Advances in Sustainable Catalysis: A Computational Perspective.
Ontology highlight
ABSTRACT:
SUBMITTER: Quesne MG
PROVIDER: S-EPMC6473102 | biostudies-literature | 2019
REPOSITORIES: biostudies-literature
Publications
Advances in Sustainable Catalysis: A Computational Perspective.
Quesne Matthew G MG Silveri Fabrizio F de Leeuw Nora H NH Catlow C Richard A CRA
Frontiers in chemistry 20190412
The enormous challenge of moving our societies to a more sustainable future offers several exciting opportunities for computational chemists. The first principles approach to "catalysis by design" will enable new and much greener chemical routes to produce vital fuels and fine chemicals. This prospective outlines a wide variety of case studies to underscore how the use of theoretical techniques, from QM/MM to unrestricted DFT and periodic boundary conditions, can be applied to biocatalysis and t ...[more]
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