Designing Molecules by Optimizing Potentials.

The astronomical number of accessible discrete chemical structures makes rational molecular design extremely challenging. We formulate the design of molecules with specific tailored properties as performing a continuous optimization in the space of electron-nuclear attraction potentials. The optimiz...

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Bibliographic Details

Published in:	Journal of the American Chemical Society Vol. 128; no. 10; pp. 3228 - 3233
Main Authors:	Mingliang Wang, Xiangqian Hu, Beratan, David N., Weitao Yang
Format:	Article
Published:	American Chemical Society 3/15/2006
Subjects:	Molecules Chemical structure Structural optimization Polarizability (Electricity) Hamiltonian systems Chemical reactions
Online Access:	View this record in EBSCOhost