Dr J. Grant Hill
Lecturer in Theoretical Chemistry Telephone: +44 (0) 114 222 9392 
Hill Group Website Correlation Consistent Basis Set Repository 
General 
Biographical SketchDr. 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 20052008 as a postdoctoral researcher in the group of Dr. Jamie Platts at Cardiff University, and 20082010 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
Research KeywordsTheoretical chemistry, Gaussian basis sets, aromaticity, intermolecular interactions, thermochemistry, ab initio spectroscopy Teaching InterestsPhysical & Theoretical Chemistry 

Research 
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 anticancer 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 pistacking 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 wellcontrolled 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 ongoing 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 
Undergraduate and postgraduate taught modules
Support Teaching:
Laboratory Teaching:

Publications
Journal articles
 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 fblock 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), 316327. View this article in WRRO
 Sun Z, Moore KB, Hill JG, Peterson KA, Schaefer HF & Hoffmann R (2018) AlkaliMetal Trihalides: M+X3 Ion Pair or MXX2 Complex?. The journal of physical chemistry. B, 122(13), 33393353. View this article in WRRO
 Hill J & Peterson KA (2017) Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotentialbased and allelectron 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), 3103931053. 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 nonbonding 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 HartreeFock Limit Through the CABS Singles Correction and Auxiliary Basis Sets. Journal of Chemical Theory and Computation, 13(4), 16911698. 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 πHydrogen Bonded Complexes. ChemPhysChem, 18(7), 828838. 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), 84618468. View this article in WRRO
 Toulson BW, Alaniz JP, Hill J & Murray C (2016) NearUV photodissociation dynamics of CH2I2. Physical Chemistry Chemical Physics, 18(16), 1109111103. View this article in WRRO
 Anacker T, Hill J & Friedrich J (2016) Optimized Basis Sets for the Environment in the DomainSpecific Basis Set Approach of the Incremental Scheme. Journal of Physical Chemistry A, 120(15), 24432458. 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, 52695276. View this article in WRRO
 Grant Hill J & Legon AC (2015) On the directionality and nonlinearity of halogen and hydrogen bonds. Physical Chemistry Chemical Physics, 17(2), 858867. 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, 4378.
 Hill JG & Peterson KA (2014) Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotentialbased basis sets for the postd 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), 1913719140.
 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, 12271239. 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, 23322332.
 Hill JG & Das A (2014) Interaction in the indole⋯imidazole heterodimer: structure, Franck–Condon analysis and energy decomposition. Physical Chemistry Chemical Physics, 16, 1175411762.
 Hill JG (2013) Auxiliary basis sets for densityfitting secondorder MOllerPlesset perturbation theory: Weighted corevalence correlation consistent basis sets for the 4d elements YPd. JOURNAL OF COMPUTATIONAL CHEMISTRY, 34(25), 21682177.
 Bross DH, Hill JG, Werner HJ & 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 rovibrational 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. CHEMISTRYA EUROPEAN JOURNAL, 19(11), 36203628. View this article in WRRO
 Hill JG (2013) Gaussian basis sets for molecular applications. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 113(1), 2134.
 Platts JA, Hill JG, Riley KE, Rezac J & Hobza P (2013) Basis Set Dependence of Interaction Energies Computed Using Composite PostMP2 Methods. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9(1), 330337.
 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), 41594169.
 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 CoreValence Basis Sets. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8(2), 518526.
 Hill JG, Mitrushchenkov A, Yousaf KE & Peterson KA (2011) Accurate ab initio rovibronic spectroscopy of the (X)overtilde(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 secondorder MollerPlesset perturbation theory: Correlation consistent basis sets for the 5d elements HfPt. JOURNAL OF CHEMICAL PHYSICS, 135(4).
 Peterson KA, Krause C, Stoll H, Hill JG & Werner HJ (2011) Application of explicitly correlated coupledcluster methods to molecules containing post3d main group elements. MOLECULAR PHYSICS, 109(22), 26072623.
 Feller D, Peterson KA & Hill JG (2010) Calibration study of the CCSD(T)F12a/b methods for C2 and small hydrocarbons. JOURNAL OF CHEMICAL PHYSICS, 133(18).
