Ontology highlight
ABSTRACT:
SUBMITTER: Kuliaev PO
PROVIDER: S-EPMC7043346 | biostudies-literature | 2020 Feb
REPOSITORIES: biostudies-literature
ChemCatChem 20191211 3
Optimization and execution of chemical reactions are to a large extend based on experience and chemical intuition of a chemist. The chemical intuition is rooted in the phenomenological Le Chatelier's principle that teaches us how to shift equilibrium by manipulating the reaction conditions. To access the underlying thermodynamic parameters and their condition-dependencies from the first principles is a challenge. Here, we present a theoretical approach to model non-standard free energies for a c ...[more]