Advances in Sustainable Catalysis: A Computational Perspective

@inproceedings{Quesne2019AdvancesIS,
  title={Advances in Sustainable Catalysis: A Computational Perspective},
  author={Matthew G Quesne and Fabrizio Silveri and Nora H de Leeuw and C. Richard A. Catlow},
  booktitle={Front. Chem.},
  year={2019}
}
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… CONTINUE READING

References

Publications referenced by this paper.
SHOWING 1-10 OF 292 REFERENCES

An Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment.

  • Journal of chemical theory and computation
  • 2018
VIEW 6 EXCERPTS
HIGHLY INFLUENTIAL

Origin of the regioselective fatty-acid hydroxylation versus decarboxylation by a cytochrome P450 Peroxygenase: what drives the reaction to biofuel production? Chemistry

A. S. Faponle, M. G. Quesne, S. P. de Visser
  • 2016
VIEW 5 EXCERPTS
HIGHLY INFLUENTIAL

Advances in theory and their application within the field of zeolite chemistry

V. Van Speybroeck, K. Hemelsoet, +3 authors C.R.A. Catlow
  • Chem. Soc. Rev. 44, 7044–7111. doi: 10.1039/ C5CS00029G
  • 2015
VIEW 4 EXCERPTS
HIGHLY INFLUENTIAL

Drug metabolism by cytochrome P450 enzymes: what distinguishes the Frontiers in Chemistry

L. Ji, A. S. Faponle, +3 authors A Franke
  • 2015
VIEW 6 EXCERPTS
HIGHLY INFLUENTIAL

Computational modelling of oxygenation processes in enzymes and biomimetic model complexes

S. P. de Visser, M. G. Quesne, B. Martin, P. Comba, U. Ryde
  • Chem. Commun
  • 2014
VIEW 4 EXCERPTS
HIGHLY INFLUENTIAL

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