Finding Reaction Pathways of Type A + B → X: Toward Systematic Prediction of Reaction Mechanisms-Reference-Cited by-同舟云学术

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Finding Reaction Pathways of Type A + B → X: Toward Systematic Prediction of Reaction Mechanisms

Published:2011-07-06 Issue:8 Volume:7 Page:2335-2345
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Maeda Satoshi¹²,Morokuma Keiji²³

Affiliation:

1. The Hakubi Center, Kyoto University, Kyoto 606-8302, Japan

2. Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan

3. Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct200290m

Reference106 articles.

1. Symmetries of activated complexes

2. MINDO[modified intermediate neglect of differential overlap]/2 study of the Cope rearrangement

3. Structure of transition states in organic reactions. General theory and an application to the cyclobutene-butadiene isomerization using a semiempirical molecular orbital method

4. Theoretical studies of carbonyl photochemistry. I. ab initio potential energy surfaces for the photodissociation H2CO*→H + HCO

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