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Advances in Sustainable Catalysis: A Computational Perspective
2019
Frontiers in Chemistry
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
doi:10.3389/fchem.2019.00182
pmid:31032245
pmcid:PMC6473102
fatcat:knejnprufzaptnqb2fyxm5ufyq