M. Gillan

M. Gillan, G. D. Price, D. Alfé, 2002, Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences.

The structure and dynamics of sodium disilicate glass by molecular dynamics simulation

M. Gillan, G. Greaves, W. Smith, 1995 .

Ab initio simulations of the interaction between water and defects on the calcite (101-4) surface

Jennifer S. Lardge, M. Gillan, M. Watkins, 2010 .

The stability of bcc-Fe at high pressures and temperatures with respect to tetragonal strain

M. Gillan, G. D. Price, D. Alfé, 2008 .

New Vistas for First-Principles Simulation

V. Heine, M. Gillan, M. Payne, 1999 .

Possible thermal and chemical stabilization of body-centred-cubic iron in the Earth's core

Lidunka Vočadlo, Dario Alfè, M. J. Gillan, 2003, Nature.

FIRST-PRINCIPLES SPIN-POLARIZED CALCULATIONS ON THE REDUCED AND RECONSTRUCTED TIO2 (110) SURFACE

M. Gillan, J. A. White, N. Harrison, 1997 .

STRUCTURE AND DYNAMICS OF LIQUID SELENIUM

M. Gillan, G. Kresse, F. Kirchhoff, 1998 .

Defects in liquid selenium

M. Gillan, G. Kresse, F. Kirchhoff, 1999 .

Shell-model molecular dynamics simulation of superionic conduction in CaF2

M. Gillan, P. Lindan, 1993 .

Melting curve of materials: theory versus experiments

M. Gillan, G. D. Price, D. Alfé, 2004 .

Complementary approaches to the ab initio calculation of melting properties

M. Gillan, G. D. Price, D. Alfé, 2001, cond-mat/0111510.

Tight binding molecular dynamics studies of the viscosity of liquid selenium

M. Gillan, D. Bowler, D. Alfé, 2000 .

Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core

M. Gillan, G. D. Price, D. Alfé, 2001, cond-mat/0111431.

Iron under Earth’s core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations

M. Gillan, G. D. Price, D. Alfé, 2001, cond-mat/0107307.

Thermodynamics of hexagonal-close-packed iron under Earth’s core conditions

M. Gillan, G. D. Price, D. Alfé, 1999, cond-mat/9908400.

Structural stability of silica at high pressures and temperatures

M. Gillan, G. D. Price, A. Oganov, 2005 .

Calculation of properties of crystalline lithium hydride using correlated wave function theory

M. Gillan, F. Manby, D. Alfé, 2009 .

The Energetics of Frenkel Defects in Li2O from First Principles

M. Gillan, A. D. Vita, J. Lin, 1992 .

Collective dynamics in super-ionic CaF2. II. Defect interpretation

M. Gillan, 1986 .

Collective dynamics in superionic CaF2. I. Simulation compared with neutron-scattering experiment

M. Gillan, 1986 .

The simulation of superionic materials

M. Gillan, 1985 .

Computer simulation of ionic disorder in high-temperature PbF2

M. Gillan, A. Walker, M. Dixon, 1982 .

Quasi-elastic scattering in fast-ion conducting SrCl2: a molecular dynamics study

M. Gillan, M. Dixon, 1980 .

Disorder in superionic fluorites

D. D. Richardson, M. Gillan, 1979 .

Ab-initio melting curve and principal Hugoniot of tantalum

M. Gillan, D. Alfé, C. Cazorla, 2008 .

The adsorption of H2O on TiO2 and SnO2(110) studied by first-principles calculations

M. Gillan, J. Goniakowski, 1995, mtrl-th/9508009.

The Structure of the Stoichiometric and Reduced SnO2 (110) Surface

M. Gillan, L. Kantorovich, J. Goniakowski, 1995, mtrl-th/9505011.

Theory of spin waves in a multiple band itinerant antiferromagnet

M. Gillan, 1973 .

Upper bound on the free energy of the restricted primitive model for ionic liquids

M. Gillan, 1980 .

Molecular dynamics simulation of alkali-metal diffusion in alkali-metal disilicate glasses

M. Gillan, G. Greaves, W. Smith, 1997 .

The melting of MgO studied by molecular dynamics simulation

M. Gillan, G. D. Price, D. Fincham, 1994 .

First-principles calculation of transport coefficients

M. Gillan, D. Alfé, 1998, cond-mat/9805082.

A density functional study of Ti/MgCl2-supported Ziegler–Natta catalysts

M. Gillan, J. Gale, C. Catlow, 1999 .

The energetics of hydrogen in aluminium calculated from first principles

M. Gillan, A. D. Vita, A. Vita, 1992 .

Melting curve of tantalum from first principles

M. Gillan, D. Alfé, C. Cazorla, 2007 .

Diffusion in a Temperature Gradient

M. Gillan, 1983 .

A theoretical study of the quantum states of hydrogen in niobium

M. Gillan, F. Christodoulos, 1991 .

Can the Earth's dynamo run on heat alone?

