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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Publicado en:	Journal of the American Chemical Society Vol. 128; no. 10; pp. 3228 - 3233
Autores principales:	Mingliang Wang, Xiangqian Hu, Beratan, David N., Weitao Yang
Formato:	Artículo
Publicado:	American Chemical Society 3/15/2006
Materias:	Molecules Chemical structure Structural optimization Polarizability (Electricity) Hamiltonian systems Chemical reactions
Acceso en línea:	Ver este registro en EBSCOhost