A global optimization perspective on molecular clusters.

ABSTRACT: Although there is a long history behind the idea of chemical structure, this is a key concept that continues to challenge chemists. Chemical structure is fundamental to understanding most of the properties of matter and its knowledge for complex systems requires the use of state-of-the-art techniques, either experimental or theoretical. From the theoretical view point, one needs to establish the interaction potential among the atoms or molecules of the system, which contains all the information regarding the energy landscape, and employ optimization algorithms to discover the relevant stationary points. In particular, global optimization methods are of major importance to search for the low-energy structures of molecular aggregates. We review the application of global optimization techniqu

SUBMITTER: Marques JM 

PROVIDER: S-EPMC5360898 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature