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
+44 114 222 9392
Dainton Building
Full contact details
Dr J. Grant Hill
School of Mathematical and Physical Sciences
Dainton Building
13 Brook Hill
Sheffield
S3 7HF
School of Mathematical and Physical Sciences
Dainton Building
13 Brook Hill
Sheffield
S3 7HF
- Profile
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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 Sheffield 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 Sheffield in 2014. He was promoted to Senior Lecturer in 2022.
He is a member of the advisory board for the University of Sheffield'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
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- MRSC
- FHEA
- Research interests
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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
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Journal articles
- Correlation consistent basis sets and core polarization potentials for Al–Ar with ccECP pseudopotentials. The Journal of Physical Chemistry A.
- libecpint: A C++ library for the efficient evaluation of integrals over effective core potentials. The Journal of Open Source Software, 6, 3039-3039.
- An ab initio investigation of alkali-metal non-covalent bonds BLiR and BNaR (R = F, H or CH3) formed with simple Lewis bases B: The relative inductive effects of F, H and CH3. Physical Chemistry Chemical Physics. View this article in WRRO
- Below the FRET Limit: A New Quantitative Single-Molecule Tool for Measuring Short-Range (0-3 NM) Biomolecular Conformations. Biophysical Journal, 118(3), 615a-615a.
- A linear-scaling method for noncovalent interactions : an efficient combination of absolutely localized molecular orbitals and a local random phase approximation approach. Journal of Chemical Theory and Computation. View this article in WRRO
- Syntheses, Structures, and Infrared Spectra of the Hexa(cyanido) Complexes of Silicon, Germanium, and Tin. Inorganic Chemistry, 58(7), 4583-4591. View this article in WRRO
- A Simple Model for Halogen Bond Interaction Energies. Inorganics, 7(19). View this article in WRRO
- Nonbonding pairs in cyclic thioethers: Electrostatic modeling and ab initio calculations for complexes of 2,5‐dihydrothiophene, thietane, and thiirane with hydrogen fluoride. International Journal of Quantum Chemistry. View this article in WRRO
- On the development of accurate Gaussian basis sets for f-block elements. Annual reports in computational chemistry, 14(2018), 47-75. View this article in WRRO
- Interplay between hydrogen bond and n→π* interaction in an analgesic drug salicin. Physical Chemistry Chemical Physics, 20(27), 18361-18373. View this article in WRRO
- Midbond basis functions for weakly bound complexes. Molecular Physics. View this article in WRRO
- Structures and Heats of Formation of Simple Alkaline Earth Metal Compounds II: Fluorides, Chlorides, Oxides, and Hydroxides for Ba, Sr, and Ra. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 122(1), 316-327. View this article in WRRO
- Alkali-Metal Trihalides: M+X3- Ion Pair or MX-X2 Complex?. The journal of physical chemistry. B, 122(13), 3339-3353. View this article in WRRO
- Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements. Journal of Chemical Physics, 147. View this article in WRRO
- UV photodissociation dynamics of CHI2Cl and its role as a photolytic precursor for a chlorinated Criegee intermediate. Physical Chemistry Chemical Physics, 19(46), 31039-31053. View this article in WRRO
- Electrostatic potential and a simple extended electric dipole model of hydrogen fluoride as probes of non-bonding electron pairs in the cyclic ethers 2,5- dihydrofuran, oxetane and oxirane. Crystals, 7(9). View this article in WRRO
- Prescreening and efficiency in the evaluation of integrals over ab initio effective core potentials. Journal of Chemical Physics, 147. View this article in WRRO
- Approaching the Hartree-Fock Limit Through the CABS Singles Correction and Auxiliary Basis Sets. Journal of Chemical Theory and Computation, 13(4), 1691-1698. View this article in WRRO
- Interplay among Electrostatic, Dispersion, and Steric Interactions: Spectroscopy and Quantum Chemical Calculations of π-Hydrogen Bonded Complexes. ChemPhysChem, 18(7), 828-838. View this article in WRRO
- Halogen Bonding with Phosphine: Evidence for Mulliken Inner Complexes and the Importance of Relaxation Energy. Journal of Physical Chemistry A, 120(42), 8461-8468. View this article in WRRO
- Near-UV photodissociation dynamics of CH2I2. Physical Chemistry Chemical Physics, 18(16), 11091-11103. View this article in WRRO
- 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
- Auxiliary Basis Sets for Density Fitting in Explicitly Correlated Calculations: The Atoms H–Ar. Journal of Chemical Theory and Computation, 11(11), 5269-5276. View this article in WRRO
- 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.
