Combining Experimental and Computational Studies to Understand and Predict Reactivities of Relevance to Homogeneous Catalysis

Autor:	Franziska Schoenebeck, Italo A. Sanhueza, Althea S.-K. Tsang
Rok vydání:	2014
Předmět:	Models Molecular Reaction mechanism Chemistry Organic Chemistry Molecular Conformation Homogeneous catalysis Chemistry Techniques Synthetic General Chemistry Combinatorial chemistry Catalysis Models Chemical Computer-Aided Design Reactivity (chemistry) Relevance (information retrieval) Biochemical engineering
Zdroj:	Chemistry - A European Journal. 20:16432-16441
ISSN:	0947-6539
DOI:	10.1002/chem.201404725
Popis:	This article showcases three major uses of computational chemistry in reactivity studies: the application after, in combination with, and before experiment. Following a brief introduction of suitable computational tools, challenges and opportunities in the implementation of computational chemistry in reactivity studies are discussed, exemplified with selected case studies from our and other laboratories.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7645022c00e83419ba9f9e5822da583b https://doi.org/10.1002/chem.201404725 Zobrazit plný text záznamu Plný text ve formátu PDF Plný text ve formátu HTML
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