Virtually going green: The role of quantum computational chemistry in reducing pollution and toxicity in chemistry

Virtually going green: The role of quantum computational chemistry in reducing pollution and... AbstractContinuing advances in computational chemistry has permitted quantum mechanical calculation to assist in research in green chemistry and to contribute to the greening of chemical practice. Presented here are recent examples illustrating the contribution of computational quantum chemistry to green chemistry, including the possibility of using computation as a green alternative to experiments, but also illustrating contributions to greener catalysis and the search for greener solvents. Examples of applications of computation to ambitious projects for green synthetic chemistry using carbon dioxide are also presented. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Sciences Reviews de Gruyter

Virtually going green: The role of quantum computational chemistry in reducing pollution and toxicity in chemistry

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Publisher
De Gruyter
Copyright
© 2017 Walter de Gruyter GmbH, Berlin/Boston
ISSN
2365-6581
eISSN
2365-659X
D.O.I.
10.1515/psr-2017-0005
Publisher site
See Article on Publisher Site

Abstract

AbstractContinuing advances in computational chemistry has permitted quantum mechanical calculation to assist in research in green chemistry and to contribute to the greening of chemical practice. Presented here are recent examples illustrating the contribution of computational quantum chemistry to green chemistry, including the possibility of using computation as a green alternative to experiments, but also illustrating contributions to greener catalysis and the search for greener solvents. Examples of applications of computation to ambitious projects for green synthetic chemistry using carbon dioxide are also presented.

Journal

Physical Sciences Reviewsde Gruyter

Published: Jul 19, 2017

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