Design of optimally switchable molecules by genetic algorithms

作者:Carstensen Niss Ole; Dieterich Johannes M; Hartke Bernd*
来源:Physical Chemistry Chemical Physics, 2011, 13(7): 2903-2910.
DOI:10.1039/c0cp01065k

摘要

We demonstrate the possibility to design molecules for specific tasks, using a fully automatic global optimization setup employing genetic algorithms. As an example, we tune the two excitation wavelengths of a molecular switch backbone to arbitrarily pre-set values, by an automatic optimization of the substituent pattern.

  • 出版日期2011