I. H. Hillier

发表

Computer simulation of zeolite structure and reactivity using embedded cluster methods

M. Vincent, P. Sherwood, A. H. Vries, 1997 .

CHEMICAL REACTIVITY STUDIED BY HYBRID QM/MM METHODS

I. H. Hillier, Ian H. Hillier, 1999 .

Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interface region and geometry optimization with an application to chorismate mutase

Richard J. Hall, Sally A. Hindle, N. Burton, 2000, J. Comput. Chem..

Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interface region and geometry optimization with an application to chorismate mutase

Richard J. Hall, Sally A. Hindle, N. Burton, 2000 .

Combined quantum mechanical–molecular mechanical study of catalysis by the enzyme phospholipase A2: an investigation of the potential energy surface for amide hydrolysis

I. H. Hillier, B. Waszkowycz, N. Gensmantel, 1991 .

A quantum mechanical/molecular mechanical model of inhibition of the enzyme phospholipase A2

I. H. Hillier, B. Waszkowycz, N. Gensmantel, 1991 .

Understanding the Decomposition Pathways of Mixed Sulfur/Selenium Lead Phosphinato Complexes Explaining the Formation of Lead Selenide

M. Vincent, N. Burton, I. H. Hillier, 2011 .

A theoretical interpretation of the bonding, and the photoelectron and ultra-violet spectra of sulphur dioxide

V. R. Saunders, I. H. Hillier, V. Saunders, 1971 .

Carbohydrate-protein recognition: molecular dynamics simulations and free energy analysis of oligosaccharide binding to concanavalin A.

J. Naismith, I. H. Hillier, R. Bryce, 2001, Biophysical journal.

Modelling the reaction OH- + CO2 → HCO- 3 in the gas phase and in aqueous solution: a combined density functional continuum approach

Richard J. Hall, N. Burton, I. H. Hillier, 1994 .

Thermochemical and Theoretical Studies on Cyclohexanediones

O. Parchment, I. H. Hillier, Jiye Fang, 1993 .

Exploring reaction pathways with transition path and umbrella sampling: application to methyl maltoside.

Richard J. Dimelow, Richard A Bryce, Neil A Burton, 2006, The Journal of chemical physics.

Combined Density Functional, Self-Consistent Reaction Field Model of Solvation

Richard J. Hall, N. Burton, I. H. Hillier, 1995 .

The bulk crystallization kinetics of polypropylene and polybutene

I. H. Hillier, M. Gordon, 1965 .

A combined quantum mechanical/molecular mechanical model of the potential energy surface of ester hydrolysis by the enzyme phospholipase A2

Bohdan Waszkowycz, I. H. Hillier, B. Waszkowycz, 1991 .

[Fe]-, [Ni–Fe]-, and [Fe–Fe]-Hydrogenases

I. H. Hillier, M. Sundararajan, 2013 .

Prediction of ring formation efficiency via diene ring closing metathesis (RCM) reactions using the M06 density functional

D. J. Nelson, M. Vincent, N. Burton, 2009 .

Tautomerism in uracil, cytosine and guanine: a comparison of electron correlation predicted by ab initio and density functional theory methods

Richard J. Hall, I. Gould, N. Burton, 1995 .

The Claisen rearrangement of allyl vinyl ether in the gas phase and aqueous solution. Structures and energies predicted by high-level ab initio calculations

M. Vincent, I. H. Hillier, M. M. Davidson, 1995 .

Combined Hartree-Fock and density functional theory: a distributed memory parallel implementation

Richard J. Hall, N. Burton, I. H. Hillier, 1994 .

Quantum chemical approaches: semiempirical molecular orbital and hybrid quantum mechanical/molecular mechanical techniques.

I. H. Hillier, R. Bryce, 2014, Current pharmaceutical design.

A theoretical study of the bonding in methyllithium, trimethylborane and dimethylzinc

M. Guest, I. H. Hillier, V. Saunders, 1972 .

Hydride shift in substituted phenyl glyoxals: Interpretation of experimental rate data using electronic structure and variational transition state theory calculations

G. Tresadern, I. H. Hillier, C. I. Watt, 2001 .

Towards an Accurate Semi-Empirical Molecular Orbital Treatment of Covalent and Non-Covalent Biological Interactions

I. H. Hillier, J. Mcnamara, 2009 .

Unimolecular decomposition of the n-C3H7 radical. Direct dynamics calculation of the thermal rate constant

I. H. Hillier, M. Pilling, Luminita C. Jitariu, 2001 .

A molecular dynamics study of the conformation of the alanine dipeptide in aqueous solution using a quantum mechanical potential

I. H. Hillier, A. Masters, R. Buesnel, 1997 .

Modelling of tautomeric equilibria of 5-hydroxyisoxazole in aqueous solution

I. Gould, I. H. Hillier, 1993 .

Rotation about the C—N bond in formamide: an ab initio molecular orbital study of structure and energetics in the gas phase and in solution

M. Vincent, N. Burton, I. H. Hillier, 1993 .

Tautomeric equilibria in 3- and 5-hydroxyisoxazole in the gas phase and in aqueous solution: a test of molecular dynamics and continuum models of solvation

M. Vincent, P. Sherwood, M. Guest, 1992 .

Photoexcitation and ionisation in nitric oxide: theoretical studies in the static exchange approximation

I. H. Hillier, V. Saunders, J. J. Delaney, 1982 .

The relative stabilities of dihydropterins; a comment on the structure of Moco, the cofactor of the oxomolybdoenzymes

S. P. Greatbanks, I. H. Hillier, C. Garner, 1997 .

Accurate prediction of the solvation of nucleotide base pairs using an ab initio continuum model

I. Gould, I. H. Hillier, P. E. Young, 1994 .

Hydration free energies of nucleic acid bases using an ab initio continuum model

I. H. Hillier, P. E. Young, 1993 .

Predictions of tautomeric equilibria in 2-hydroxypyridine and pyridine-2-thiol: correlation effects and possible discrepancies with experiment

M. Vincent, O. Parchment, N. Burton, 1993 .

On the mechanism of proton transfer in the 2-hydroxypyridine α 2-pyridone tautomeric equilibrium

I. H. Hillier, Martin J. Scanlan, 1984 .

Satellite peaks in the high energy photoelectron spectra of some small first row molecules

L. Aarons, M. Guest, I. H. Hillier, 1973 .

Ab initio calculations of the ground and excited states of H2S

I. H. Hillier, V. Saunders, I. H. Hillier, 1970 .

Experimental and theoretical study of the electronic structures of sulphuryl fluoride and perchloryl fluoride

D. R. Lloyd, R. L. Dekock, I. H. Hillier, 1972, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.

On the bonding of the ions PO4 3-, SO4 2-, ClO4 -, ClO3 - and CO3 2- as studied by X-ray spectroscopy and ab initio SCF-MO calculations

I. H. Hillier, V. Saunders, M. Barber, 1972 .

Ab initio molecular orbital calculations of the ground and excited states of the permanganate and chromate ions

I. H. Hillier, V. Saunders, 1970, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.

Ab initio calculations, using a small Gaussian basis set, of the electronic structure of the sulphate ion

I. H. Hillier, V. Saunders, 1970 .

Theoretical study of the electronic structure of sulphur dioxide

I. H. Hillier, V. Saunders, 1970 .

d-Orbital participation in the bonding in molecules containing phosphorus, sulphur, and chlorine studied by ab initio SCF–MO calculations

I. H. Hillier, V. Saunders, 1970 .

A semiempirical molecular orbital and dynamic NMR study of conformational isomerism in angiotensin-converting enzyme inhibitors

G. Morris, I. H. Hillier, N. Gensmantel, 1991 .

An experimental and theoretical study of the Auger spectrum of nitrous oxide

J. Kendrick, I. H. Hillier, M. Barber, 1976 .

Accurate prediction of the relative energies of the six tautomers of uracil

I. H. Hillier, Martin J. Scanlan, 1983 .

Mechanism of Acid Dissociation in Water Clusters: Electronic Structure Studies of (H2O)nHX (n = 4, 7; X = OH, F, HS, HSO3, OOSO2H, OOH·SO2)

Mark A. Vincent, M. Vincent, I. H. Hillier, 1999 .

Towards modelling bioactive glasses: Quantum chemistry studies of the hydrolysis of some silicate structures

I. H. Hillier, P. R. Laurence, 2003 .

Which density functional should be used to model hydration

Richard J. Hall, M. Vincent, I. H. Hillier, 2000 .

The facile hydrolysis of chlorine nitrate in aqueous sulfate aerosols

I. H. Hillier, J. Mcnamara, 2000 .

Exploration of the atmospheric reactivity of N2O5 and HCl in small water clusters using electronic structure methods

I. H. Hillier, J. Mcnamara, 2000 .

The facile decomposition of chlorine nitrate in small water clusters

G. Tresadern, I. H. Hillier, J. Mcnamara, 1999 .

Correlation effects and the bonding in Mo2 and Cr2

I. H. Hillier, P. Atha, 1982 .

Configuration interaction calculations of the satellite peaks associated with Cls ionization of carbon monoxide

M. Guest, J. Kendrick, I. H. Hillier, 1977 .

Density Functional and Semiempirical Molecular Orbital Methods Including Dispersion Corrections for the Accurate Description of Noncovalent Interactions Involving Sulfur-Containing Molecules.