M. Gillan, G. Masters, G. D. Price, 2003 .

Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data

M. Gillan, G. D. Price, D. Alfé, 2002 .

Molecular dynamics simulation of fast-ion conduction in SrCl2. I. Self-diffusion

M. Gillan, M. Dixon, 1980 .

A simulation model for hydrogen in palladium. I. Single-particle dynamics

M. Gillan, 1986 .

A computer simulation study of transport coefficients in alkali halides

M. Gillan, P. Sindzingre, 1990 .

Entropy of a point defect in an ionic crystal

M. Gillan, P. Jacobs, 1983 .

The energetics and electronic structure of defective and irregular surfaces on MgO

M. Gillan, L. Kantorovich, J. Holender, 1995, mtrl-th/9505001.

Dynamics of defects in superionic fluorites

M. Gillan, 1990 .

A simulation model for hydrogen in palladium. II. Mobility and thermotransport

M. Gillan, 1987 .

The calculation of thermal conductivities by perturbed molecular dynamics simulation

M J Gillan, M. Gillan, M. Dixon, 1983 .

Computer simulation of sodium disilicate glass

M. J. Gillan, M. Gillan, G. Greaves, 1995 .

Structure and Energetics of Alumina Surfaces Calculated from First Principles

M. Gillan, I. Manassidis, 1994 .

Ca-intercalated graphite as a hydrogen storage material: Stability against decomposition into CaH2 and graphite

M. Gillan, N. Skipper, C. R. Wood, 2010, 1001.4923.

The energetics of N2O dissociation on CaO(001)

M. Gillan, L. Kantorovich, 1997 .

The volume of formation of defects in ionic crystals

M. J. Gillan, M. Gillan, 1981 .

Perspective: How good is DFT for water?

M. Gillan, A. Michaelides, D. Alfé, 2016, The Journal of chemical physics.

The quantum simulation of metal-hydrogen systems and the analysis of diffraction experiments

M. Gillan, F. Christodoulos, 1991 .

The Path-Integral Simulation of Quantum Systems

M. Gillan, 1990 .

The LeClaire-Brinkman theory of thermotransport fails for a simple model system

M. Gillan, 1984 .

The thermopower of ionic crystals

M. Gillan, 1983 .

Heat of transport in solids. II. Harmonic theory for a vacancy in the simple cubic lattice

M. Gillan, 1977 .

The heat of transport in solids: A new theoretical approach

M. Gillan, 1977 .

Heat of transport in solids. III. Computer simulation of vacancy in an FCC crystal

M. Gillan, M. Finnis, 1978 .

Characteristic volumes of point defects in tonic crystals

M. Gillan, A. B. Lidiard, 1984 .

The entropy of charge transfer in solid UO2

M. Gillan, J. Ralph, 1984 .

The elastic dipole tensor for point defects in ionic crystals

M. Gillan, 1984 .

First-order phase transitions by first-principles free-energy calculations: the melting of Al

M. Gillan, G. Kresse, G. Wijs, 1998 .

A comparison of methods for calculating defect entropies in ionic crystals

M. Gillan, J. Harding, M. Leslie, 1988 .

Ab initio simulation of molecular processes on oxide surfaces

M. Gillan, S. Bates, N. Harrison, 1997 .

Recent Developments in ab initio Thermodynamics

M. Gillan, G. Kresse, G. Wijs, 2000 .

The long-range distortion caused by point defects

M. Gillan, 1983 .

Calculation of defect migration rates by molecular dynamics simulation

M. Gillan, J. Harding, R. Tarento, 1987 .

Transport in the Frenkel-Kontorova model. III. Thermal conductivity

M. Gillan, R. Holloway, 1985 .

Transport in the Frenkel-Kontorova model. I. Diffusion and single-particle motion

