Skip to main content

Inverse molecular design in a tight-binding framework.

Publication ,  Journal Article
Xiao, D; Yang, W; Beratan, DN
Published in: The Journal of chemical physics
July 2008

The number of chemical species of modest molecular weight that can be accessed with known synthetic methods is astronomical. An open challenge is to explore this space in a manner that will enable the discovery of molecular species and materials with optimized properties. Recently, an inverse molecular design strategy, the linear combination of atomic potentials (LCAP) approach [J. Am. Chem. Soc. 128, 3228 (2006)] was developed to optimize electronic polarizabilities and first hyperpolarizabilities. Here, using a simple tight-binding (TB) approach, we show that continuous optimization can be carried out on the LCAP surface successfully to explore vast chemical libraries of 10(2) to 10(16) extended aromatic compounds. We show that the TB-LCAP optimization is not only effective in locating globally optimal structures based on their electronic polarizabilities and first hyperpolarizabilities, but also is straightforwardly extended to optimize transition dipole moments and HOMO-LUMO energy gaps. This approach finds optimal structures among 10(4) candidates with about 40 individual molecular property calculations. As such, for structurally similar molecular candidates, the TB-LCAP approach may provide an effective means to identify structures with optimal properties.

Duke Scholars

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

July 2008

Volume

129

Issue

4

Start / End Page

044106

Related Subject Headings

  • Drug Design
  • Chemical Physics
  • Algorithms
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

APA
Chicago
ICMJE
MLA
NLM
Xiao, D., Yang, W., & Beratan, D. N. (2008). Inverse molecular design in a tight-binding framework. The Journal of Chemical Physics, 129(4), 044106. https://doi.org/10.1063/1.2955756
Xiao, Dequan, Weitao Yang, and David N. Beratan. “Inverse molecular design in a tight-binding framework.The Journal of Chemical Physics 129, no. 4 (July 2008): 044106. https://doi.org/10.1063/1.2955756.
Xiao D, Yang W, Beratan DN. Inverse molecular design in a tight-binding framework. The Journal of chemical physics. 2008 Jul;129(4):044106.
Xiao, Dequan, et al. “Inverse molecular design in a tight-binding framework.The Journal of Chemical Physics, vol. 129, no. 4, July 2008, p. 044106. Epmc, doi:10.1063/1.2955756.
Xiao D, Yang W, Beratan DN. Inverse molecular design in a tight-binding framework. The Journal of chemical physics. 2008 Jul;129(4):044106.

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

July 2008

Volume

129

Issue

4

Start / End Page

044106

Related Subject Headings

  • Drug Design
  • Chemical Physics
  • Algorithms
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences