Language:

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

Chemistry : a European journal, 2014-12, Vol.20 (50), p.16432-16441 [Peer Reviewed Journal]

2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim ;2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. ;ISSN: 0947-6539 ;EISSN: 1521-3765 ;DOI: 10.1002/chem.201404725 ;PMID: 25345971 ;CODEN: CEUJED

Full text available

Citations Cited by

Actions
1. Add to My Research
2. Remove from My Research
3. E-mail
4. Print
5. Permalink
6. Citation
7. EasyBib
8. EndNote
9. RefWorks
10. Delicious
11. Export RIS
12. Export BibTeX

Title:
Combining Experimental and Computational Studies to Understand and Predict Reactivities of Relevance to Homogeneous Catalysis
Author: Tsang, Althea S.-K. ; Sanhueza, Italo A. ; Schoenebeck, Franziska
Subjects: Catalysis ; Chemistry Techniques, Synthetic - methods ; Computation ; Computational chemistry ; Computer programs ; Computer-Aided Design ; design ; homogeneous catalysis ; Models, Chemical ; Models, Molecular ; Molecular Conformation ; reaction mechanisms ; Readers ; Showcases ; synthesis
Is Part Of: Chemistry : a European journal, 2014-12, Vol.20 (50), p.16432-16441
Description: 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. Reactions by design: This article provides the primarily experimental reader with a brief and basic overview of available concepts in computational chemistry that are useful for the investigation of reactivity. Some of the challenges and opportunities when implementing computational tools in mechanistic studies are also discussed.
Publisher: Weinheim: WILEY-VCH Verlag
Language: English
Identifier: ISSN: 0947-6539
EISSN: 1521-3765
DOI: 10.1002/chem.201404725
PMID: 25345971
CODEN: CEUJED
Source: MEDLINE
Alma/SFX Local Collection

Back to results list


INSPIRE LIBRARY - TON DUC THANG UNIVERSITY	(84-028) 37 755 057	Feedback
19 Nguyen Huu Tho St. Dist.7, HCM	thuvien@tdtu.edu.vn	Feedback

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

2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim ;2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. ;ISSN: 0947-6539 ;EISSN: 1521-3765 ;DOI: 10.1002/chem.201404725 ;PMID: 25345971 ;CODEN: CEUJED

Searching Remote Databases, Please Wait