; Hu, X; Beratan, DN; Yang, W
Published in: The journal of physical chemistry. A
January 2007
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.
Duke Scholars
Published In
The journal of physical chemistry. A
DOI
EISSN
1520-5215
ISSN
1089-5639
Publication Date
January 2007
Volume
111
Issue
1
Start / End Page
176 / 181
Related Subject Headings
- 5102 Atomic, molecular and optical physics
- 3407 Theoretical and computational chemistry
- 3406 Physical chemistry
- 0307 Theoretical and Computational Chemistry
- 0306 Physical Chemistry (incl. Structural)
- 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics
Citation
APA
Chicago
ICMJE
MLA
NLM
Keinan, S., Hu, X., Beratan, D. N., & Yang, W. (2007). Designing molecules with optimal properties using the linear combination of atomic potentials approach in an AM1 semiempirical framework. The Journal of Physical Chemistry. A, 111(1), 176–181. https://doi.org/10.1021/jp0646168
Keinan, Shahar, Xiangqian Hu, David N. Beratan, and Weitao Yang. “Designing molecules with optimal properties using the linear combination of atomic potentials approach in an AM1 semiempirical framework.” The Journal of Physical Chemistry. A 111, no. 1 (January 2007): 176–81. https://doi.org/10.1021/jp0646168.
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. 2007 Jan;111(1):176–81.
Keinan, Shahar, et al. “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, Jan. 2007, pp. 176–81. Epmc, doi:10.1021/jp0646168.
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. 2007 Jan;111(1):176–181.
Published In
The journal of physical chemistry. A
DOI
EISSN
1520-5215
ISSN
1089-5639
Publication Date
January 2007
Volume
111
Issue
1
Start / End Page
176 / 181
Related Subject Headings
- 5102 Atomic, molecular and optical physics
- 3407 Theoretical and computational chemistry
- 3406 Physical chemistry
- 0307 Theoretical and Computational Chemistry
- 0306 Physical Chemistry (incl. Structural)
- 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics