Ontology highlight
ABSTRACT:
SUBMITTER: Spicher S
PROVIDER: S-EPMC7267649 | biostudies-literature | 2020 Apr
REPOSITORIES: biostudies-literature
Spicher Sebastian S Grimme Stefan S
Angewandte Chemie (International ed. in English) 20200518 36
Modern chemistry seems to be unlimited in molecular size and elemental composition. Metal-organic frameworks or biological macromolecules involve complex architectures and a large variety of elements. Yet, a general and broadly applicable theoretical method to describe the structures and interactions of molecules beyond the 1000-atom size regime semi-quantitatively is not self-evident. For this purpose, a generic force field named GFN-FF is presented, which is completely newly developed to enabl ...[more]