 Gkionis K, Hicks M, Robertazzi A, Hill JG & Platts JA (2010) Platinum Complexes as AntiCancer Drugs: Modeling of Structure, Activation and Function, 723742.
 Black L (2010) Current themes in cement research. Advances in Applied Ceramics, 109(5).
 (2010) Current themes in cement research. Textile History, 41(1), 253259.
 Hill JG, Mazumder S & Peterson KA (2010) Correlation consistent basis sets for molecular corevalence effects with explicitly correlated wave functions: The atoms BNe and AlAr. JOURNAL OF CHEMICAL PHYSICS, 132(5).
 Platts JA & Hill JG (2010) Noncovalent interactions using local correlation methods: energy partitioning, geometry optimisation and harmonic frequency calculations. MOLECULAR PHYSICS, 108(11), 14971504.
 Hill JG & Peterson KA (2010) Correlation consistent basis sets for explicitly correlated wavefunctions: valence and corevalence basis sets for Li, Be, Na, and Mg. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12(35), 1046010468.
 Hill JG, Peterson KA, Knizia G & Werner HJ (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(46), 279283.
 Gkionis K, Hill JG, Oldfield SP & Platts JA (2009) Performance of Becke's halfandhalf functional for noncovalent interactions: energetics, geometries and electron densities. JOURNAL OF MOLECULAR MODELING, 15(9), 10511060.
 Hill JG & Platts JA (2009) Auxiliary Basis Sets for DensityFitted MP2 Calculations: CorrelationConsistent Basis Sets for the 4d Elements. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5(3), 500505.
 Hill JG, Cooper DL & Karadakov PB (2008) SpinCoupled Description of Aromaticity in the Retro DielsAlder Reaction of Norbornene. JOURNAL OF PHYSICAL CHEMISTRY A, 112(50), 1282312828.
 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), 38933902.
 Hill JG & Platts JA (2008) Auxiliary basis sets for density fittingMP2 calculations: Nonrelativistic triplezeta allelectron correlation consistent basis sets for the 3d elements ScZn. JOURNAL OF CHEMICAL PHYSICS, 128(4).
 Hill JG & Platts JA (2008) Calculating stacking interactions in nucleic acid basepair steps using spincomponent scaling and local second order MollerPlesset perturbation theory. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10(19), 27852791.
 Wong HS, Buenfeld NR, Hill J & Harris AW (2007) Mass transport properties of mature wasteform grouts. Advances in Cement Research, 19(1), 3546.
 Hill JG & Platts JA (2007) Spincomponent scaling methods for weak and stacking interactions. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 3(1), 8085.
 Hill JG, Cooper DL & Karadakov PB (2006) Modern valencebondlike representations of selected D6h "aromatic" rings. JOURNAL OF PHYSICAL CHEMISTRY A, 110(25), 79137917.
 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), 758768.
 Hill JG, Karadakov PB & Cooper DL (2006) A spincoupled study of the Claisen rearrangement of allyl vinyl ether. Theoretical Chemistry Accounts, 115(4), 212220.
 Hill JG, Karadakov PB & Cooper DL (2006) The spincoupled picture of clamped benzenes. MOLECULAR PHYSICS, 104(57), 677680.
 Hill JG, Platts JA & Werner HJ (2006) Calculation of intermolecular interactions in the benzene dimer using coupledcluster and local electron correlation methods. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 8(35), 40724078.
 Byars EA & Pilakoutas K (2002) Advances in Concrete Technology Research at the Centre for Cement and Concrete, University of Sheffield. Concrete, 36, 4749.
 Davies ML, HalfordMaw 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), 99449952.
Conference proceedings papers
 Karadakov PB, Hill JG & Cooper DL (2007) The unusual electronic mechanism of the [1,5] hydrogen shift in (Z)1,3pentadiene predicted by modern valence bond theory. FARADAY DISCUSSIONS, Vol. 135 (pp 285297)
 Sharp JH, Hill J, Milestone NB & Miller EW (2003) Cementitious systems for encapsulation of intermediate level waste. Proceedings of the International Conference on Radioactive Waste Management and Environmental Remediation, ICEM, Vol. 3 (pp 14251433)