-
Article
Open AccessA deep learning framework for accurate reaction prediction and its application on high-throughput experimentation data
In recent years, it has been seen that artificial intelligence (AI) starts to bring revolutionary changes to chemical synthesis. However, the lack of suitable ways of representing chemical reactions and the sc...
-
Article
Reaction mechanism of organoselenium-catalyzed syn-dichlorination of alkenes: a DFT study
A new method for the syn-dichlorination of alkenes at room temperature has been proposed by Denmark et al. The method uses diselenide (PhSeSePh) as the precatalyst, benzyltriethylammonium chloride (BnEt3NCl) as t...
-
Article
Quantum chemistry studies of the catalysis mechanism differences between the two isoforms of glutamic acid decarboxylase
The production of gamma-aminobutyric acid (GABA) is catalyzed by two isoforms of glutamic acid decarboxylase (GAD), using pyridoxal 5′-phosphate (PLP) as the cofactor. Between the two enzymes, GAD67 accounts f...