Mark A Vincent, Neil A Burton, M. Vincent, 2007, Journal of chemical theory and computation.

Olefin Metathesis by Grubbs–Hoveyda Complexes: Computational and Experimental Studies of the Mechanism and Substrate-Dependent Kinetics

D. J. Nelson, M. Vincent, I. H. Hillier, 2013 .

Carbohydrate-aromatic pi interactions: a test of density functionals and the DFT-D method.

M. Vincent, N. Burton, I. H. Hillier, 2009, Physical chemistry chemical physics : PCCP.

High level ab initio and DFT calculations of models of the catalytically active Ni-Fe hydrogenases.

I. H. Hillier, M. Sundararajan, J. McDouall, 2008, Physical chemistry chemical physics : PCCP.

How are the ready and unready states of nickel-iron hydrogenase activated by H2? A density functional theory study.

N. Burton, I. H. Hillier, M. Sundararajan, 2006, Physical chemistry chemical physics : PCCP.

Low temperature CVD growth of PbS films on plastic substrates.

M. Vincent, N. Burton, I. H. Hillier, 2011, Chemical communications.

An ab initio study of tautomerism of uracil, thymine, 5-fluorouracil, and cytosine

I. H. Hillier, Martin J. Scanlan, 1984 .

A theoretical study using ab initio methods of tautomerism in cytosine in the gas phase and in water

I. Gould, I. H. Hillier, D. Green, 1992 .

Structure and redox properties of the protein, rubredoxin, and its ligand and metal mutants studied by electronic structure calculation.

Neil A Burton, Mahesh Sundararajan, N. Burton, 2006, The journal of physical chemistry. A.

Theoretical predictions of the geometric structures and photoelectron spectra of Zr(η7-C7H7)(η5-C7H9) and Zr(η6-C7 H8)2

I. H. Hillier, S. A. Jarrett-Sprague, 1992 .

Fixed-frequency and threshold molecular photoelectron spectra of S 1s, Si 1s and Cl 1s core levels

J. M. Benson, I. H. Hillier, A. W. Potts, 1994 .

Equilibrium and activation energetics, and molecular structures in the water-catalysed lactim–lactam tautomerism of 2-pyridone: an ab initio molecular orbital study

M. Field, M. Guest, I. H. Hillier, 1984 .

Ab initio calculations of the excited states of the permanganate and chromate ions

I. H. Hillier, V. Saunders, I. H. Hillier, 1971 .

Promotion of oxygen atom transfer in Mo and W enzymes by bicyclic forms of the pterin cofactor.

I. H. Hillier, J. Mcnamara, C. Garner, 2005, Chemical communications.

Carbohydrate-protein recognition probed by density functional theory and ab initio calculations including dispersive interactions.

M. Vincent, N. Burton, I. H. Hillier, 2008, Physical chemistry chemical physics : PCCP.

Interpretative methods in photoelectron spectroscopy

P. Baybutt, M. Guest, I. H. Hillier, 1973 .

The mechanism of the catalysis of the Claisen rearrangement of chorismate to prephenate by the chorismate mutase from Bacillus subtilis. A molecular mechanics and hybrid quantum mechanical/molecular mechanical study

I. Gould, I. H. Hillier, M. M. Davidson, 1996 .

Modelling the photonucleation of water vapour by UV in the presence of oxygen and the absence of pollutants

M. Vincent, W. Brown, Ian J. Palmer, 1995 .

What is the initiation step of the Grubbs-Hoveyda olefin metathesis catalyst?

D. J. Nelson, M. Vincent, I. H. Hillier, 2011, Chemical communications.

Theoretical and experimental studies of the barrier to amine rotation in creatinine: Influence of solvation models and explicit solvation

M. Vincent, G. Morris, I. H. Hillier, 1997 .

The role of tetrahydrobiopterin in catalysis by nitric oxide synthase.

Iñaki Morao, I. H. Hillier, J. Joule, 2006, Chemical communications.

The potential energy curves of ArC

M. Guest, I. H. Hillier, A. Ding, 1979 .

Potential interactions between boron ions and rare gases

M. Guest, J. Kendrick, I. H. Hillier, 1978 .

Bonding in some donor–acceptor complexes involving boron trifluoride. Study by means of ESCA and molecular orbital calculations

M. Guest, I. H. Hillier, M. Barber, 1973 .

Prediction of bond length variation in classical β‐lactam structures and enzymatic ring instability

I. H. Hillier, R. Davies, E. Hodgkin, 2009 .

A configuration interaction calculation of the potential energy surface of Li3

J. Kendrick, I. H. Hillier, 1977 .

Claisen rearrangement of chorismic acid and related analogues: an ab initio molecular orbital study

I. H. Hillier, M. M. Davidson, 1994 .

Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interface region and geometry optimization with an application to chorismate mutase

Richard J. Hall, Sally A. Hindle, N. Burton, 2000, J. Comput. Chem..

A DFT study of the possible role of vinylidene and carbene intermediates in the mechanism of the enzyme acetylene hydratase.

M. Vincent, N. Burton, I. H. Hillier, 2010, Dalton transactions.

Why does the enzyme SyrB2 chlorinate, but does not hydroxylate, saturated hydrocarbons? A density functional theory (DFT) study.

M. Vincent, N. Burton, I. H. Hillier, 2009, Dalton transactions.

An ab initio molecular orbital study of the structure and vibrational frequencies of CH3MgH

I. H. Hillier, G. E. Quelch, 1987 .

Mechanism of nitrite reduction at T2Cu centers: electronic structure calculations of catalysis by copper nitrite reductase and by synthetic model compounds.

N. Burton, I. H. Hillier, M. Sundararajan, 2007, The journal of physical chemistry. B.

Low energy photoelectron spectroscopy of solids. Aspects of experimental methodology concerning metals and insulators

I. H. Hillier, D. Briggs, J. Connor, 1977 .

The potential energy surfaces of N2O2 species: implications for selective catalytic reduction

M. Vincent, I. H. Hillier, Liam Salsi, 2000 .

The electronic structure of transition metal complexes containing organic ligands: II. Low energy photoelectron spectra andab initioSCF MO calculations of dibenzene chromium and benzene chromium tricarbonyl

D. R. Lloyd, M. Guest, I. H. Hillier, 1975 .

Equivalent cores method of computing core electron binding energies

L. Aarons, I. H. Hillier, 1973 .

Effect of Ligand‐Field Terms in Approximate Molecular‐Orbital Calculations on Metal Complexes

I. H. Hillier, R. M. Canadine, 1969 .

On partitioning the overlap charge density in self-consistent charge molecular-orbital calculations

I. H. Hillier, J. Wyatt, 1969 .

Configuration interaction calculations of the satellite peaks observed in the core and valence photoelectron spectra of N2

J. Kendrick, I. H. Hillier, 1976 .

An ab initio coupled Hartree-Fock calculation of the nuclear shielding in the H2/He interacting system

I. H. Hillier, W. T. Raynes, J. Riley, 1979 .

Theoretical investigation of the symmetric trisubstituted borazines

M. Guest, I. H. Hillier, I. C. Shenton, 1975 .

On the assignment of the He I photoelectron spectrum of silicon tetrafluoride

D. R. Lloyd, M. Guest, I. H. Hillier, 1972 .

The electronic structure of transition metal complexes containing organic ligands

D. R. Lloyd, M. Guest, I. H. Hillier, 2006 .

Fixed-frequency and threshold photoelectron spectroscopy of molecular core levels using synchrotron radiation

J. M. Benson, I. H. Hillier, A. W. Potts, 1994 .

Towards a quantum mechanical force field for carbohydrates: a reparametrized semi-empirical MO approach.

Hong Wang, Richard A. Bryce, Hong Wang, 2004 .

Approximate Molecular Orbital Calculations for the Transition‐Metal Carbonyls, Ni(CO)4, Co(CO)4−, Fe(CO)4=, Fe(CO)5, and Cr(CO)6

I. H. Hillier, 1970 .

WHAT ARE THE REACTING SPECIES IN THE OXIDATION OF BISULFITE BY HYDROGEN PEROXIDE IN WATER CLUSTERS

M. Vincent, Ian J. Palmer, I. H. Hillier, 1997 .

The structure and intermolecular interactions of a creatininedesigned–receptor complex, studied by ab initiomethods

I. H. Hillier, M. Cooper, J. Craw, 1997 .

On the calculation of the valence ionization energies of SiO

I. H. Hillier, C. Wood, 1979 .

An ab initio molecular-orbital study of the structure and spectroscopic properties of CH3AlH

I. H. Hillier, G. E. Quelch, 1987 .

Dissociation of water on the surface of galena (PbS): A comparison of periodic and cluster models

M. Vincent, G. Kresse, I. H. Hillier, 1999 .

Cluster models of the dissociation of water on the surface of galena (PbS)

M. Vincent, I. H. Hillier, D. Vaughan, 1999 .

The structure and binding energies of the van der Waals complexes of Ar and N2 with phenol and its cation, studied by high level ab initio and density functional theory calculations.

M. Vincent, N. Burton, I. H. Hillier, 2008, The Journal of chemical physics.

How is NO bound to reduced copper nitrite reductase? A DFT study

I. H. Hillier, M. Sundararajan, R. Surendran, 2006 .

Searching for the hidden hydrides : the competition between alkene isomerization and metathesis with Grubbs catalysts

D. J. Nelson, M. Vincent, I. H. Hillier, 2012 .

Why is RCM favoured over dimerisation? Predicting and estimating thermodynamic effective molarities by solution experiments and electronic structure calculations.

D. J. Nelson, M. Vincent, I. H. Hillier, 2011, Chemistry.

Modified avrami equation for the bulk crystallization kinetics of spherulitic polymers

I. H. Hillier, 1965 .

Simulation of the charge transfer absorption of the H2O/O2 van der Waals complex using high level ab initio calculations

W. Brown, Ian J. Palmer, I. H. Hillier, 1996 .

Theoretical studies of vibrational frequency shifts upon hydrogen bonding. The carbonyl stretching mode in complexes of formaldehyde

P. J. Taylor, M. Field, I. H. Hillier, 1988 .

An evaluation of the GLYCAM06 and MM3 force fields, and the PM3-D* molecular orbital method for modelling prototype carbohydrate-aromatic interactions.

M. Vincent, I. H. Hillier, R. Bryce, 2010, Journal of molecular graphics & modelling.

A theoretical study of the adsorption of simple molecules on MgO surfaces: CO, HCO, HOC, H2CO, HCOH, CH2OH and CH3O

M. Guest, J. Kendrick, I. H. Hillier, 1984 .

Forming a ruthenium isomerisation catalyst from Grubbs II: a DFT study.

M. Vincent, I. H. Hillier, T. Tuttle, 2014, Dalton transactions.

Reactions of Cp2M (M = Ni, V) with dilithium diamido-aryl reagents; retention and oxidation of the transition metal ions.

Tanya K. Ronson, M. Vincent, D. Wright, 2013, Dalton transactions.

The structure and interaction energies of the weak complexes of CHClF2 and CHF3 with HCCH: a test of density functional theory methods.

M. Vincent, I. H. Hillier, 2011, Physical chemistry chemical physics : PCCP.

Which density functional should be used to study actinyl complexes?

M. Vincent, N. Burton, I. H. Hillier, 2009, Physical chemistry chemical physics : PCCP.

The solvated fluoride anion can be a good nucleophile.

M. Vincent, I. H. Hillier, 2005, Chemical communications.

Modelling the adsorption of uranyl on the surface of goethite

I. H. Hillier, K. Wright, H. Steele, 2002 .

The mechanism of the reduction of [AnO2]2+ (An = U, Np, Pu) in aqueous solution, and by Fe(II) containing proteins and mineral surfaces, probed by DFT calculations.

Rajeev S. Assary, I. H. Hillier, D. Vaughan, 2011, Dalton transactions.

The geometric structures, vibrational frequencies and redox properties of the actinyl coordination complexes ([AnO2(L)n](m); An = U, Pu, Np; L = H2O, Cl-, CO3(2-), CH3CO2(-), OH-) in aqueous solution, studied by density functional theory methods.

M. Vincent, I. H. Hillier, M. Sundararajan, 2009, Dalton transactions.

Is nevirapine atropisomeric? Experimental and computational evidence for rapid conformational inversion.

M. Vincent, G. Morris, I. H. Hillier, 2012, Organic & biomolecular chemistry.

Monte Carlo simulation of F−(H2O)4 using an ab initio potential

Elena Akhmatskaya, Mark A. Vincent, M. Vincent, 1999 .

Mapping the potential energy surfaces for ring-closing metathesis reactions of prototypical dienes by electronic structure calculations.

M. Vincent, I. H. Hillier, S. Pandian, 2011, Dalton transactions.

On the relationship between structure and reaction rate in olefin ring-closing metathesis.

D. J. Nelson, M. Vincent, I. H. Hillier, 2010, Chemical communications.

Electron correlation and the structure of 1- and 2-hydrotrioxy. An ab initio and density functional approach

M. Vincent, N. Burton, I. H. Hillier, 1995 .

Active site structures and the redox properties of blue copper proteins: atomic resolution structure of azurin II and electronic structure calculations of azurin, plastocyanin and stellacyanin.

S. Hasnain, I. H. Hillier, K. Paraskevopoulos, 2006, Dalton transactions.

Aqueous Acceleration of the Claisen Rearrangement of Allyl Vinyl Ether: A Hybrid, Explicit Solvent, and Continuum Model

I. H. Hillier, M. M. Davidson, 1995 .

Interplay of structure and reactivity in a most unusual furan Diels-Alder reaction.

M. Vincent, I. H. Hillier, J. Percy, 2006, Journal of the American Chemical Society.

Tautomerism of 1,2,3- and 1,2,4-triazole in the gas phase and in aqueous solution : a combined ab initio quantum mechanics and free energy perturbation study

M. Vincent, I. H. Hillier, S. Woodcock, 1990 .

Carbonyl-ene reactions catalyzed by bis(oxazoline) copper (II) complexes proceed by a facile stepwise mechanism: DFT and ONIOM (DFT:PM3) studies.

Iñaki Morao, Iñaki Morao, I. H. Hillier, 2003, Journal of the American Chemical Society.

On the Electronic Structure of Some Nitrogen‐Containing Molecules as Studied by Ab Initio SCF MO Calculations and High‐Energy Electron Spectroscopy

I. H. Hillier, V. Saunders, M. Barber, 1971 .

Electronic structures of transition-metal four-co-ordinated complexes. Part 3. Theoretical ab initio and ultraviolet photoelectron spectroscopy study of nickel(II), palladium(II), and platinum(II) bis(O,O′-diethyl dithiophosphate) square-planar complexes

I. Fragalà, M. Guest, J. Kendrick, 1990 .

Stereospecificity in Reactions of Allylstannanes with Aldehydes Explored by Electronic Structure Calculations.

Richard J. Hall, E. J. Thomas, M. Vincent, 1999, The Journal of organic chemistry.

The dithiolene ligand--'innocent' or 'non-innocent'? A theoretical and experimental study of some cobalt-dithiolene complexes.

M. Vincent, N. Burton, I. H. Hillier, 2007, Faraday discussions.

Lithiated tertiary carbanions display variable coordination modes: evidence from DFT and NMR studies.

M. Vincent, I. H. Hillier, A. Wheatley, 2012, Chemistry.

Ligand effects in the formation of tertiary carbanions from substituted tertiary aromatic amides.

M. Vincent, M. Mcpartlin, I. H. Hillier, 2011, Chemistry.

Lithium choreography: intramolecular arylations of carbamate-stabilised carbanions and their mechanisms probed by in situ IR spectroscopy and DFT calculations.

M. Vincent, I. H. Hillier, J. Clayden, 2012, Chemistry.

The Mechanism of the Stereospecific Intramolecular Arylation of Lithiated Ureas: The Role of Li+ Probed by Electronic Structure Calculations, and by NMR and IR Spectroscopy

M. Vincent, I. H. Hillier, Damian M. Grainger, 2012 .

N to C aryl migration in lithiated carbamates: alpha-arylation of benzylic alcohols.

Daniel J. Tetlow, M. Vincent, I. H. Hillier, 2009, Journal of the American Chemical Society.

Ab initio study of the photoelectron spectra and bonding in [Ru2(O2CH)4] and [Ru2(O2CH)4(NO)2]: the effect of axial ligands on metal-metal interactions

M. Guest, I. H. Hillier, G. E. Quelch, 1990 .

An experimental and theoretical study of the ionization energies of Ru2(O2CCF3)4 and Ru2(O2CCF3)4(NO)2

M. Guest, I. H. Hillier, Jennifer C. Green, 1989 .

A surprising steric effect on a tandem cycloaddition/ring-opening reaction: rapid syntheses of difluorinated analogues of (hydroxymethyl)conduritols.

M. Vincent, I. H. Hillier, J. Fawcett, 2004, Chemical communications.

Correlation effects and the nature of the metalmetal bond in DI-chromium and DI-molybdenum complexes

M. Guest, I. H. Hillier, C. Garner, 1977 .

The nature of the metal---metal interaction in tetra--carboxylatochromium(II) systems

M. Guest, I. H. Hillier, A. Coleman, 1976 .

A theoretical and experimental study of the bonding in PF3·BH3

D. R. Lloyd, I. H. Hillier, V. Saunders, 1970 .

Metal–metal bond length variations and the electronic structure of dichromium(II) and dimolybdenum(II) complexes

I. H. Hillier, C. Garner, P. Atha, 1983 .

The breakdown of the one‐electron picture in the ligand XPES of Mo2 (O2CH)4, Mo2 (O2CCH3)4, and Cr2 (O2CCH3)4

M. Guest, I. H. Hillier, P. Atha, 1982 .

Correlation effects in the ground and ionic states of Mo2(O2CH)4 and Cr2(O2CH)4

M. Guest, I. H. Hillier, P. Atha, 1982 .

Preparation and crystal structure of tetracopper(I) tetrakis(6-methyl-2-oxypyridine) [Cu4(mhp)4]

I. H. Hillier, C. Garner, W. Clegg, 1982 .

The Prediction of Tautomer Equilibria in Hydrated 3-Hydroxypyrazole: A Challenge to Theory

P. J. Taylor, O. Parchment, I. H. Hillier, 1993 .

Multi-centre bonding in the carboranes: An ab initio and semi-empirical molecular orbital study

M. Guest, I. H. Hillier, 1973 .

Theoretical Studies of Transannular Interactions. I. Benzene Excimer Fluorescence and the Singlet States of the Paracyclophanes

S. Rice, I. H. Hillier, J. Jortner, 1966 .

On the control of secondary carbanion structure utilising ligand effects during directed metallation

M. Vincent, I. H. Hillier, A. Wheatley, 2012, Beilstein journal of organic chemistry.

Crystal structure and u.v. photoelectron spectra of tetrakis-(6-methyl-2-oxopyridinato)dirhodium

I. H. Hillier, C. Garner, W. Clegg, 1980 .

Stereochemical control of axial binding for dirhodium(II) complexes

I. H. Hillier, C. Garner, W. Clegg, 1980 .

Electronic structure of the octachlorodimolybdenum(II) anion using X-ray emission and X-ray photoelectron spectroscopies

I. H. Hillier, D. Urch, C. Garner, 1979 .

Diruthenium(II) tetrakis-6-methyl-2-oxypyridine, [Ru2(mph)4], and comparisons of the metalmetal bonding in [M2(mhp)4] (M = Mo, Ru, or Rh) complexes

I. H. Hillier, C. Garner, W. Clegg, 1981 .

The effect of water on the Claisen rearrangement of allyl vinyl ether:theoretical methods including explicit solvent and electron correlation

M. Vincent, I. H. Hillier, J. Guest, 1997 .

Claisen rearrangement of aliphatic allyl vinyl ethers in the presence of copper(II) bisoxazoline.

M. Vincent, I. H. Hillier, B. Balta, 2008, The Journal of organic chemistry.

Effect of Solvent on the Claisen Rearrangement of Allyl Vinyl Ether Using ab initio Continuum Methods

Richard J. Hall, N. Burton, I. H. Hillier, 1994 .

The use of methods involving semi-empirical molecular orbital theory to study the structure and reactivity of transition metal complexes.

I. H. Hillier, J. Mcnamara, Matthias Mohr, 2003, Faraday discussions.

Mechanism of secondary crystallization of polymethylene

I. H. Hillier, M. Gordon, 1965 .

The crystallization of poly(ethylene oxide) fractions: Temperature dependence of growth rate

C. Booth, D. Beech, I. H. Hillier, 1972 .

Lithium Choreography Determines Contrasting Stereochemical Outcomes of Aryl Migrations in Benzylic Carbamates, Ureas and Thiocarbamates

M. Vincent, I. H. Hillier, J. Clayden, 2015 .

Reversible aryl migrations in metallated ureas: controlled inversion of configuration at a quaternary carbon atom.

Daniel J. Tetlow, M. Vincent, I. H. Hillier, 2013, Chemical communications.

VARIABLE PHOTON ENERGY PHOTOELECTRON-SPECTROSCOPY OF OSO4 AND PSEUDOPOTENTIAL CALCULATIONS OF THE VALENCE IONIZATION ENERGIES OF OSO4 AND RUO4

M. Guest, I. H. Hillier, Jennifer C. Green, 1992 .

Photoelectron spectroscopy with variable photon energy. A study of the metal hexacarbonyls M(CO)6 where M = Cr, Mo, and W

B. Dobson, M. Payne, I. H. Hillier, 1987 .

The valence ionization energies of Ni(CN)42− studied by X-ray emission spectroscopy and by an ab initio green's function calculation

M. Vincent, M. Guest, I. H. Hillier, 1985 .

The calculation of the ionization energies of CrOCl3 by configuration-interaction and ΔSCF methods

M. Guest, I. H. Hillier, K. Seddon, 1979 .

Photoelectron spectroscopy of transition metal complexes

I. H. Hillier, 1979 .

The electronic structure of transition metal complexes containing organic ligands: IV. Low and high energy photoelectron spectra andab initioSCF MO calculations of iron tricarbonyl trimethylenemethane

D. R. Lloyd, M. Guest, I. H. Hillier, 1974 .

The nature and function of the catalytic centres of the DMSO reductases.

I. H. Hillier, J. Mcnamara, Jonathan P McNamara, 2005, Dalton transactions.

The bonding and photoelectron spectra of Mn(CO)5H and Mn(CO)5CH3

M. Guest, I. H. Hillier, M. Hall, 1972 .

Theoretical study of the inversion barriers of monochloramine and hydroxylamine

I. H. Hillier, S. A. Jarrett-Sprague, 1990 .

The origin of the conformational preference of N,N'-diaryl-N,N'-dimethyl ureas.

M. Vincent, I. H. Hillier, U. Hennecke, 2010, Physical chemistry chemical physics : PCCP.

Ab initio SCF-MO calculations of the electronic structures of PH3, PF3 and PMe3

I. H. Hillier, V. Saunders, 1970 .

On the structure and valence ionization energies of o-benzyne

M. Vincent, M. Guest, I. H. Hillier, 1987 .

The electronic structure of dinuclear transition-metal complexes containing metal—metal interactions: I. He(I) and HE(II) photoelectron spectra of hexacarbonyldicobalt (μ-alkyne) complexes

I. H. Hillier, D. J. Stufkens, A. Oskam, 1980 .

Electrochemical oxidation of organometallic complexes. Carbene and Lewis base complexes of chromium, molybdenum, and tungsten carbonyls

I. H. Hillier, M. Hall, J. McCleverty, 1973 .

Ab initio molecular orbital calculations of transition metal complexes. I. The electronic structure of nickel tetracarbonyl and chromium hexacarbonyl

I. H. Hillier, V. Saunders, 1971 .

Solvation and solid state effects on the structure and energetics of the tautomers of creatinine

S. P. Greatbanks, N. Burton, I. H. Hillier, 1997 .

Theoretical Studies of Transannular Interactions. II. The Triplet States of the Paracyclophanes

L. Glass, S. Rice, I. H. Hillier, 1966 .

Electron spin resonance spectrum of tetraphenylarsonium tetra-chloro-oxochromate(V)

M. Guest, I. H. Hillier, Carol M. Taylor, 1976 .

On the nature of the ligand core hole states of transition metal carbonyls

I. H. Hillier, P. Ford, 1984 .

Catalytic cycles for the reduction of [UO2]2+ by cytochrome c7 proteins proposed from DFT calculations.

I. H. Hillier, M. Sundararajan, A. Campbell, 2008, The journal of physical chemistry. A.

Ab Initio Quantum Chemical Calculations on Uranyl UO2+ 2, Plutonyl PuO2+ 2, and Their Nitrates and Sulfates.

M. Vincent, I. H. Hillier, A. Wallwork, 1995 .

On the origin of satellite peaks in the high energy photoelectron spectra of some transition metal carbonyls

I. H. Hillier, M. Barber, J. Connor, 1971 .

Experimental and theoretical study of the electronic structures of thionyl fluoride, sulphur tetrafluoride and sulphur tetrafluoride oxide

D. R. Lloyd, B. Dobson, I. H. Hillier, 1981 .

Speciation in Aqueous Zinc Chloride. An ab Initio Hybrid Microsolvation/Continuum Approach

M. Vincent, O. Parchment, I. H. Hillier, 1996 .

Calculations of the structures, stabilities, Raman spectra, and NMR spectra of cadmium halide hydroxide (CdCln(OH2)a2-n, CdBrn(OH2)a2-n), and zinc chloride hydroxide (ZnCln(OH2)a2-n) species in aqueous solution

M. Guest, N. Burton, I. H. Hillier, 1992 .

Ab initio calculations of the bonding in phosphine, phosphorus trifluoride, and trimethylphosphine

I. H. Hillier, V. Saunders, 1970 .

Ab initio calculations of transition metal complexes

D. R. Lloyd, M. Guest, I. H. Hillier, 1974 .

Accurate calculations of the oxo–hydroxy tautomers of uracil

Ian R. Gould, I. Gould, I. H. Hillier, 1990 .

An ab initio study of tautomerism of uracil, thymine, 5-fluorouracil, and cytosine

I. H. Hillier, Martin J. Scanlan, 1984 .

A theoretical study of the infrared spectrum of uracil

M. Vincent, I. Gould, I. H. Hillier, 1992 .

The crystallization of fractions of partially isotactic poly(propylene oxide)

C. Booth, I. H. Hillier, D. Dodgson, 1970 .

Electronic structure and assignment of the ultraviolet photoelectron spectra of 6-methyl-2-oxo-pyridine complexes of dichromium(II) and dimolybdenum(II)

M. Guest, I. H. Hillier, Michael J Knight, 1980 .

The electronic structure of VO2+, CrO3+, and MoO3+ complexes

J. Kendrick, I. H. Hillier, C. Garner, 1975, Nature.

Single-crystal electronic spectrum of tetraphenylarsonium oxotetrachlorochromate(V), [C6H5)4As][CrOC14], and an ab initio calculation of the bonding and excited states of oxotetrachlorochromate(V)

J. Kendrick, I. H. Hillier, P. Lambert, 1976 .

The electronic structure of CrO3+ and MoO3+ complexes

M. Guest, I. H. Hillier, C. Garner, 1975 .

A quantum-mechanical study of the (110) surface of sphalerite (ZnS) and its interaction with Pb2+ species

I. H. Hillier, K. Wright, K. Wright, 2003 .

Ab initio molecular orbital calculations of transition metal complexes

M. Guest, I. H. Hillier, M. Hall, 1973 .

Ab initio molecular orbital calculations of transition metal complexes: III. The ground states of the permanganate, chromate and vanadate ions as studied by extended basis SCF-MO calculations and X-ray spectroscopy

I. H. Hillier, V. Saunders, M. Barber, 1972 .

Multiple melting transitions in fractions of partially isotactic poly(propylene oxide)

C. Booth, I. H. Hillier, C. Devoy, 1970 .

A theoretical interpretation of the satellite peaks associated with core electron ionization of N2O

J. Kendrick, I. H. Hillier, T. Darko, 1976 .

Configuration interaction calculations of the satellite peaks in the X-ray photoelectron (ESCA) spectra of H2O, N2, CO, C3O2 and Ni(CO)4

J. Kendrick, I. H. Hillier, 1975 .

Comparison of embedded cluster models to study zeolite catalysis: Proton transfer reactions in acidic chabazite

Paul Sherwood, Ian H. Hillier, Stephen P. Greatbanks, 1997, J. Comput. Chem..

Adsorption of water and methanol on zeolite Bro/nsted acid sites: An ab initio, embedded cluster study including electron correlation

P. Sherwood, S. P. Greatbanks, N. Burton, 1996 .

Adsorption energies of NH3 and NH4+ in zeolites. An embedded cluster model including electron correlation

Richard J. Hall, I. Gould, P. Sherwood, 1995 .

The structure and stability of the dications, XH2+itn(X = N, O, P, S)

M. Guest, I. H. Hillier, S. Pope, 1983 .

CHEMICAL REACTIVITY STUDIED BY HYBRID QM/MM METHODS

I. H. Hillier, 1999 .

Enzyme-activated surfactants for dispersion of carbon nanotubes.

I. H. Hillier, B. Cousins, Yanning Li, 2009, Small.

Low energy photoelectron spectroscopy of solids. Photoelectron spectra of carbonate, phosphate, sulphate, triborate and ethanoate ions

I. H. Hillier, J. Connor, M. Considine, 1978 .

The binding of nitric oxide at the Cu(i) site of copper nitrite reductase and of inorganic models: DFT calculations of the energetics and EPR parameters of side-on and end-on structures.

N. Burton, I. H. Hillier, M. Sundararajan, 2007, Physical chemistry chemical physics : PCCP.

Insights into the Activity and Specificity of Trypanosoma cruzi trans-Sialidase from Molecular Dynamics Simulations

M. Vincent, I. H. Hillier, Felicity L. Mitchell, 2013, Biochemistry.

Interactions of the (001) surface of muscovite with Cu(II), Zn(II), and Cd(II): A computer simulation study

I. H. Hillier, M. Nygren, K. Wright, 2000 .

Calculation of transition state structures and kinetic isotope effects in the Claisen rearrangement of allyl vinyl ether and chorismic acid

I. H. Hillier, M. M. Davidson, 1994 .

MC−SCF study of the Diels-Alder reaction between ethylene and butadiene

Martin J. Field, Fernando Bernardi, Michael A. Robb, 1988 .

Elucidation of the mechanism of alkene epoxidation by hydrogen peroxide catalysed by titanosilicates: a computational study

M. Vincent, I. H. Hillier, D. Tantanak, 1998 .

A theoretical study of the infrared spectra of guanine tautomers

M. Vincent, I. Gould, I. H. Hillier, 1993 .

A new theoretical prediction of the infrared spectra of cytosine tautomers

M. Vincent, I. Gould, I. H. Hillier, 1992 .

ON THE SITE OF PROTONATION OF THE 2‐AMINOIMIDAZO(5,1‐F)(1,2,4)TRIAZINE SYSTEM: X‐RAY, CARBON‐13 NUCLEAR MAGNETIC RESONANCE, AND CNDO/2 STUDIES

J. P. Riley, Peter Murray-Rust, J. Murray-Rust, 1980 .

Ab initio hybrid quantum mechanical/molecular mechanical studies of the mechanisms of the enzymes protein kinase and thymidine phosphorylase

N. Burton, I. H. Hillier, D. Sheppard, 2000 .

Prediction of the mechanisms of enzyme-catalysed reactions using hybrid quantum mechanical/molecular mechanical methods.

N. Burton, I. H. Hillier, D. Sheppard, 1998, Faraday discussions.

A theoretical study, using ab initio methods, of tautomerism in 3-amino-1,2,4-triazole in the gas phase and in aqueous solution

H. Schaefer, O. Parchment, J. O. Morley, 1992 .

Modelling of electrostatic interactions between nucleotide bases using distributed multipoles

K. I. Trollope, I. Gould, I. H. Hillier, 1993 .

Accurate calculations of the relative energies of the tautomers of cytosine and guanine

I. Gould, I. H. Hillier, 1989 .

On the geometric structure and vibrational frequencies of o-benzyne. An ab initio study including electron correlation

M. Vincent, I. H. Hillier, K. Rigby, 1987 .

Geometric Structure and Vibrational Frequencies of o-Benzyne. An ab initio Study Including Electron Correlation.

M. Vincent, I. H. Hillier, K. Rigby, 1987 .

A theoretical and experimental study of the electronic structure of PF3O and the ligand properties of PF3

D. R. Lloyd, I. H. Hillier, V. Saunders, 1970 .

Low-energy photoelectron spectroscopy of solids. Electronic structure of the cyanide, nitrite, and nitrate ions

I. H. Hillier, J. Connor, M. Considine, 1977 .

Rearrangement and fragmentation processes on the potential energy surfaces of thioformaldehyde molecule and cation

M. Guest, I. H. Hillier, S. Pope, 1985 .

A theoretical study of protonated N2O

M. Vincent, I. H. Hillier, 1986 .

Theoretical study of reactive processes in the FH + 2 system by ab initio MCSCF-CI and diatomics-in-molecules calculations

J. Kendrick, I. H. Hillier, P. Kuntz, 1978 .

A theoretical study of methoxy group rotation in anisole

M. Vincent, I. H. Hillier, 1990 .

The acidity of tert-butyl alcohol in near- and supercritical water: a polarizable continuum approach.

I. H. Hillier, Luminita C. Jitariu, A. Masters, 2004, The Journal of chemical physics.

Core electron ionization energies and electronic structure of Ti(NO3)4 and Cu(NO3)2

I. H. Hillier, C. Garner, P. Ford, 1983 .

Theoretical studies of the tautomeric equilibriums and isomer energetics of 2-, 3-, and 4-hydroxypyridine

A. MacDowell, I. H. Hillier, Martin J. Scanlan, 1983 .

Localized orbital calculations of the bonding in SO 42−, SO2F2, ClO3F and SOCL2

M. Guest, I. H. Hillier, 1972 .

QUANTUM CELL MODEL EQUATION OF STATE

I. H. Hillier, J. Walkley, 1964 .

An analysis of reaction pathways for proton tunnelling in methylamine dehydrogenase

G. Tresadern, N. Burton, I. H. Hillier, 2006, Philosophical Transactions of the Royal Society B: Biological Sciences.

A theoretical study, including correlation, of the low-lying states of the ethynyl radical

M. Guest, J. Kendrick, I. H. Hillier, 1975 .

ab initio molecular orbital study of the geometry of the interhalogens

M. Guest, I. H. Hillier, M. Hall, 1973 .

Cooperative effects in the structuring of fluoride water clusters: Ab initio hybrid quantum mechanical/molecular mechanical model incorporating polarizable fluctuating charge solvent

Nathaniel O. J. Malcolm, Richard A. Bryce, Mark A. Vincent, 1998 .

Photoelectron asymmetry measurements for CHF3 and CF4 in the photon energy range 19 to 80 eV

B. Dobson, I. H. Hillier, A. W. Potts, 1985 .

A theoretical study of the 1s photoelectron spectrum of O2

J. Kendrick, I. H. Hillier, T. Darko, 1977 .

Configuration interaction calculations of the Auger spectrum of CH4, HF, H2O and CO

J. Kendrick, I. H. Hillier, 1976 .

A computational method of performing MC SCF calculations using bonded functions

J. Kendrick, I. H. Hillier, 1976 .

Ab initio calculation of the potential energy surface and cross sections for the reactions Ne+2 + He → NeHe+ + Ne and Ne+2 + Ne + He

I. H. Hillier, P. Kuntz, M. Doran, 1979 .

Quantum Cell Model. II. A Corresponding‐States Approach to an Equation of State at High Densities

I. H. Hillier, J. Walkley, W. I. Jenkins, 1965 .

Ab initio CI calculations on the ionized states of [Co2(η5-C5H5)2(CO)2] and [Co2(η5-C5H5)2(NO)2]

I. H. Hillier, G. E. Quelch, 1988 .

Single‐Particle Theory for Systems at High Densities. II. Solid Argon and Argon—Quinol Clathrate

I. H. Hillier, J. Walkley, 1965 .

Single‐Particle Theory for Systems at High Densities. I. Characteristic Reduction Parameters for the Mie—Lennard‐Jones Pair Interaction Potential from Zero‐Point Crystal Data

I. H. Hillier, M. S. Islam, J. Walkley, 1965 .

Quantum Cell Model. I. The Uniform Potential Approximation

I. H. Hillier, J. Walkley, 1964 .

A theoretical study of the formation of a nitrogen-nitrogen triple bond from RNH2 and NO species: implications for the selective catalytic reduction of nitrogen oxides

M. Vincent, I. H. Hillier, D. Tantanak, 2003 .

EXPLORATION OF THE MECHANISM OF THE OXIDATION OF SULFUR DIOXIDE AND BISULFITE BY HYDROGEN PEROXIDE IN WATER CLUSTERS USING AB INITIO METHODS

M. Vincent, Ian J. Palmer, I. H. Hillier, 1998 .

Mechanism of the hydrolysis of halogen nitrates in small water clusters studied by electronic structure methods.

I. H. Hillier, J. Mcnamara, 2001 .

Semi-empirical molecular orbital methods including dispersion corrections for the accurate prediction of the full range of intermolecular interactions in biomolecules.

I. H. Hillier, J. Mcnamara, Jonathan P McNamara, 2007, Physical chemistry chemical physics : PCCP.

Crystallization of poly(ethylene oxide) fractions: Crystallization isotherms

C. Booth, D. Beech, I. H. Hillier, 1972 .

Theoretical analysis of peptidyl alpha-ketoheterocyclic inhibitors of human neutrophil elastase: Insight into the mechanism of inhibition and the application of QM/MM calculations in structure-based drug design.

M. Gleeson, N. Burton, I. H. Hillier, 2004, Organic & biomolecular chemistry.

The mechanism of adenosine deaminase catalysis studied by QM/MM calculations: The role of histidine 238 and the activity of the alanine 238 mutant

M. Gleeson, N. Burton, I. H. Hillier, 2003 .

Direct dynamics calculations of reaction rate and kinetic isotope effects in enzyme catalysed reactions.

G. Tresadern, N. Burton, I. H. Hillier, 2003, Faraday discussions.

A soft X-ray fluorescence spectrometer for studies of molecular electronic structure

A. MacDowell, I. H. Hillier, J. West, 1983 .

Assessment of QM/MM Scoring Functions for Molecular Docking to HIV-1 Protease

Richard A. Bryce, Pedro Fong, Jonathan P. McNamara, 2009, J. Chem. Inf. Model..

AB INITIO QUANTUM CHEMICAL CALCULATIONS ON URANYL UO22+, PLUTONYL PUO22+, AND THEIR NITRATES AND SULFATES

M. Vincent, I. H. Hillier, A. Wallwork, 1995 .

Observation of resonance effects in the relative partial photoionization cross sections of the d bands of M(CO)6, M = Cr, Mo and W

B. Dobson, M. Payne, I. H. Hillier, 1986 .

Molecular electronic structure calculations employing a plane wave basis: A comparison with Gaussian basis calculations

M. J. Gillan, Neil A. Burton, M. Gillan, 1996 .

Theoretical study of the satellite structure in the N1s and O1s photoelectron spectra of p-nitroaniline

I. H. Hillier, P. Ford, 1984 .

Satellite structure in the 1s photoelectron spectra of CH4, NH3 and H2O, calculated by ab initio methods

M. Guest, I. H. Hillier, D. Moncrieff, 1983 .

A “Level–Shifting” method for converging closed shell Hartree–Fock wave functions

V. R. Saunders, I. H. Hillier, V. Saunders, 1973 .

How do enzymes reduce metals? The mechanism of the reduction of Cr(VI) in chromate by cytochrome c7 proteins proposed from DFT calculations.

I. H. Hillier, M. Sundararajan, A. Campbell, 2011, Faraday discussions.

Structure and ionization energies of some analogues of iron-only hydrogenases studied by density functional theory methods

N. Burton, I. H. Hillier, M. Sundararajan, 2006 .

Development of parameter sets for semi-empirical MO calculations of transition metal systems: iron parameters for iron-sulfur proteins.

Mahesh Sundararajan, I. H. Hillier, M. Sundararajan, 2005, Journal of molecular graphics & modelling.

An embedding approach for the calculation of STM images: Method development and application to galena (PbS)

S. P. Greatbanks, I. H. Hillier, K. Rosso, 1997 .

Molecular dynamics simulation of the ionization of hydrogen chloride in water clusters using a quantum mechanical potential

I. H. Hillier, A. Masters, R. Buesnel, 1995 .

Prediction of the structures and vibrational frequencies of oxywater and 1- and 2-hydrotrioxy by the study of oxyhydrogen species, using density functional theory and high level ab initio methods

M. Vincent, N. Burton, I. H. Hillier, 1996 .

Photoelectron spectra and electronic structure of the transition metal dichlorides, MCl2(M = Cr, Mn, Fe, Co, Ni)

Edmond P. F. Lee, M. Guest, I. H. Hillier, 1980 .

Photoelectron asymmetry measurements for CFCl3, CF 2Cl2 and CF3Cl in the photon energy range 18-80 eV

B. Dobson, I. H. Hillier, A. W. Potts, 1985 .

Assessment of approximate quantum chemical methods for calculating the interaction energy of nucleic acid bases with graphene and carbon nanotubes

M. Vincent, N. Burton, I. H. Hillier, 2010 .

Binding of Pollutant Aromatics on Carbon Nanotubes and Graphite

Ian H. Hillier, Anitha Ramraj, I. H. Hillier, 2010, J. Chem. Inf. Model..

The interaction of carbohydrates and amino acids with aromatic systems studied by density functional and semi-empirical molecular orbital calculations with dispersion corrections.

M. Vincent, I. H. Hillier, J. Mcnamara, 2008, Physical chemistry chemical physics : PCCP.

Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules?

M. Vincent, I. H. Hillier, X. Shan, 2007, Physical Chemistry, Chemical Physics - PCCP.

Thermal Rate Coefficients via Variational Transition State Theory for the Unimolecular Decomposition/Isomerization of 1-Pentyl Radical: Ab Initio and Direct Dynamics Calculations.

I. H. Hillier, M. Pilling, S. Robertson, 2003 .

Satellite phenomena in the high energy photoelectron spectra of tetramethyl-p-phenylenediamine (TMPD), tetracyanoquinodimethane (TCNQ), and their derivatives. Experimental and theoretical study

L. Aarons, M. Guest, I. H. Hillier, 1973 .

Core-Level Satellites in the X-ray Photo-Electron Spectra of Tetra-cyanoquinodimethane and its Metal Salts

I. H. Hillier, John Meurig Thomas, H. Kuroda, 1972 .

Ab initio configuration interaction calculations of the NIs (NO2) core-hole states of p-nitroaniline

I. H. Hillier, P. Ford, 1982 .

Master equation methods for multiple well systems: application to the 1-,2-pentyl system.

I. H. Hillier, M. Pilling, S. Robertson, 2007, Physical chemistry chemical physics : PCCP.

Correlation effects and the 1s hole satellite spectrum of N2

M. Guest, J. Kendrick, I. H. Hillier, 1977 .

Comments on the Influence of Intermediate Excitons and Exchange Forces on the Interaction in Molecular Crystals: The Crystal Structure of Chlorine

S. Rice, I. H. Hillier, 1967 .

An alternative to pseudopotentials: a core—valence approximation scheme for molecular calculations

I. H. Hillier, V. Saunders, J. C. Campbell, 1980 .

Statistics of Random Placement, Subject to Restrictions, on a Linear Lattice

I. H. Hillier, M. Gordon, 1963 .

An ab initio study of the structure and energetics of the bisulfite ion in the gas phase and in aqueous solution

M. Vincent, Ian J. Palmer, I. H. Hillier, 1997 .

Adsorption of NxOy-Based Molecules on Large Water Clusters: An Experimental and Theoretical Study

I. H. Hillier, J. Whitehead, M. Ahmed, 1997 .

FORMATION OF H2SO4 FROM SO3, AND H2O, CATALYSED IN WATER CLUSTERS

I. H. Hillier, J. Whitehead, E. Akhmatskaya, 1997 .

Hydrolysis of SO3 and ClONO2 in water clusters - A combined experimental and theoretical study

M. Vincent, Ian J. Palmer, I. H. Hillier, 1997 .

Modelling the binding of HIV-reverse transcriptase and nevirapine: an assessment of quantum mechanical and force field approaches and predictions of the effect of mutations on binding.

Neil A Burton, N. Burton, I. H. Hillier, 2010, Physical chemistry chemical physics : PCCP.

What is the mechanism of phosphoryl transfer in protein kinases? A hybrid quantum mechanical/molecular mechanical study

N. Burton, I. H. Hillier, D. Sheppard, 1999 .

X-Ray and molecular dynamics studies of concanavalin-A glucoside and mannoside complexes Relating structure to thermodynamics of binding

James Raftery, John R. Helliwell, Jarjis Habash, 1998 .

Can the semiempirical PM3 scheme describe iron‐containing bioinorganic molecules?

Jun Ge, Andrew Campbell, Jonathan P. McNamara, 2006, J. Comput. Chem..

A theoretical study of hydrolysis by phospholipase A2: the catalytic role of the active site and substrate specificity

Bohdan Waszkowycz, I. H. Hillier, B. Waszkowycz, 1990 .

Initial Studies Directed toward the Rational Design of Aqueous Graphene Dispersants

M. Vincent, S. Yeates, A. Vijayaraghavan, 2019, ACS omega.

Ab initio calculations of the potential-energy curves of the low-lying states of NeC2+, ArC2+, NeO2+ and ArO2+

M. Vincent, I. H. Hillier, 1988 .

A QM/MM study of fluoroaromatic interactions at the binding site of carbonic anhydrase II, using a DFT method corrected for dispersive interactions.

N. Burton, I. H. Hillier, Claudio A. Morgado, 2008, Physical chemistry chemical physics : PCCP.

QM/MM studies of Ni-Fe hydrogenases: the effect of enzyme environment on the structure and energies of the inactive and active states.

N. Burton, I. H. Hillier, M. Sundararajan, 2008, Physical chemistry chemical physics : PCCP.

Correlation effects and the metal–ligand bond length in Cr(NO)4

M. Vincent, M. Guest, I. H. Hillier, 1986 .

Theoretical Studies of Transannular Interactions. III. The Absorption and Emission Spectra of a Multilayered Paracyclophane

L. Glass, S. Rice, I. H. Hillier, 1966 .

Experimental and Theoretical Study of the Valence Band of Polyethylene

I. H. Hillier, John Meurig Thomas, M. Barber, 1972 .

Ab initio study of the symmetric reaction path of H 2 with a surface V center in magnesium oxide

M. Guest, J. Kendrick, I. H. Hillier, 1983 .

Ab initio calculations, including d-orbitals, of the electronic structure of the sulphate ion

I. H. Hillier, V. Saunders, 1969 .

An approximate molecular orbital theory of large molecules. General formalism and application to the sulphate ion and sulphur hexafluoride

I. H. Hillier, 1969 .

STRUCTURES ON THE SINGLET AND TRIPLET O3H2 POTENTIAL ENERGY SURFACES : IMPLICATIONS FOR PHOTONUCLEATION OF WATER IN THE PRESENCE OF MOLECULAR OXYGEN

M. Vincent, I. H. Hillier, 1995 .

Electron correlation and the nature of the sextuple bond in the dimolybdenum molecule

M. Guest, I. H. Hillier, P. Atha, 1980 .

A stepwise reaction path for the homolytic chemisorption of H2 onto the MgO (100) surface

N. Burton, I. H. Hillier, Simon B. Andrews, 1997 .

High energy photoelectron spectroscopy of transition metal complexes. Part 3.—Direct measurement and interpretation of the core level shifts between free and complexed CO, and the bonding in some substituted manganese pentacarbonyls

I. H. Hillier, M. Hall, M. Barber, 1973 .

High energy photoelectron spectroscopy of transition metal complexes. Part 1.—Bonding in substituted and unsubstituted first row carbonyls

M. Guest, I. H. Hillier, M. Hall, 1972 .

The non-covalent functionalisation of carbon nanotubes studied by density functional and semi-empirical molecular orbital methods including dispersion corrections.

M. Vincent, I. H. Hillier, J. Mcnamara, 2008, Physical chemistry chemical physics : PCCP.

QM/MM simulations of carbohydrates

I. H. Hillier, R. Bryce, J. Mcnamara, 2006 .

A single crystal model for the crystallization rate of bulk polymethylene

I. H. Hillier, M. Gordon, 1964 .

High energy photoelectron spectroscopy of transition metal complexes. Part 4.—Bis(arene) and related complexes of chromium, manganese and iron

I. H. Hillier, J. Connor, L. M. R. Derrick, 1974 .

Ab initio calculations of the structure and infrared spectrum of PO2, P2O and P4O

I. Gould, I. H. Hillier, S. A. Jarrett-Sprague, 1990 .

What form of NG-hydroxy-L-arginine is the intermediate in the mechanism of NO synthase? QM and QM/MM calculations of substrate-active site interactions

Iñaki Morao, N. Burton, I. H. Hillier, 2003 .

Theoretical study of the electronic structure of the transition metal dimers, Sc2, Cr2, Mo2 and Ni2

M. Guest, I. H. Hillier, C. Wood, 1980 .

Ab Initio Calculations of the Ground, Excited, and Ionic States of Titanium and Vanadium Tetrachlorides

J. Kendrick, I. H. Hillier, 1976 .

Calculation of the satellite structure in the X-ray photoelectron spectra of metal carbonyls

I. H. Hillier, G. Mitcheson, 1979 .

Ab initio molecular orbital calculations of transition metal complexes: II. The electronic structure of the tetracyanonickelate anion and nickel cyclopentadienyl nitrosyl

I. H. Hillier, V. Saunders, 1972 .

Separated-channel static-exchange calculations of the photoionisation of the 1πg orbital of O2

I. H. Hillier, V. Saunders, J. J. Delaney, 1981 .

Stieltjes-Tchebycheff calculations in the static-exchange approximation of photoexcitation and ionisation in water

I. H. Hillier, V. Saunders, J. J. Delaney, 1981 .

Electron delocalization in the metallabenzenes: a computational analysis of ring currents.

N. Burton, I. H. Hillier, Jens M. H. Thomas, 2008, The journal of physical chemistry. A.

Embedded Cluster Model for the ab Initio Study of Broensted Acidity in Zeolites

P. Sherwood, S. P. Greatbanks, I. H. Hillier, 1994 .

Assessment of quantum mechanical continuum models of solvation: the prediction of tautomer equilibria, partition coefficients and amine basicity

N. Burton, I. H. Hillier, D. Green, 1993 .

Solvation of alanine dipeptide: a quantum mechanical treatment

I. Gould, I. H. Hillier, 1993 .

Binding Energy of F(H2O)- and the Simulation of Fluoride Water Clusters Using a Hybrid QM/MM (Fluctuating Charge) Potential

M. Vincent, I. H. Hillier, R. Bryce, 1999 .

On the bonding and the photoelectron spectra of Ni(PF3)4 and Pt(PF3)4

D. R. Lloyd, I. H. Hillier, V. Saunders, 1970 .

A theoretical study of the protomeric equilibrium of 6-chloro-2-hydroxypyridine in the gas phase and in solution

O. Parchment, I. H. Hillier, D. Green, 1991 .

Nature of Cr—Cr “quadruple bond”. Photoelectron spectra of solid tetra-µ-acetatodichromium(II), solid and gaseous tetra-µ-trifluoroacetate-dichromium(II), and gaseous tetra-µ-{6-methyl-2-hydroxypyridine}-dichromium(II) and -dimolybdenum(II)

A. A. MacDowell, M. Guest, I. H. Hillier, 1979 .

A theoretical study of the ion structures produced by the reaction of the s-propyl cation with water

M. Guest, I. H. Hillier, S. M. Smith, 1988 .

Accurate Prediction of Adsorption Energies on Graphene, Using a Dispersion-Corrected Semiempirical Method Including Solvation

Mark A. Vincent, Ian H. Hillier, M. Vincent, 2014, J. Chem. Inf. Model..

Catalytic Mechanism of the Enzyme Papain: Predictions with a Hybrid Quantum Mechanical/Molecular Mechanical Potential

N. Burton, I. H. Hillier, M. J. Harrison, 1997 .

A solvation model using a hybrid quantum mechanical/molecular mechanical potential with fluctuating solvent charges

Richard A. Bryce, Neil A. Burton, N. Burton, 1997 .

PREDICTION OF TRANSITION STATE STRUCTURE IN PROTEIN TYROSINE PHOSPHATASE CATALYSIS USING A HYBRID QM/MM POTENTIAL

N. Burton, I. H. Hillier, P. Jewsbury, 1997 .

Structure and Reactivity of Dinitrogen Pentoxide in Small Water Clusters Studied by Electronic Structure Calculations

I. H. Hillier, Jonathan P. McNamara and, 2000 .

A corrective potential for hydrogen in density functional calculations

N. Burton, I. H. Hillier, Simon B. Andrews, 1997 .

Monte Carlo simulations of water clusters on a parallel computer using an ab initio potential

N. Burton, I. H. Hillier, E. Akhmatskaya, 1997 .

On the contribution of orbital relaxation to ESCA chemical shifts

I. H. Hillier, V. Saunders, M. H. Wood, 1970 .

Crystal orbital studies of chemisorption. Adsorption on graphite and aluminium

R. Lavery, I. H. Hillier, 1978 .

Crystal orbital studies of chemisorption: the adsorption of molecular hydrogen on beryllium

R. Lavery, I. H. Hillier, 1976 .

Cluster and crystal orbital approaches to the adsorption of hydrogen on lithium metal

R. Lavery, I. H. Hillier, 1978 .

Electronic structure of some periodic polymers studied by ESCA and band structure calculation

R. Lavery, I. H. Hillier, M. Barber, 1975 .

Interpretation of the valence photoelectron spectra of Mn(CO)5H, Mn(CO)5CH3 and Fe(CO)4H2

D. R. Lloyd, M. Guest, I. H. Hillier, 1975 .

INTERPRETATION OF THE VALENCE PHOTOELECTRON SPECTRA OF MN(CO)5H, MN(CO)CH3 AND FE(CO)4H2

D. R. Lloyd, M. Guest, I. H. Hillier, 1975 .

The electronic structure of dinuclear transition-metal complexes containing metal—metal interactions: II. He(I) and He(II) photoelectron spectra of hexacarbonyldi-irondisulfur and related complexes

I. H. Hillier, A. Oskam, J. Louwen, 1980 .

Ab initio calculations of d orbital participation in some sulphur compounds

I. H. Hillier, V. Saunders, 1969 .

The dynamics of water exchange in gadolinium DOTA complexes studied by transition path sampling and potential of mean force methods.

N. Burton, I. H. Hillier, R. Dimelow, 2007, Physical chemistry chemical physics : PCCP.

Ab initio SCF–MO calculations of the bonding in phosphorus trichloride and phosphorus oxychloride

I. H. Hillier, V. Saunders, 1970 .

Determination of the barrier to CN bond rotation in captopril: Application of reference deconvolution to line‐shape analysis

G. Morris, I. H. Hillier, D. Green, 1990 .

Towards an accurate ab initio calculation of the transition state structures of the Diels–Alder reaction

M. Field, F. Bernardi, M. Robb, 1985 .

Cadmium sulfide and cadmium phosphide thin films from a single cadmium compound.

M. Vincent, I. H. Hillier, P. O’Brien, 2011, Inorganic chemistry.

Theoretical study of the electronic structure and barriers to rotation in H2O2 and H2S2

I. H. Hillier, V. Saunders, J. Wyatt, 1970 .

The effects of perfluorination on carbohydrate-pi interactions: computational studies of the interaction of benzene and hexafluorobenzene with fucose and cyclodextrin.

M. Vincent, N. Burton, I. H. Hillier, 2010, Physical chemistry chemical physics : PCCP.

Non-dissociative proton transfer in 2-pyridone–2-hydroxypyridine. An ab initio molecular orbital study

M. Field, I. H. Hillier, 1987 .

Non-Dissociative Proton Transfer in 2-Pyridone-2-Hydroxypyridine. An ab initio MO Study.

M. Field, I. H. Hillier, 1987 .

Configuration interaction calculations of the valence ionization energies of the water dimer

I. H. Hillier, V. Saunders, D. Moncrieff, 1982 .

Tautomeric equilibria in 2-hydroxypyridine and in cytosine. An assessment of density functional methods, including gradient corrections

Richard J. Hall, N. Burton, I. H. Hillier, 1994 .

A quantum Mechanical Investigation of the Conformational Energetics of the Alanine and Glycine Dipeptides in the Gas Phase and in Aqueous Solution

Ian R. Gould, Wendy D. Cornell, I. Gould, 1994 .

Calculation of the valence ionization energies of Ni(CO)4 and Cr(NO)4

M. Guest, I. H. Hillier, W. Niessen, 1989 .

Configuration interaction calculations of the O1s satellite spectrum of Cr(CO)6

M. Guest, I. H. Hillier, P. Ford, 1983 .

Correlation effects and the bonding and Cr–C bond strength in Cr(CO)6

I. H. Hillier, V. Saunders, D. Moncrieff, 1983 .

Ab initio calculation of the bonding in nickel tetracarbonyl

I. H. Hillier, V. Saunders, 1971 .

Correlation effects in the ground and ionic states of bis(.pi.-allyl)nickel

I. H. Hillier, V. Saunders, W. Niessen, 1985 .

Pseudopotential calculations of the geometry and ionization energies of palladium(II) acetylacetonate

M. Guest, J. Kendrick, N. Burton, 1989 .

The photoelectron spectrum of bis(π-allyl)nickel. A comparison between semi-empirical and ab initio green's function methods — a reply

I. H. Hillier, V. Saunders, W. Niessen, 1986 .

Correlation Effects in the Ground and Ionic States of Bis(π‐allyl)nickel

I. H. Hillier, V. Saunders, W. Niessen, 1986 .

On crystallization kinetics and bulk polymer morphology II—Polypropylene☆

I. H. Hillier, 1968 .

Structure and stability of galena (PbS) at the interface with aqueous solution: a combined embedded cluster/reaction field study

Richard J. Hall, M. Vincent, I. H. Hillier, 2000 .

The relation between hydrogen-bond strengths and vibrational frequency shifts: a theoretical study of complexes of oxygen and nitrogen proton acceptors and water

I. Gould, I. H. Hillier, 1994 .

High energy photoelectron spectroscopy of transition metal complexes. Part 2.—Metallocenes

I. H. Hillier, M. Hall, M. Barber, 1973 .

Conformational behaviour of the architectural units of peptides and proteins. Assessment of current understanding by ab initio quantum mechanical methods and refinement of the dipeptide energy surface.

B. Robson, I. H. Hillier, 1979, Journal of theoretical biology.

Accurate prediction of the relative energies of the tautomers of cytosine in the gas phase and in aqueous solution

I. H. Hillier, Martin J. Scanlan, 1984 .

Prediction of whole reaction paths for large molecular systems

I. H. Hillier, J. McDouall, S. S. Chiu, 1994 .

Gas-phase core-electron ionization energies of cyanoguanidine

A. MacDowell, I. H. Hillier, Martin J. Scanlan, 1982 .

The charge distribution in complexes Mo–Mo or Cr–Cr ‘quadruple’ bonds, studied by gas-phase X-ray photoelectron spectroscopy

I. H. Hillier, C. Garner, P. Atha, 1981 .

AN ALTERNATIVE ROLE FOR THE CONSERVED ASP RESIDUE IN PHOSPHORYL TRANSFER REACTIONS

N. Burton, I. H. Hillier, D. Sheppard, 1998 .

A localized orbital interpretation of ESCA chemical shifts on phosphine co-ordination

M. Guest, I. H. Hillier, V. Saunders, 1971 .

On the Intensity Distribution of Excimer Emission

L. Glass, S. Rice, I. H. Hillier, 1966 .

Ab initio refinement of an orbital-centred force field for biomolecules: orbital localisation and parameterisation of the C-O-P(O2)-O-C fragment of nucleotides.

B. Robson, I. H. Hillier, E. Platt, 1981, Journal of theoretical biology.

A new SCF procedure and its applications to ab initio calculations of the states of the fluorosulphate radical

I. H. Hillier, V. Saunders, 1970 .

Structure, stability and energetics of the neutral and singly and doubly ionized first- and second-row hydrides

M. Guest, I. H. Hillier, S. Pope, 1984 .

Extreme tunnelling in methylamine dehydrogenase revealed by hybrid QM/MM calculations: potential energy surface profile for methylamine and ethanolamine substrates and kinetic isotope effect values

Gary Tresadern, Neil A. Burton, G. Tresadern, 2003 .

Calculations of hydrogen tunnelling and enzyme catalysis: A comparison of liver alcohol dehydrogenase, methylamine dehydrogenase and soybean lipoxygenase

Hong Wang, G. Tresadern, N. Burton, 2002 .

Modelling the binding of HIV-reverse transcriptase and nevirapine: an assessment of quantum mechanical and force field approaches and predictions of the effect of mutations on binding.

N. Burton, I. H. Hillier, R. K. Raju, 2010, Physical chemistry chemical physics : PCCP.

The structure and interaction energies of the weak complexes of CHClF2 and CHF3 with HCCH: a test of density functional theory methods.

M. Vincent, I. H. Hillier, 2011, Physical chemistry chemical physics : PCCP.

Mechanism and transition state structure for papain catalysed amide hydrolysis, using a hybrid QM/MM potential

I. Gould, N. Burton, I. H. Hillier, 1996 .

Atomic resolution crystal structures, EXAFS, and quantum chemical studies of rusticyanin and its two mutants provide insight into its unusual properties.

R. Strange, I. H. Hillier, M. Sundararajan, 2006, Biochemistry.

The development of a PM3 parameter set to describe iron–sulfur proteins

Mahesh Sundararajan, Neil A. Burton, N. Burton, 2005 .