Hill, J. Grant, Dr

Dr J. Grant Hill

School of Mathematical and Physical Sciences

Senior Lecturer in Theoretical Chemistry

Chemistry Programme Lead

Digital Experience Lead

grant.hill@sheffield.ac.uk
+44 114 222 9392

Dainton Building

Full contact details

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

Profile

Dr J. Grant Hill is a Senior Lecturer in theoretical chemistry, with primary research interests in the use of machine learning and other computational techniques to discover and analyse new molecules and materials. This is divided into two major strands, the development and application of new techniques in computational chemistry, and the development of self-driving labs for optimal formulations. The latter is conducted in collaboration both with research groups at the University of ��«Ӱҵ and with multinational companies.

Grant has an MChem (2002) and PhD (2006) from the University of York. 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 a Royal Society of Edinburgh Fellowship at the University of Glasgow, he joined the University of ��«Ӱҵ in 2014. He was promoted to Senior Lecturer in 2022.

He is a member of the advisory board for the University of ��«Ӱҵ's Centre for Machine Intelligence. He is also recognised for his teaching of physical chemistry, winning the University's Education Award in the category of Teaching Practice: Science in 2024. He also produced a series of video tutorials for "Atkins' Physical Chemistry", which can be accessed in the ebook version of the text, available from Oxford University Press.

Qualifications

MRSC
FHEA

Research interests

Grant's research interests revolve around the 'how' and 'why' of Chemistry, particularly in terms of discovery and insights into new molecules, product formulations and materials. Current areas of interest are outlined below:

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 & data science
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. We also apply data science techniques to uncover trends and find physical insights in large chemical datasets (including a collaboration with the Cambridge Crystallographic Data Centre).

Self-driving labs
Working with other research groups and non-academic partners, we are using theoretical chemistry, AI and computer control to help develop self-driving labs. We take a "closed-loop" approach where automated experimental results are used to re-train models that predict which experiment to perform next.

Publications

Journal articles

Hill AN, Meijer AJHM & Hill JG (2022) . The Journal of Physical Chemistry A.
Shaw R & Hill J (2021) . The Journal of Open Source Software, 6, 3039-3039.
Alkorta I, Hill J & Legon A (2020) . Physical Chemistry Chemical Physics.
Ambrose B, Willmott M, Johnston-Wood T, Shaw RA, Hill JG & Craggs TD (2020) . Biophysical Journal, 118(3), 615a-615a.
Shaw RA & Hill JG (2019) . Journal of Chemical Theory and Computation.
Smallwood ZM, Davis MF, Hill JG, James LJR & Portius P (2019) . Inorganic Chemistry, 58(7), 4583-4591.
Shaw R & Hill J (2019) . Inorganics, 7(19).
Hill J & Legon AC (2018) . International Journal of Quantum Chemistry.
Peterson K & Hill J (2018) . Annual reports in computational chemistry, 14(2018), 47-75.
Singh SK, Joshi PR, Shaw R, Hill G & Das A (2018) . Physical Chemistry Chemical Physics, 20(27), 18361-18373.
Shaw RA & Hill J (2018) . Molecular Physics.
Vasiliu M, Hill J, Peterson KA & Dixon DA (2018) . The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 122(1), 316-327.
Sun Z, Moore KB, Hill JG, Peterson KA, Schaefer HF & Hoffmann R (2018) . The journal of physical chemistry. B, 122(13), 3339-3353.
Hill J & Peterson KA (2017) . Journal of Chemical Physics, 147.
Kapnas KM, Toulson BW, Foreman ES, Block SA, Hill J & Murray C (2017) . Physical Chemistry Chemical Physics, 19(46), 31039-31053.
Hill J & Legon AC (2017) . Crystals, 7(9).
Shaw RA & Hill J (2017) . Journal of Chemical Physics, 147.
Shaw RA & Hill JG (2017) . Journal of Chemical Theory and Computation, 13(4), 1691-1698.
Kumar S, Singh SK, Vaishnav JK, Hill J & Das A (2017) . ChemPhysChem, 18(7), 828-838.
Shaw RA, Hill J & Legon AC (2016) . Journal of Physical Chemistry A, 120(42), 8461-8468.
Toulson BW, Alaniz JP, Hill J & Murray C (2016) . Physical Chemistry Chemical Physics, 18(16), 11091-11103.
Anacker T, Hill J & Friedrich J (2016) . Journal of Physical Chemistry A, 120(15), 2443-2458.
Kritikou S & Hill JG (2015) . Journal of Chemical Theory and Computation, 11(11), 5269-5276.
Hill JG, Legón AC, Tew DP & Walker NR (2015) . Topics in Current Chemistry, 358, 43-78.
Hill JG & Peterson KA (2014) . Journal of Chemical Physics, 141(9).
Hill JG (2014) . Physical Chemistry Chemical Physics, 16(36), 19137-19140.
Hill JG & Bucher G (2014) . The Journal of Physical Chemistry A, 118, 2332-2332.
Sovago I, Gutmann MJ, Hill JG, Senn HM, Thomas LH, Wilson CC & Farrugia LJ (2014) . Crystal Growth & Design, 14, 1227-1239.
Hill JG & Das A (2014) . Physical Chemistry Chemical Physics, 16, 11754-11762.
Hill JG (2013) . JOURNAL OF COMPUTATIONAL CHEMISTRY, 34(25), 2168-2177.
Bross DH, Hill JG, Werner H-J & Peterson KA (2013) . JOURNAL OF CHEMICAL PHYSICS, 139(9).
Hill JG, Mitrushchenkov AO & Peterson KA (2013) . JOURNAL OF CHEMICAL PHYSICS, 138(13).
Hill JG & Hu X (2013) . CHEMISTRY-A EUROPEAN JOURNAL, 19(11), 3620-3628.
Hill JG (2013) . INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 113(1), 21-34.
Platts JA, Hill JG, Riley KE, Rezac J & Hobza P (2013) . JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9(1), 330-337.
Riley KE, Platts JA, Rezac J, Hobza P & Hill JG (2012) . JOURNAL OF PHYSICAL CHEMISTRY A, 116(16), 4159-4169.
Hill JG & Peterson KA (2012) . JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8(2), 518-526.
Hill JG, Mitrushchenkov A, Yousaf KE & Peterson KA (2011) . JOURNAL OF CHEMICAL PHYSICS, 135(14).
Feller D, Peterson KA & Hill JG (2011) . JOURNAL OF CHEMICAL PHYSICS, 135(4).
Hill JG (2011) . JOURNAL OF CHEMICAL PHYSICS, 135(4).
Peterson KA, Krause C, Stoll H, Hill JG & Werner H-J (2011) . MOLECULAR PHYSICS, 109(22), 2607-2623.
Feller D, Peterson KA & Hill JG (2010) . JOURNAL OF CHEMICAL PHYSICS, 133(18).
Gkionis K, Hicks M, Robertazzi A, Hill JG & Platts JA (2010) , 723-742.
Black L, Purnell P & Hill J (2010) . Advances in Applied Ceramics, 109(5), 253-259.
Black L, Purnell P & Hill J (2010) Current themes in cement research. Textile History, 41(1), 253-259.
Hill JG, Mazumder S & Peterson KA (2010) . JOURNAL OF CHEMICAL PHYSICS, 132(5).
Platts JA & Hill JG (2010) . MOLECULAR PHYSICS, 108(11), 1497-1504.
Hill JG & Peterson KA (2010) . PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12(35), 10460-10468.
Hill JG, Peterson KA, Knizia G & Werner H-J (2009) . JOURNAL OF CHEMICAL PHYSICS, 131(19).
Hill JG & Platts JA (2009) . CHEMICAL PHYSICS LETTERS, 479(4-6), 279-283.
Gkionis K, Hill JG, Oldfield SP & Platts JA (2009) . JOURNAL OF MOLECULAR MODELING, 15(9), 1051-1060.
Hill JG & Platts JA (2009) . JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5(3), 500-505.
Hill JG, Cooper DL & Karadakov PB (2008) . JOURNAL OF PHYSICAL CHEMISTRY A, 112(50), 12823-12828.
Hill JG & Platts JA (2008) . JOURNAL OF CHEMICAL PHYSICS, 129(13).
Gkionis K, Platts JA & Hill JG (2008) . INORGANIC CHEMISTRY, 47(9), 3893-3902.
Hill JG & Platts JA (2008) . JOURNAL OF CHEMICAL PHYSICS, 128(4).
Hill JG & Platts JA (2008) . PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10(19), 2785-2791.
Wong HS, Buenfeld NR, Hill J & Harris AW (2007) . Advances in Cement Research, 19(1), 35-46.
Hill JG & Platts JA (2007) . JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 3(1), 80-85.
Hill JG, Cooper DL & Karadakov PB (2006) . JOURNAL OF PHYSICAL CHEMISTRY A, 110(25), 7913-7917.
Hill J, Harris AW, Manning M, Chambers A & Swanton SW (2006) . Waste Management, 26(7), 758-768.
Hill JG, Karadakov PB & Cooper DL (2006) . Theoretical Chemistry Accounts, 115(4), 212-220.
Hill JG, Karadakov PB & Cooper DL (2006) . MOLECULAR PHYSICS, 104(5-7), 677-680.
Hill JG, Platts JA & Werner H-J (2006) . PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 8(35), 4072-4078.
Byars EA & Pilakoutas K (2002) Advances in Concrete Technology Research at the Centre for Cement and Concrete, University of ��«Ӱҵ. Concrete, 36, 47-49.
Davies ML, Halford-Maw PA, Hill J, Tinsley MR, Johnson BR, Scott SK, Kiss IZ & Gáspár V (2000) . The Journal of Physical Chemistry A, 104(44), 9944-9952.
Hill J () . Journal of Chemical Physics.
Shaw R & Hill J () BasisOpt: a Python package for quantum chemistry basis set optimization. The Journal of Chemical Physics.
Nash H, Shaw RA & Hill J () Correlation consistent auxiliary basis sets in density fitting Hartree-Fock. The atoms sodium through argon revisited.. Journal of Computational Chemistry.
Hill J & Legon AC () Radial Potential Energy Functions of Linear Halogen-bonded Complexes YX…ClF, (YX = FB, OC, SC, N2) and the Effects of Substituting X by Second-row Analogues: Mulliken Inner and Outer complexes.. Journal of Physical Chemistry A.
Grant Hill J & Legon AC () . Physical Chemistry Chemical Physics, 17(2), 858-867.
Shaw R, Johnston-Wood T, Ambrose B, Craggs T & Hill J () . Journal of Chemical Theory and Computation.
Hill J & Shaw R () Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements. Journal of Chemical Physics.

Chapters

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

Conference proceedings papers

Karadakov PB, Hill JG & Cooper DL (2007) . FARADAY DISCUSSIONS, Vol. 135 (pp 285-297)

Reports

Hill J & Hill A (2021)

Teaching interests: Physical & theoretical chemistry
Active learning in the lecture environment

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.
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.
Methods and Models in Theoretical Chemistry (Level 4). This course provides an overview of quantum mechanical modeling techniques as used in quantum chemistry calculations of molecular electronic structure. It also features hands-on workshops for students to explore how the methods work in practice.

Support Teaching:

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

Laboratory Teaching:

Level 4 Research Project

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School of Mathematical and Physical Sciences

School of Mathematical and Physical Sciences

Dr J. Grant Hill

Journal articles

Chapters

Conference proceedings papers

Reports

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