- 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(9). View this article in WRRO
- The halogen bond in thiirane..ClF: An example of a Mulliken inner complex. Physical Chemistry Chemical Physics, 16(36), 19137-19140.
- (π*,σ*), (σ*,π*) and Rydberg Triplet Excited States of Hydrogen Peroxide and Other Molecules Bearing Two Adjacent Heteroatoms. The Journal of Physical Chemistry A, 118, 2332-2332.
- Experimental Electron Density and Neutron Diffraction Studies on the Polymorphs of Sulfathiazole. Crystal Growth & Design, 14, 1227-1239. View this article in WRRO
- Interaction in the indole⋯imidazole heterodimer: structure, Franck–Condon analysis and energy decomposition. Physical Chemistry Chemical Physics, 16, 11754-11762.
- Auxiliary basis sets for density-fitting second-order MOller-Plesset perturbation theory: Weighted core-valence correlation consistent basis sets for the 4d elements Y-Pd. JOURNAL OF COMPUTATIONAL CHEMISTRY, 34(25), 2168-2177.
- Explicitly correlated composite thermochemistry of transition metal species. JOURNAL OF CHEMICAL PHYSICS, 139(9).
- Ab initio ro-vibrational spectroscopy of the group 11 cyanides: CuCN, AgCN, and AuCN. JOURNAL OF CHEMICAL PHYSICS, 138(13).
- Theoretical Insights into the Nature of Halogen Bonding in Prereactive Complexes. CHEMISTRY-A EUROPEAN JOURNAL, 19(11), 3620-3628. View this article in WRRO
- Gaussian basis sets for molecular applications. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 113(1), 21-34.
- Basis Set Dependence of Interaction Energies Computed Using Composite Post-MP2 Methods. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9(1), 330-337.
- Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions. JOURNAL OF PHYSICAL CHEMISTRY A, 116(16), 4159-4169.
- Explicitly Correlated Coupled Cluster Calculations for Molecules Containing Group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) Elements: Optimized Complementary Auxiliary Basis Sets for Valence and Core-Valence Basis Sets. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8(2), 518-526.
- Accurate ab initio ro-vibronic spectroscopy of the (X)over-tilde(2)Pi CCN radical using explicitly correlated methods. JOURNAL OF CHEMICAL PHYSICS, 135(14).
- On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies. JOURNAL OF CHEMICAL PHYSICS, 135(4).
- Auxiliary basis sets for density fitting second-order Moller-Plesset perturbation theory: Correlation consistent basis sets for the 5d elements Hf-Pt. JOURNAL OF CHEMICAL PHYSICS, 135(4).
- Application of explicitly correlated coupled-cluster methods to molecules containing post-3d main group elements. MOLECULAR PHYSICS, 109(22), 2607-2623.
- Calibration study of the CCSD(T)-F12a/b methods for C-2 and small hydrocarbons. JOURNAL OF CHEMICAL PHYSICS, 133(18).
- Platinum Complexes as Anti-Cancer Drugs: Modeling of Structure, Activation and Function, 723-742.
- Current themes in cement research. Advances in Applied Ceramics, 109(5), 253-259.
- Current themes in cement research. Textile History, 41(1), 253-259.
- Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B-Ne and Al-Ar. JOURNAL OF CHEMICAL PHYSICS, 132(5).
- Non-covalent interactions using local correlation methods: energy partitioning, geometry optimisation and harmonic frequency calculations. MOLECULAR PHYSICS, 108(11), 1497-1504.
- Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core-valence basis sets for Li, Be, Na, and Mg. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12(35), 10460-10468.
- Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets. JOURNAL OF CHEMICAL PHYSICS, 131(19).
- Local electron correlation descriptions of the intermolecular stacking interactions between aromatic intercalators and nucleic acids. CHEMICAL PHYSICS LETTERS, 479(4-6), 279-283.
- Performance of Becke's half-and-half functional for non-covalent interactions: energetics, geometries and electron densities. JOURNAL OF MOLECULAR MODELING, 15(9), 1051-1060.
- Auxiliary Basis Sets for Density-Fitted MP2 Calculations: Correlation-Consistent Basis Sets for the 4d Elements. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5(3), 500-505.
- Spin-Coupled Description of Aromaticity in the Retro Diels-Alder Reaction of Norbornene. JOURNAL OF PHYSICAL CHEMISTRY A, 112(50), 12823-12828.
- Calculating interaction energies in transition metal complexes with local electron correlation methods. JOURNAL OF CHEMICAL PHYSICS, 129(13).
- Insights into DNA binding of ruthenium arene complexes: Role of hydrogen bonding and pi stacking. INORGANIC CHEMISTRY, 47(9), 3893-3902.
- Auxiliary basis sets for density fitting-MP2 calculations: Nonrelativistic triple-zeta all-electron correlation consistent basis sets for the 3d elements Sc-Zn. JOURNAL OF CHEMICAL PHYSICS, 128(4).
- Calculating stacking interactions in nucleic acid base-pair steps using spin-component scaling and local second order Moller-Plesset perturbation theory. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10(19), 2785-2791.
- Mass transport properties of mature wasteform grouts. Advances in Cement Research, 19(1), 35-46.
- Spin-component scaling methods for weak and stacking interactions. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 3(1), 80-85.
- Modern valence-bond-like representations of selected D-6h "aromatic" rings. JOURNAL OF PHYSICAL CHEMISTRY A, 110(25), 7913-7917.
- The effect of sodium chloride on the dissolution of calcium silicate hydrate gels. Waste Management, 26(7), 758-768.
- A spin-coupled study of the Claisen rearrangement of allyl vinyl ether. Theoretical Chemistry Accounts, 115(4), 212-220.
- The spin-coupled picture of clamped benzenes. MOLECULAR PHYSICS, 104(5-7), 677-680.
- Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 8(35), 4072-4078.
- Advances in Concrete Technology Research at the Centre for Cement and Concrete, University of Sheffield. Concrete, 36, 47-49.
- Control of Chaos in Combustion Reactions. The Journal of Physical Chemistry A, 104(44), 9944-9952.
- Diffuse basis functions for explicitly correlated calculations on the heavy p-block: aug-cc-pVnZ-PP-F12 sets for Ga–Kr, In–Xe,
and Tl–Rn. Journal of Chemical Physics.
- BasisOpt: a Python package for quantum chemistry basis set optimization. The Journal of Chemical Physics.
- Correlation consistent auxiliary basis sets in density fitting Hartree-Fock. The atoms sodium through argon revisited.. Journal of Computational Chemistry.
- 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.
- On the directionality and non-linearity of halogen and hydrogen bonds. Physical Chemistry Chemical Physics, 17(2), 858-867. View this article in WRRO
- CHARMM-DYES: Parameterization of fluorescent dyes for use with the CHARMM force field. Journal of Chemical Theory and Computation.
- 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
- 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
- The unusual electronic mechanism of the [1,5] hydrogen shift in (Z)-1,3-pentadiene predicted by modern valence bond theory. FARADAY DISCUSSIONS, Vol. 135 (pp 285-297)
Reports
- Correlation consistent basis sets and core polarization potentials for Al–Ar with ccECP pseudopotentials. The Journal of Physical Chemistry A.
- Teaching interests
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Physical & theoretical chemistry
Active learning in the lecture environment
- Teaching activities
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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