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VRAI-selectivity: calculation of selectivity beyond transition state theory

descriptionPublicationkeyboard_double_arrow_right Article 01 Jan 2021Embargo end date: 10 May 2021 United Kingdom English Publisher:Royal Society of Chemistry (RSC)Journal:Organic & Biomolecular Chemistry, volume 19, pages 3,940-3,947 (issn: 1477-0520, eissn: 1477-0539,

Authors: Lee, Sanha; Goodman, Jonathan M;

doi: 10.1039/d1ob00234a , 10.17863/cam.69636

pmid: 33949564

VRAI-selectivity: calculation of selectivity beyond transition state theory

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Abstract

We present the VRAI-selectivity program which predicts the major product and selectivity not only for transition-state controlled reactions but also for processes controlled by reaction dynamics.

Country

United Kingdom

Related Organizations

University of Cambridge
United Kingdom
University of Cambridge
United Kingdom
UNIVERSITY OF CAMBRIDGE
Yusuf Hamied Department of Chemistry University of Cambridge
United Kingdom
University of Cambridge
United Kingdom

Keywords

34 Chemical Sciences, 3406 Physical Chemistry

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Research data supporting "VRAI-Selectivity: Calculation of Selectivity Beyond Transition State Theory"
2022IsSupplementedBy
VRAI-selectivity software on GitHub
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