Open AccessReNeGate: A Reaction Network Graph-Theoretical Tool for Automated Mechanistic Studies in Computational Homogeneous Catalysis
Author(s) -
Ali Hashemi,
Sana Bougueroua,
MariePierre Gaigeot,
Evgeny A. Pidko
Publication year - 2022
Publication title -
journal of chemical theory and computation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.001
H-Index - 185
eISSN - 1549-9626
pISSN - 1549-9618
DOI - 10.1021/acs.jctc.2c00404
Subject(s) - catalysis , chemical space , workflow , computer science , biochemical engineering , chemistry , homogeneous , chemical reaction , context (archaeology) , identification (biology) , biological system , combinatorial chemistry , organic chemistry , physics , drug discovery , statistical physics , database , paleontology , biochemistry , botany , engineering , biology