Dr J. Grant Hill
Lecturer in Theoretical Chemistry
Telephone: +44 (0) 114 222 9392
|Hill Group Website
Correlation Consistent Basis Set Repository
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
Theoretical chemistry, Gaussian basis sets, aromaticity, intermolecular interactions, thermochemistry, ab initio spectroscopy
Physical & Theoretical Chemistry
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.
Undergraduate and postgraduate taught modules
- Smallwood ZM, Davis MF, Hill JG, James LJR & Portius P (2019) Syntheses, Structures, and Infrared Spectra of the Hexa(cyanido) Complexes of Silicon, Germanium, and Tin. Inorganic Chemistry. View this article in WRRO
- Shaw R & Hill J (2019) A Simple Model for Halogen Bond Interaction Energies. Inorganics, 7(19). View this article in WRRO
- Hill J & Legon AC (2018) 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
- Peterson K & Hill J (2018) On the development of accurate Gaussian basis sets for f-block elements. Annual reports in computational chemistry. View this article in WRRO
- Singh SK, Joshi PR, Shaw R, Hill G & Das A (2018) Interplay between hydrogen bond and n→π* interaction in an analgesic drug salicin. Physical Chemistry Chemical Physics. View this article in WRRO
- Shaw RA & Hill J (2018) Midbond basis functions for weakly bound complexes. Molecular Physics. View this article in WRRO
- Vasiliu M, Hill J, Peterson KA & Dixon DA (2018) 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
- Sun Z, Moore KB, Hill JG, Peterson KA, Schaefer HF & Hoffmann R (2018) 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
- Hill J & Peterson KA (2017) 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
- Kapnas KM, Toulson BW, Foreman ES, Block SA, Hill J & Murray C (2017) 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
- Hill J & Legon AC (2017) 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
- Shaw RA & Hill J (2017) Prescreening and efficiency in the evaluation of integrals over ab initio effective core potentials. Journal of Chemical Physics, 147. View this article in WRRO
- Shaw RA & Hill JG (2017) 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
- Kumar S, Singh SK, Vaishnav JK, Hill J & Das A (2017) 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
- 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(42), 8461-8468. View this article in WRRO
- Toulson BW, Alaniz JP, Hill J & Murray C (2016) Near-UV photodissociation dynamics of CH2I2. Physical Chemistry Chemical Physics, 18(16), 11091-11103. View this article in WRRO
- Anacker T, Hill J & 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
- Kritikou S & Hill JG (2015) 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
- Hill JG & Legon AC (2015) On the directionality and non-linearity of halogen and hydrogen bonds. Physical Chemistry Chemical Physics, 17(2), 858-867. 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.
- 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(9). View this article in WRRO
- Hill JG (2014) The halogen bond in thiirane..ClF: An example of a Mulliken inner complex. Physical Chemistry Chemical Physics, 16(36), 19137-19140.
- Sovago I, Gutmann MJ, Hill JG, Senn HM, Thomas LH, Wilson CC & Farrugia LJ (2014) Experimental Electron Density and Neutron Diffraction Studies on the Polymorphs of Sulfathiazole. Crystal Growth & Design, 14, 1227-1239. View this article in WRRO
- Hill JG & Bucher G (2014) (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.
- Hill JG & Das A (2014) Interaction in the indole⋯imidazole heterodimer: structure, Franck–Condon analysis and energy decomposition. Physical Chemistry Chemical Physics, 16, 11754-11762.
- Hill JG (2013) 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.
- Bross DH, Hill JG, Werner H-J & Peterson KA (2013) Explicitly correlated composite thermochemistry of transition metal species. JOURNAL OF CHEMICAL PHYSICS, 139(9).
- Hill JG, Mitrushchenkov AO & Peterson KA (2013) Ab initio ro-vibrational spectroscopy of the group 11 cyanides: CuCN, AgCN, and AuCN. JOURNAL OF CHEMICAL PHYSICS, 138(13).
- Hill JG & Hu X (2013) Theoretical Insights into the Nature of Halogen Bonding in Prereactive Complexes. CHEMISTRY-A EUROPEAN JOURNAL, 19(11), 3620-3628. View this article in WRRO
- Hill JG (2013) Gaussian basis sets for molecular applications. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 113(1), 21-34.
- Platts JA, Hill JG, Riley KE, Rezac J & Hobza P (2013) Basis Set Dependence of Interaction Energies Computed Using Composite Post-MP2 Methods. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9(1), 330-337.
