## Publications

### 2020

CHARMM-DYES: Parameterization of
fluorescent dyes for use with the CHARMM force field.
R.A. Shaw, T. Johnston-Wood, B. Ambrose, T.D. Craggs and **J.G. Hill**,
*J. Chem. Theory Comput.*,
2020, **16**, 7817.

An ab initio investigation of alkali-metal non-covalent bonds B···LiR and B···NaR (R = F, H or CH_{3})
formed with simple Lewis bases B: the relative inductive effects of F, H and CH_{3}.
I. Alkorta, **J.G. Hill** and A.C. Legon,
*Phys. Chem. Chem. Phys.*,
2020, **22**, 16421.

### 2019

A linear-scaling method for non-covalent interactions: An efficient combination of absolutely localized molecular orbitals and a local random phase approximation approach.
R.A. Shaw and **J.G. Hill**,
*J. Chem. Theory Comput.*,
2019, **15**, 5352.

Syntheses, structures, and infrared spectra of the hexa(cyanido) complexes of silicon, germanium and tin.
Z.M. Smallwood, M.F. Davis, **J.G. Hill**, L.R. James and P. Portius,
*Inorg. Chem.*,
2019, **58**, 4583.

A simple model for halogen bond interaction energies.
R.A. Shaw and **J.G. Hill**,
*Inorganics*,
2019, **7**, 19.

Non-bonding pairs in cyclic thioethers: Electrostatic modelling and ab initio calculations for complexes of 2,5-dihydrothiophene, thietane and thiirane with hydrogen fluoride.
**J.G. Hill** and A.C. Legon,
*Int. J. Quantum Chem.*,
2019, **119**, e25885.

### 2018

On the development of accurate Gaussian basis sets for f-block elements.
K.A. Peterson and **J.G. Hill**,
*Annual Reports in Computational Chemistry*,
2018, **14**, 47.

Interplay between hydrogen bonding and n→π* interaction in an analgesic drug salicin.
S.K. Singh, P.R. Joshi, R.A. Shaw, **J.G. Hill** and A. Das,
*Phys. Chem. Chem. Phys.*,
2018, **20**, 18361.

Midbond basis functions for weakly bound complexes.
R.A. Shaw and **J.G. Hill**,
*Mol. Phys.*,
2018, **116**, 1460.

Alkali-metal trihalides: M^{+}X_{3}^{-} ion pair or MX-X_{2} complex?
Z. Sun, K.B. Moore III, **J.G. Hill**, K.A. Peterson, H.F. Schaefer III and R. Hoffmann,
*J. Phys. Chem. B*,
2018, **122**, 3339.

Structures and heats of formation of simple alkaline earth metal compounds II: Fluorides, chlorides, oxides and hydroxides for Ba, Sr, and Ra.
M. Vasiliu, **J.G. Hill**, K.A. Peterson and D.A. Dixon,
*J. Phys. Chem. A*,
2018, **122**, 316.

### 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.
**J. G. Hill** and K.A. Peterson,
*J. Chem. Phys.*,
2017, **147**, 244106.

UV photodissociation dynamics of CHI_{2}Cl and its role as a photolytic precursor for a chlorinated Criegee intermediate.
K. M. Kapnas, B. W. Toulson, E. S. Foreman, S. A. Block, **J. G. Hill** and C. Murray,
*Phys. Chem. Chem. Phys.*,
2017, **19**, 31039.

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.
**J. G. Hill** and A. C. Legon,
*Crystals*,
2017, **7**, 261.

Prescreening and efficiency in the evaluation of integrals over ab initio effective core potentials.
R. A. Shaw and **J. G. Hill**,
*J. Chem. Phys.*,
2017, **147**, 074108.

Approaching the Hartree-Fock limit through the complementary auxiliary basis set singles correction and auxiliary basis sets.
R. A. Shaw and **J. G. Hill**,
*J. Chem. Theory Comput.*,
2017, **13**, 1691.

Interplay among electrostatic, dispersion, and steric interactions: Spectroscopy and quantum chemical calculations of π-hydrogen bonded complexes.
S. Kumar, S. K. Singh, J. K. Vaishnav, **J. G. Hill** and A. Das,
*Chem. Phys. Chem.*,
2017, **18**, 828.

### 2016

Halogen bonding with phosphine: Evidence for Mulliken inner complexes and the importance of relaxation energy.
R. A. Shaw, **J. G. Hill** and A. C. Legon,
*J. Phys. Chem. A*,
2016, **120**, 8461.

Near-UV photodissociation dynamics of CH_{2}I_{2}.
B. W. Toulson, J. P. Alaniz, **J. G. Hill** and C. Murray,
*Phys. Chem. Chem. Phys.*,
2016, **18**, 11091.

