Grant HillDr J. Grant Hill

Lecturer in Theoretical Chemistry

Tel: +44-(0)114-22-29392

Fax: +44-(0)114-22-29346



Biographical Sketch

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.

Professional Qualifications & Memberships


Teaching Qualifications

Certificate in Learning and Teaching (2015)

Research Keywords

Theoretical chemistry, Gaussian basis sets, aromaticity, intermolecular interactions, thermochemistry, ab initio spectroscopy

Teaching Keywords

Physical & Theoretical Chemistry

Selected Publications:

Research Interests

Research JGHMy research interests revolve around the 'how' and 'why' of Chemistry, particularly in terms of electronic structure. A fascination with this subject has led me to investigate, for example, how the aromaticity of organic molecules changes during the course of a pericyclic reaction, why various approximations in quantum mechanics affect calculated thermodynamics and spectroscopy, and how intermolecular interactions are responsible for the activity of selected anti-cancer pharmaceuticals and halogen bonding.

It often transpires that a convincing description of chemical systems requires a high level of accuracy, which may be out of reach with the existing tools of computational chemistry. This has motivated my interest in developing new tools that allow accurate calculations to be carried out on larger, more complex systems. Examples include a method for efficiently producing a balanced description of both the hydrogen bonding and pi-stacking in nucleic acid base pairs, ensuring that cutting edge calculations can be carried out on a wide variety of chemical elements through the design and optimisation of Gaussian basis sets, and techniques for exploiting the well-controlled behaviour of certain calculations to produce accurate thermochemical and spectroscopic data from first principles.

Although many of my research projects have been entirely theoretical, I have several on-going collaborations with experimental groups in areas such as intermolecular interactions and molecular reaction dynamics. The results of calculations carried out in my research group helps guide their work in the lab, and is often an invaluable step in interpreting the results.

Teaching Section

Physical Chemistry

Undergraduate Courses Taught

  • Chemical Energetics (Year 1)
    This segment examines the properties of gases and their basis in terms of the detailed motions of molecules and the interactions between them. Building on this knowledge we introduce the fundamental concepts of thermodynamics, in particular how energy can be converted from one form to another.
  • Intermolecular Forces and Liquids (Year 3)
    This segment 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. The course opens with a review of the forces between pairs of identical molecules that determine the properties of pure fluids, and closes with a review of the forces between pairs of unlike molecules that determine the properties of mixtures and solutions.
  • Quantum Chemistry (Year 4)
    This segment provides an overview of quantum mechanical modeling techniques as used in quantum chemistry calculations of molecular electronic structure.

Tutorial & Workshop Support

  • First Year General Tutorials.
  • Second Year Physical Chemistry Tutorials.
  • Third Year Workshops (Intermolecular Forces and Liquids).
  • Third Year Literature Review.

Laboratory Teaching

  • Third Year Advanced Physical Chemistry
  • Fourth Year Research Project

Journal articles

Conference proceedings papers