- Riley KE, Platts JA, Rezac J, Hobza P & Hill JG (2012) Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions. JOURNAL OF PHYSICAL CHEMISTRY A, 116(16), 4159-4169.
- Hill JG & Peterson KA (2012) 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.
- Hill JG, Mitrushchenkov A, Yousaf KE & Peterson KA (2011) 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).
- Feller D, Peterson KA & Hill JG (2011) On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies. JOURNAL OF CHEMICAL PHYSICS, 135(4).
- Hill JG (2011) 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).
- Peterson KA, Krause C, Stoll H, Hill JG & Werner H-J (2011) Application of explicitly correlated coupled-cluster methods to molecules containing post-3d main group elements. MOLECULAR PHYSICS, 109(22), 2607-2623.
- Feller D, Peterson KA & Hill JG (2010) Calibration study of the CCSD(T)-F12a/b methods for C-2 and small hydrocarbons. JOURNAL OF CHEMICAL PHYSICS, 133(18).
- Gkionis K, Hicks M, Robertazzi A, Hill JG & Platts JA (2010) Platinum Complexes as Anti-Cancer Drugs: Modeling of Structure, Activation and Function, 723-742.
- Black L (2010) Current themes in cement research. Advances in Applied Ceramics, 109(5).
- 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) 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).
- Platts JA & Hill JG (2010) Non-covalent interactions using local correlation methods: energy partitioning, geometry optimisation and harmonic frequency calculations. MOLECULAR PHYSICS, 108(11), 1497-1504.
- Hill JG & Peterson KA (2010) 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.
- Hill JG, Peterson KA, Knizia G & Werner H-J (2009) 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).
- Hill JG & Platts JA (2009) Local electron correlation descriptions of the intermolecular stacking interactions between aromatic intercalators and nucleic acids. CHEMICAL PHYSICS LETTERS, 479(4-6), 279-283.
- Gkionis K, Hill JG, Oldfield SP & Platts JA (2009) 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.
- Hill JG & Platts JA (2009) 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.
- Hill JG, Cooper DL & Karadakov PB (2008) Spin-Coupled Description of Aromaticity in the Retro Diels-Alder Reaction of Norbornene. JOURNAL OF PHYSICAL CHEMISTRY A, 112(50), 12823-12828.
- Hill JG & Platts JA (2008) Calculating interaction energies in transition metal complexes with local electron correlation methods. JOURNAL OF CHEMICAL PHYSICS, 129(13).
- Gkionis K, Platts JA & Hill JG (2008) Insights into DNA binding of ruthenium arene complexes: Role of hydrogen bonding and pi stacking. INORGANIC CHEMISTRY, 47(9), 3893-3902.
- Hill JG & Platts JA (2008) 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).
- Hill JG & Platts JA (2008) 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.
- Wong HS, Buenfeld NR, Hill J & Harris AW (2007) Mass transport properties of mature wasteform grouts. Advances in Cement Research, 19(1), 35-46.
- Hill JG & Platts JA (2007) Spin-component scaling methods for weak and stacking interactions. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 3(1), 80-85.
- Hill JG, Cooper DL & Karadakov PB (2006) Modern valence-bond-like representations of selected D-6h "aromatic" rings. JOURNAL OF PHYSICAL CHEMISTRY A, 110(25), 7913-7917.
- Hill J, Harris AW, Manning M, Chambers A & Swanton SW (2006) The effect of sodium chloride on the dissolution of calcium silicate hydrate gels. Waste Management, 26(7), 758-768.
- Hill JG, Karadakov PB & Cooper DL (2006) A spin-coupled study of the Claisen rearrangement of allyl vinyl ether. Theoretical Chemistry Accounts, 115(4), 212-220.
- Hill JG, Karadakov PB & Cooper DL (2006) The spin-coupled picture of clamped benzenes. MOLECULAR PHYSICS, 104(5-7), 677-680.
- Hill JG, Platts JA & Werner H-J (2006) Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods. 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 Sheffield. Concrete, 36, 47-49.
- Davies ML, Halford-Maw PA, Hill J, Tinsley MR, Johnson BR, Scott SK, Kiss IZ & Gáspár V (2000) Control of Chaos in Combustion Reactions. The Journal of Physical Chemistry A, 104(44), 9944-9952.
Conference proceedings papers
- Karadakov PB, Hill JG & Cooper DL (2007) 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)
- Sharp JH, Hill J, Milestone NB & Miller EW (2003) Cementitious Systems for Encapsualation of Intermediate Level Waste (pp 1425-1433)