Optimized basis sets for the enviroment in the domain-specific basis set approach of the incremental scheme.
T. Anacker, **J. G. Hill** and J. Friedrich,
*J. Phys. Chem. A*,
2016, **120**, 2443.

### 2015

Auxiliary basis sets for density fitting in explicitly correlated calculations: The atoms H-Ar.
S. Kritikou and **J. G. Hill**,
*J. Chem. Theory Comput.*,
2015, **11**, 5269.

Halogen bonding in the gas phase: A comparison of the iodine bond in B···ICl and B···ICF_{3} for simple Lewis bases B.
**J. G. Hill**, A. C. Legon, D. P. Tew and N. R. Walker
in *Topics in Current Chemistry: Halogen Bonding I*;
Springer; 2015, p. 43.

On the directionality and non-linearity of halogen and hydrogen bonds.
**J. G. Hill** and A. C. Legon,
*Phys. Chem. Chem. Phys.*,
2015, **17**, 858.

### 2014

Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the post-*d* main group elements Ga – Rn.
**J. G. Hill** and K. A. Peterson,
*J. Chem. Phys.*,
2014, **141**, 094106.

The halogen bond in thiirane···ClF: An example of a Mulliken inner complex.
**J. G. Hill**,
*Phys. Chem. Chem. Phys.*,
2014, **16**, 19137.

Interaction in the indole···imidazole heterodimer: Structure, Franck-Condon analysis and energy decomposition.
**J. G. Hill** and A. Das,
*Phys. Chem. Chem. Phys.*,
2014, **16**, 11754.

(π*,σ*), (σ*,π*) and Rydberg triplet excited states of hydrogen peroxide and other molecules bearing two adjacent heteroatoms.
**J. G. Hill** and G. Bucher,
*J. Phys. Chem. A*,
2014, **118**, 2332.

Experimental electron density and neutron diffraction studies on the polymorphs of sulfathiazole.
I. Sovago, M. Gutmann, **J. G. Hill**, H. M. Senn, L. Thomas, C. Wilson and L. J. Farrugia,
*Crystal Growth & Design*,
2014, **14**, 1227.

### 2013

Explicitly correlated thermochemistry of transition metal species.
D. H. Bross, **J. G. Hill**, H.-J. Werner and K. A. Peterson,
*J. Chem. Phys.*,
2013, **139**, 094302.

Auxiliary basis sets for density fitted second-order Møller-Plesset perturbation theory: Weighted core-valence correlation consistent basis setsvfor the 4d elements Y-Pd.
**J. G. Hill**,
*J. Comput. Chem.*,
2013, **34**, 2168.

Ab initio ro-vibronic spectroscopy of the group 11 cyanides: CuCN, AgCN, and AuCN.
**J. G. Hill**, A. O. Mitrushchenkov and K. A. Peterson,
*J. Chem. Phys.*,
2013, **138**, 134314.

Theoretical insights into the nature of halogen bonding in prereactive complexes.
**J. G. Hill** and X. Hu,
*Chem. Eur. J.*,
2013, **19**, 3620.

Basis set dependence of interaction energies computed using composite post-MP2 methods.
J. A. Platts, **J. G. Hill**, K. E. Riley, J. Řezác and P. Hobza,
*J. Chem. Theory Comput.*,
2013, **9**, 330.

Gaussian basis sets for molecular applications.
**J. G. Hill**,
*Int. J. Quantum Chem.*,
2013, **113**, 21.

### 2012

Assessment of the performance of MP2 and MP2 variants for the treatment of noncovalent interactions.
K. E. Riley, J. A. Platts, J. Řezác, P. Hobza and **J. G. Hill**,
*J. Phys. Chem. A*,
2012, **116**, 4159.

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.
**J. G. Hill** and K. A. Peterson,
*J. Chem. Theory Comput.*,
2012, **8**, 518.

### 2011

Application of explicitly correlated coupled-cluster methods to molecules containing post-3d main group elements.
K. A. Peterson, C. Krause, H. Stoll, **J. G. Hill** and H.-J. Werner,
*Mol. Phys.*,
2011, **109**, 2607.

Accurate ab initio ro-vibronic spectroscopy of the X^{2}∏ CCN radical using explicitly correlated methods.
**J. G. Hill**, A. Mitrushchenkov, K. E. Yousaf and K. A. Peterson,
*J. Chem. Phys.*,
2011, **135**, 144309.

Auxiliary basis sets for density fitting second-order Møller-Plesset perturbation theory: Correlation consistent basis sets for the 5d elements Hf-Pt.
**J. G. Hill**,
*J. Chem. Phys.*,
2011, **135**, 044105.

