John McGrady

John McGrady

Tutor in Chemistry; Professor in Computational Inorganic Chemistry

BA in Chemistry from the University of Oxford.
PhD from the Australian National University.
Lecturer and Senior Lecturer, University of York, 1997-2006
WestChem Professor, University of Glasgow, 2006-2009
Professor of Computational Inorganic Chemistry, University of Oxford, 2009-

My chemistry career started at St Catherine’s College in Oxford, where my tutor inspired me to try to understand chemical problems in terms of simple electronic structure models. After almost 20 years away from Oxford in locations as diverse as Australia, France, and Scotland, I returned to Oxford as a Fellow of New College in 2009. The college provides a welcoming environment where all are valued, and the interaction with many excellent undergraduate students has inspired new interests and areas of research.


I cover all aspects of Inorganic Chemistry at New College. Over the course of three years we cover all aspects of the periodic system, from the main block to the transition metals and the f-elements. My research interests in theoretical chemistry and electronic inevitably guide my teaching style, which places a strong emphasis on aspects of electronic structure that underpin chemical bonding and reactivity. We also cover various aspects of inorganic mechanism and spectroscopy. In the Department of Chemistry, I lecture on the following topics:
Year 2:    Electronic Structure of Molecules. A basic introduction to molecular orbital theory and its applications to chemistry.
Year 2:    Quantum Chemistry Supplementary Subject, Molecular Electronic Structure. A more detailed account of modern methods used to explore electronic structure.
Graduate:    Theory and Modelling in Chemical Sciences CDT, Basic principles of Quantum mechanics. A graduate level introduction to basic quantum mechanics.

Research Interests

Electronic structure of inorganic systems. 
Metal cluster complexes.
Molecular electronics.
Metal-metal bonds.

Selected Publications 

  • Yamamoto, T., Zeng, D., Kawakami, T., Arcisauskaite, V., Yata, K., Patino, M. A., Izumo, N.; McGrady, J.E., Kageyama, H. & Hayward, M. A. (2017). The role of π-blocking hydride ligands in a pressure-induced insulator-to-metal phase transition in SrVO2H. Nature Communications, 8(1), 1217. 
  • Jin, X., Arcisauskaite, V., McGrady, J. E. (2017). The structural landscape in 14-vertex clusters of silicon, M@Si14: when two bonding paradigms collide.. Dalton Transactions, 46(35), 11636. 
  • Arcisauskaite, V., Jin, X., Goicoechea, J. M., & McGrady, J. E. (2016). Electronic Properties of Endohedral Clusters of Group 14. In Structure and Bonding, 169, 181.
  • Arcisauskaite, V., Fijan, D., Spivak, M., Graaf, C. D., & McGrady, J. E. (2016). Biradical character in the ground state of [Mn@Si12]+: a DFT and CASPT2 study. Physical Chemistry Chemical Physics, 18(34), 24006.
  • Goicoechea, J. M., & McGrady, J. E. (2015). On the structural landscape in endohedral silicon and germanium clusters, M@Si12 and M@Ge12. Dalton Transactions, 44(15), 6755.
  • Espinoza-Quintero, G., Duckworth, J. C. A., Myers, W. K., McGrady, J. E., & Goicoechea, J. M. (2014). Synthesis and characterization of [Ru@Ge12]3-: an endohedral 3-connected cluster. J Am Chem Soc, 136(4), 1210.
  • McGrady, J. E. (2013). Metal-Metal Bonding. In Comprehensive Inorganic Chemistry II (Second Edition): From Elements to Applications (Vol. 9, pp. 321-340). 
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