RDB-TS: A Reaction Database for Transition State Information from quantum chemical calculations

Reference
NORTE-01-0145-FEDER-031689 (Projetos I&D em Co-Promoção)
Contractor
FCT | Fundação para a Ciência e a Tecnologia
CALG Principal Investigator
Alberto José Gonçalves Carvalho Proença
Research Group
CST
Period
2018-2021
Abstract:
The project aims to develop a Reaction DataBase with Transition State information, RDB-TS. A web portal will offer a comprehensive and open-access information on TS structures,obtained by quantum mechanics calculations from a wide range of scientific fields,namely organic and inorganic chemistry and enzymology. This structured information will be available for computational analyses, providing key resources in the identification,classification and comparative analysis of TS structures.
Funded By: