# Publications

## 2022

Radial potential energy functions of linear halogen-bonded complexes YX···ClF, (YX = FB, OC, SC, N2022

_{2}) and the effects of substituting X by second-row analogues: Mulliken inner and outer complexes.

**J.G. Hill**and A.C. Legon,

*J. Phys. Chem. A*, in press.

## 2021

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. 2021

**J.G. Hill**and R.A. Shaw,

*J. Chem. Phys.*, 2021,

**155**, 174113.libecpint: A C++ library for the efficient evaluation of integrals over effective core potentials. R.A. Shaw and

**J.G. Hill**,

*Journal of Open Source Software*, 2021,

**6**, 3039.

## 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 2020

**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 2019

**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 2018

**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.2017

**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. 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, 2016

**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 2015

**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-2014

*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, 2013

**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 2012

**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, 2011

**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 2010

**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.2009

**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.2008

**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, 2007

**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 D2006

_{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.