A Neural-Network Controlled Dynamic Evolutionary Scheme for Global Molecular Geometry Optimization

@article{Styrcz2011ANC,
  title={A Neural-Network Controlled Dynamic Evolutionary Scheme for Global Molecular Geometry Optimization},
  author={Anna Styrcz and Janusz Mrozek and Grzegorz Mazur},
  journal={Applied Mathematics and Computer Science},
  year={2011},
  volume={21},
  pages={559-566}
}
Studying the molecular properties and reactivity of molecular systems requires, in a majority of cases, finding the geometric structure of a molecule corresponding to the (global) energy minimum. The issue is especially difficult in studies on nanoand biosystems. The difficulty arises from the fact that the number of local minima on the potential energy hypersurface is growing exponentially with the system size (Unger and Moult, 1993; Hendrickson, 1995; Wales, 1999). Thus, as one could suspect… CONTINUE READING