Designing molecules by optimizing potentials.

@article{Wang2006DesigningMB,
  title={Designing molecules by optimizing potentials.},
  author={Mingliang Wang and Xiangqian Hu and David N. Beratan and Weitao Yang},
  journal={Journal of the American Chemical Society},
  year={2006},
  volume={128 10},
  pages={
          3228-32
        }
}
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 optimization is facilitated by using a linear combination of atomic potentials (LCAP), a general framework that creates a continuous property landscape from an otherwise unlinked set of discrete molecular… CONTINUE READING

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