On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies.
D. Feller, K. A. Peterson and **J. G. Hill**,
*J. Chem. Phys.*,
2011, **135**, 044102.

### 2010

Calibration study of the CCSD(T)-F12a/b methods for C2 and small hydrocarbons.
D. Feller, K. A. Peterson and **J. G. Hill**,
*J. Chem. Phys.*,
2010, **133**, 184102.

Correlation consistent basis sets for explicitly correlated wavefunctions: Valence and core-valence basis sets for Li, Be, Na, and Mg.
**J. G. Hill** and K. A. Peterson,
*Phys. Chem. Chem. Phys.*,
2010, **12**, 10460.

Non-covalent interactions using local correlation methods: energy partitioning, geometry optimisation and frequency calculations.
J. A. Platts and **J. G. Hill**,
*Mol. Phys.*,
2010, **108**, 1497.

Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wavefunctions: The atoms B-Ne and Al-Ar.
**J. G. Hill**, S. Mazumder and K. A. Peterson,
*J. Chem. Phys.*,
2010, **132**, 054108.

Platinum complexes as anti-cancer drugs: modeling of structure, activation and function.
K. Gkionis, M. Hicks, A. Robertazzi, **J. G. Hill** and J. A. Platts,
in *Quantum Biochemistry*: C. F. Matta, Ed.; Wiley-VCH, Weinheim;
2010, p. 723.

### 2009

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets.
**J. G. Hill**, K. A. Peterson, G. Knizia and H.-J. Werner,
*J. Chem. Phys.*,
2009, **131**, 194105.

Local electron correlation descriptions of the intermolecular stacking interactions between aromatic intercalators and nucleic acids.
**J. G. Hill** and J. A. Platts,
*Chem. Phys. Lett.*,
2009, **479**, 279.

Performance of Becke’s half-and-half functional for non-covalent interactions: energetics, geometries and electron densities.
K. Gkionis, **J. G. Hill**, S. P. Oldfield and J. A. Platts,
*J. Mol. Model.*,
2009, **15**, 1051.

Auxiliary basis sets for density fitted MP2 calculations: correlation consistent basis sets for the 4d elements.
**J. G. Hill** and J. A. Platts,
*J. Chem. Theory Comput.*,
2009, **5**, 500.

### 2008

Spin-coupled description of aromaticity in the retro diels-alder reaction of norbornene.
**J. G. Hill**, D. L. Cooper and P. B. Karadakov,
*J. Phys. Chem. A*,
2008, **112**, 12823.

Calculating interaction energies in transition metal complexes with local electron correlation methods.
**J. G. Hill** and J. A. Platts,
*J. Chem. Phys.*,
2008, **129**, 134101.

Insights into DNA binding of ruthenium arene complexes: role of hydrogen bonding and π stacking.
K. Gkionis, J. A. Platts and **J. G. Hill**,
*Inorg. Chem.*,
2008, **47**, 3893.

Calculating stacking interactions in nucleic acid base-pair steps using spin-component scaling and local second order Møller-Plesset perturbation theory.
**J. G. Hill** and J. A. Platts,
*Phys. Chem. Chem. Phys.*,
2008, **10**, 2785.

Auxiliary basis sets for density fitting MP2 calculations: non-relativistic triple-ζ all-electron correlation consistent basis sets for the 3d elements Sc-Zn.
**J. G. Hill** and J. A. Platts,
*J. Chem. Phys.*,
2008, **128**, 044104.

### 2007

The unusual electronic mechanism of the [1,5] hydrogen shift in (Z)-1,3-pentadiene predicted by modern valence bond theory.
P. B. Karadakov, **J. G. Hill** and D. L. Cooper,
*Faraday Discuss.*,
2007, **135**, 285.

Spin-component scaling methods for weak and stacking interactions.
**J. G. Hill** and J. A. Platts,
*J. Chem. Theory Comput.*,
2007, **3**, 80.

### 2006

Modern valence bond-like representations of selected D_{6h} “aromatic” rings.
**J. G. Hill**, P. B. Karadakov and D. L. Cooper,
*J. Phys. Chem. A*,
2006, **110**, 7913.

Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods.
**J. G. Hill**, J. A. Platts and H.-J. Werner,
*Phys. Chem. Chem. Phys.*,
2006, **8**, 4072.

A spin-coupled study of the claisen rearrangement of allyl vinyl ether.
**J. G. Hill**, P. B. Karadakov and D. L. Cooper,
*Theor. Chem. Acc.*,
2006, **115**, 212.

The spin-coupled picture of clamped benzenes.
**J. G. Hill**, P. B. Karadakov and D. L. Cooper,
*Mol. Phys.*,
2006, **104**, 677.