Exploration of Reaction Pathways and Chemical Transformation Networks

Autor:	Simm, Gregor N., Vaucher, Alain C., Reiher, Markus
Rok vydání:	2018
Předmět:	Physics - Chemical Physics Condensed Matter - Materials Science Physics - Computational Physics
Zdroj:	J. Phys. Chem. A 123 (2019) 385-399
Druh dokumentu:	Working Paper
DOI:	10.1021/acs.jpca.8b10007
Popis:	For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These approaches differ in their application range, the level of completeness of the exploration, as well as the amount of heuristics and human intervention required. Here, we describe and compare the different approaches based on these criteria. Future directions leveraging the strengths of chemical heuristics, human interaction, and physical rigor are discussed. Comment: 48 pages, 4 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1810.07490 Zobrazit plný text záznamu View this record from Arxiv