Research Guides

Department of Chemistry University of Oxford

Professor Fernanda Duarte Gonzalez


Our research group utilises state-of-the-art computer simulation to study chemical and biological systems. A primary goal is to develop predictive models and computational methodologies to rationalise reaction mechanisms and facilitate the design of artificial catalysts. To a large extent, our work is motivated by features found in nature and the opportunities they provide for the design of new molecular structures.

Research interests: Computational Chemistry, Reaction Mechanisms, Organocatalysis, Biomimetic Catalysts, Physical Organic Chemistry and Enzyme Catalysis.

Techniques: ab initio (QM) approaches, Density Functional Theory (DFT), Molecular Dynamics (MD), Empirical Valence Bond (EVB), Hybrid QM/MM approaches.

Mechanistic Insights

We use computational chemistry to uncover the origins of regio/stereoselectivity in synthetically useful reactions. This information is used to derive new reactivity models and to design new catalysts. Applications include natural product characterisation, enantioselective catalysis and general understanding of reaction pathways.

Angew. Chem. Int. Ed2018, 57, 6198. DOI: 10.1002/anie.201802125
Angew. Chem. Int. Ed. 2017, 56, 1. DOI: 10.1002/anie.201701481
J. Am. Chem. Soc. 2016, 138, 10664. DOI: 10.1021/jacs.6b06277


Biomimetic and Asymmetric Catalysis

Non-covalent interactions are increasingly appreciated as a key factor in catalysis and self-assembly. We use computational methods to unravel the molecular properties of catalytic/ supramolecular systems in the condensed phase, providing crucial insights to guide new designs.

J. Am. Chem. Soc. 2017, 139, 8886. DOI: 10.1021/jacs.7b02468
Chem. Soc. Rev. 2016 45, 6093. DOI: 10.1039/C6CS00573J

Biological Systems

Nature is a rich source for new chemical reactions. We aim to understand the chemistry underlying enzyme catalysis and harness these insights for the (re)design of new biomimetic systems.

Proc. Natl. Acad. Sci. U.S.A 2018 DOI: pnas.1607817115
Chem. Sci. 2018, 9, 2655. DOI:10.1039/C7SC04905F
J. Am. Chem. Soc. 2015, 137, 9061. DOI: 10.1021/jacs.5b03945