Hill, Grant - University of Sheffield - Department of Chemistry

个人简介

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 period with a Royal Society of Edinburgh personal research fellowship at the University of Glasgow, he joined the University of Sheffield as a lecturer in 2014.

研究领域

My 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.

近期论文

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Shaw RA, Hill J & Legon AC (2016) Halogen Bonding with Phosphine: Evidence for Mulliken Inner Complexes and the Importance of Relaxation Energy. The Journal of Physical Chemistry A, 120, 8461-8468. View this article in WRRO Hill J, Toulson BW, Alaniz JP & Murray C (2016) Near-UV photodissociation dynamics of CH2I2. Physical Chemistry Chemical Physics, 18, 11091-11103. View this article in WRRO Hill J, Anacker T & Friedrich J (2016) Optimized Basis Sets for the Environment in the Domain-Specific Basis Set Approach of the Incremental Scheme. Journal of Physical Chemistry A, 120(15), 2443-2458. View this article in WRRO Hill J & Kritikou S (2015) Auxiliary Basis Sets for Density Fitting in Explicitly Correlated Calculations: The Atoms H–Ar. Journal of Chemical Theory and Computation, 11, 5269-5276. View this article in WRRO Hill JG, Legón AC, Tew DP & Walker NR (2015) Halogen bonding in the gas phase: A comparison of the iodine bond in B…ICl and B…ICF3 for simple lewis bases B. Topics in Current Chemistry, 358, 43-78. Grant Hill J & Legon AC (2015) On the directionality and non-linearity of halogen and hydrogen bonds. Phys. Chem. Chem. Phys., 17(2), 858-867. View this article in WRRO Hill JG & Peterson KA (2014) Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the post-d main group elements Ga–Rn. Journal of Chemical Physics, 141. View this article in WRRO