Transition state geometry prediction using molecular group contributions-Reference-Cited by-同舟云学术

Transition state geometry prediction using molecular group contributions

Published:2015 Issue:48 Volume:17 Page:32173-32182
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Bhoorasingh Pierre L.¹²³^ORCID,West Richard H.¹²³^ORCID

Affiliation:

1. Northeastern University

2. Boston

3. USA

Abstract

Geometries of reaction transition states can be predicted accurately using group-contribution scheme with data arranged in a hierarchical tree database.

Funder

American Chemical Society Petroleum Research Fund

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP04706D

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