Jeremy Harvey

Born March 23, 1969 in Wilmslow, Great Britain

Professor of Quantum Chemistry, Department of Chemistry, KU Leuven, Leuven, Belgium (2014–). Lecturer, Reader and Professor of Chemistry, School of Chemistry, University of Bristol, UK (1999– 2014).

Email:jeremy.harvey@kuleuven.be
WWW: external link

Alexander von Humboldt Fellow (1995–1997); Corday-Morgan Prize, Royal Society of Chemistry (2006); Professor Invité Université Montpellier (2008); Dirac Medal, WATOC (2009).

Author of:

More than 200 scientific articles and book chapters.
Introductory textbook “Computational Chemistry”, Oxford Chemistry Primer, 2018.

Important Contributions:

• Study of non-adiabatic chemical reactivity, in particular the mechanisms and kinetics of chemical reactions involving changes in spin state

  Efficient techniques for locating intersections between potential energy surfaces of different spin.
  Development and application of non-adiabatic transition state theory.
  Application to systems ranging from triatomic molecules to complex organometallic and bioinorganic transition metal compounds.

• Chemical reaction mechanisms and kinetics in organic and organometallic chemistry, including homogeneous catalysis

  Study of many important chemical transformations, in close collaboration with experimental colleagues. Systems studied include in particular organocatalytic reactions, organometallic catalysis.
  Extensive use of accurate ab initio correlated calculations in order to benchmark density functional theory.
  Structure-reactivity relationships.
  Detailed attention to the methodology for treating solvation, contribution of entropic and other thermal effects, and to the modelling of overall chemical kinetics in complex mechanisms.

• Structure and reactivity in enzymatic systems, with a focus on bioinorganic chemistry

  Development of efficient hybrid quantum-mechanical/molecular-mechanical (QM/MM) methodology for study of enzymatic systems with accurate ab initio or DFT methods.
  Application to metalloenzymes and other biomolecular systems.
  Study of principles of biological catalysis, in particular the effect of multiple conformers.

• Reaction dynamics in complex systems

  Classical trajectory and statistical mechanics methods applied to gas-phase unimolecular and bimolecular reactions, as well as to reactivity in solution.
  Use of ab initio direct dynamics including QM/MM direct dynamics.
  Development of the empirical valence bond (EVB) method for accurate description of potential energy surfaces and applications to reactions in solution.