Dr J. Grant Hill

School of Mathematical and Physical Sciences

Senior Lecturer in Theoretical Chemistry and Director of Teaching Operations

Level 1 coordinator

Dr G Hill
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+44 114 222 9392

Full contact details

Dr J. Grant Hill
School of Mathematical and Physical Sciences
Dainton Building
13 Brook Hill
S3 7HF

Dr. J. Grant Hill was a student at the University of York, obtaining an MChem degree in 2002 and a PhD in theoretical chemistry in 2006. He spent 2005-2008 as a postdoctoral researcher in the group of Dr. Jamie Platts at Cardiff University, and 2008-2010 at Washington State University in the group of Prof. Kirk Peterson.

After a temporary lectureship and short period as a Leadership Fellow at the University of Glasgow, he joined the University of Sheffield as a lecturer in 2014.

  • MRSC
  • FHEA
Research interests

My research interests revolve around the 'how' and 'why' of Chemistry, particularly in terms of theoretical electronic structure. Current areas of interest are outlined below:

Intermolecular interactions
Determining how molecules interact with each other provides fundamental insights into the function of biological systems, and the properties of crystals and other materials. My group use a combination of classical molecular dynamics, high-accuracy ab initio quantum chemistry, and energy decomposition (such as SAPT) to develop an understanding of the underlying nature of these interactions.

Theory development
To be able to study interesting chemistry, new theories and tools need to be implemented and improved. We have recently developed a new method for accurate determination of interaction energies in complexes comprising large numbers of molecules, which scales linearly with the number of molecules. We also design, develop and optimise Gaussian basis sets for molecular systems, allowing high-accuracy calculations to be carried out on heavy elements.

Machine learning
We are investigating ways to improve current quantum chemistry approaches using the latest techniques from computer science and statistics. Machine learning and artificial intelligence techniques are also used by my group in the design of novel molecules, reaction schemes and materials.


Journal articles


  • Hill J & Peterson KA (2023) Modern Basis Sets Across the Periodic Table In Yanez M & Boyd RJ (Ed.), Comprehensive Computational Chemistry (pp. 4-17). Elsevier Health Sciences RIS download Bibtex download

Conference proceedings papers


Teaching interests

Physical & Theoretical Chemistry

Teaching activities

Undergraduate and postgraduate taught modules

  • Diatomic molecules (Level 1)
    This course aims to equip students with the knowledge and skills necessary to interpret bonding in simple molecules. This involves discussing and applying models of chemical bonds, such as the Lewis model, valence bond theory and molecular orbital theory.
  • Polyatomic molecules (Level 1)
    This course aims to expand models of chemical structure and bonding to molecules consisting of more than two atoms, revealing the strengths and weaknesses of each model.
  • Intermolecular Forces and Liquids (Level 2)
    This lecture course explores the nature of the forces between molecules, principally in pairs, and to reconcile the consequences of these forces with the observed time-independent and time-dependent bulk and interfacial behaviour of liquids.
  • Quantum Chemistry (Level 4)
    This course provides an overview of quantum mechanical modeling techniques as used in quantum chemistry calculations of molecular electronic structure.
  • Quantum mechanics for chemists (Level 2)
    This component of the course is concerned with the origins and importance of quantum mechanics to chemists, followed by relatively simple models of the motion of molecules (translation, rotation and vibration - linking to spectroscopy).
  • Molecular modelling (Level 3)
    This module introduces theoretical modelling as methods to explain experimentally observed properties of molecules and materials, and to predict properties of new molecules. Both quantum chemical and classical molecular modelling techniques are introduced. Hands-on workshops give students an opportunity to put these methods into practice to investigate chemical systems.

Support Teaching:

  • Tutorials: Level 1 General Chemistry.
  • Chemistry projects: Level 3 Literature Review.

Laboratory Teaching:

  • Level 4 Research Project