# Dr J. Grant Hill

## Lecturer in Theoretical Chemistry

**Tel:** +44-(0)114-22-29392

**Fax:** +44-(0)114-22-29346

**email: **

**Biographical Sketch**

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

MRSC, FHEA

### Teaching Qualifications

Certificate in Learning and Teaching (2015)

### Research Keywords

Theoretical chemistry, Gaussian basis sets, aromaticity, intermolecular interactions, thermochemistry, ab initio spectroscopy

**Teaching Keywords**

Physical & Theoretical Chemistry

### Selected Publications:

- Interplay among electrostatic, dispersion and steric interactions: Spectroscopy and quantum chemical calculations of π-hydrogen bonded complexes.

Kumar S, Singh SK, Vaishnav JK, Hill J & Das A,*ChemPhysChem*,**18**, 828-838, (2017). - Optimized Basis Sets for the Environment in the Domain-Specific Basis Set Approach of the Incremental Scheme.

Hill J, Anacker T & Friedrich J,*Journal of Physical Chemistry A*,**120(15)**, 2443-2458, (2016). - On the directionality and non-linearity of halogen and hydrogen bonds.

Grant Hill J & Legon AC,*Phys. Chem. Chem. Phys.*,**17(2)**, 858-867, (2015). - Halogen bonding in the gas phase: A comparison of the iodine bond in B-ICl and B-ICF3 for simple lewis bases B.

Hill JG, Legon AC, Tew DP & Walker NR,*Topics in Current Chemistry*,**358**, 43-78, (2015). - Explicitly correlated composite thermochemistry of transition metal species.

Bross DH, Hill JG, Werner H-J & Peterson KA,*JOURNAL OF CHEMICAL PHYSICS*, 139(9, (2013).. - Ab initio ro-vibrational spectroscopy of the group 11 cyanides: CuCN, AgCN, and AuCN.

Hill JG, Mitrushchenkov AO & Peterson KA,*JOURNAL OF CHEMICAL PHYSICS*, 138(13, (2013).. - Calibration study of the CCSD(T)-F12a/b methods for C-2 and small hydrocarbons.

Feller D, Peterson KA & Hill JG,*JOURNAL OF CHEMICAL PHYSICS*, 133(18, (2010).. - Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core-valence basis sets for Li, Be, Na, and Mg.

Hill JG & Peterson KA,*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*,**12(35)**, 10460-10468, (2010). - Modern valence-bond-like representations of selected D-6h "aromatic" rings.

Hill JG, Cooper DL & Karadakov PB,*JOURNAL OF PHYSICAL CHEMISTRY A*,**110(25)**, 7913-7917, (2006). - The spin-coupled picture of clamped benzenes.

Hill JG, Karadakov PB & Cooper DL,*MOLECULAR PHYSICS*,**104(5-7)**, 677-680, (2006).

### Journal articles

- Shaw RA & Hill JG (2019) 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
- 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, 58(7), 4583-4591. 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, 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, Purnell P & Hill J (2010) Current themes in cement research. 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) 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.
- Grant Hill J & Legon AC () On the directionality and non-linearity of halogen and hydrogen bonds. Physical Chemistry Chemical Physics, 17(2), 858-867. View this article in WRRO

### 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. 9th ASME International Conference on Radioactive Waste Management and Environmental Remediation: Volumes 1, 2, and 3, 21 September 2003 - 25 September 2003.