M. Gillan, 1985 .

The ab initio calculation of defect energetics in aluminium

M. J. Gillan, A. De Vita, M. Gillan, 1991 .

A simple tight-binding model for the study of 4d transition metals under pressure

M. Gillan, D. Alfé, C. Cazorla, 2011 .

Constraints on the phase diagram of molybdenum from first-principles free-energy calculations

M. Gillan, D. Alfé, C. Cazorla, 2011, 1105.0644.

HIGHLIGHT OF THE MONTH : " Linear-scaling DFT calculations with the CONQUEST code " Linear-scaling DFT calculations with the CONQUEST code

A. S. Torralba, M. Gillan, D. Bowler, 2007 .

Ab initio lattice dynamics and structural stability of MgO

Artem R. Oganov, Michael J. Gillan, M. Gillan, 2003 .

The adsorption and dissociation of ROH molecules on TiO2(110)

M. Gillan, G. Kresse, S. Bates, 1998 .

A systematic study of the surface energetics and structure of TiO2(110) by first-principles calculations

Georg Kresse, Simon Bates, M. J. Gillan, 1997 .

Investigation of the interaction of water with the calcite {1014} surface using ab-initio simulation

Dorothy M. Duffy, Jennifer S. Lardge, M. J. Gillan, 2009 .

Thermodynamics of the Coulomb lattice gas

M. Gillan, A. Walker, 1983 .

The dynamical simulation of superionic UO2 using shell-model potentials

M. Gillan, P. Lindan, 1994 .

The liquid Ag-Se system studied by ab initio simulations

M. Gillan, F. Kirchhoff, J. Holender, 1996 .

The ab initio simulation of the liquid Ga-Se system

M. Gillan, J. Holender, 1995, mtrl-th/9507002.

Density functional calculations of surface free energies.

M. Gillan, A. Horsfield, H. Fox, 2006, The Journal of chemical physics.

A new method of solving the liquid structure integral equations

M. Gillan, 1979 .

Liquid-vapour equilibrium in the restricted primitive model for ionic liquids

M. Gillan, 1983 .

Gross thermodynamics of two-component core convection

M. Gillan, G. Masters, G. D. Price, 2004 .

Ab initio free energy calculations on the polymorphs of iron at core conditions

M. Gillan, G. D. Price, D. Alfé, 2000 .

Generalized susceptibility for paramagnetic gamma manganese

M. Gillan, 1973 .

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

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

Transport in the Frenkel-Kontorova model. II. The diffusion coefficient

M. Gillan, R. Holloway, 1985 .

Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water

Frederick R. Manby, Gábor Csányi, M. J. Gillan, 2013 .

A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface

George H. Booth, M. Gillan, A. Michaelides, 2017, The Journal of chemical physics.

Transport coefficients of liquids from first principles

M. Gillan, G. Kresse, G. Wijs, 1999 .

Structure of classical liquid of charged hard spheres and point ions

N. H. March, M. Tosi, M. Gillan, 1976 .

Bulk diffusion in the undamped Frenkel-Kontorova model

M. Gillan, R. Holloway, 1984 .

Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step

M. Gillan, A. Michaelides, Andrea Zen, 2016, 1605.08706.

Energetics and structure of stoichiometric SnO2 surfaces studied by first-principles calculations

M. Gillan, J. Oviedo, 2000 .

The GaAs(001)-(2 × 4) Surface: Structure, Chemistry, and Adsorbates

M. Gillan, M. Payne, J. A. White, 1997 .

A molecular dynamics study of sodium beta "-alumina

M. Gillan, W. Smith, 1992 .

First-principles study of the interaction of oxygen with the SnO2(110) surface

M. Gillan, J. Oviedo, 2001 .

Adsorption of atomic and molecular oxygen on the MgO (001) surface

M. Gillan, L. Kantorovich, 1997 .

Assessment of competing mechanisms of the abstraction of hydrogen from CH

M. Gillan, L. K. Dash, 2004 .

High‐precision calculation of Hartree‐Fock energy of crystals

Frederick R. Manby, Stefano de Gironcoli, Dario Alfè, 2008, J. Comput. Chem..

Modelling of oxide surfaces

M. Gillan, L. Kantorovich, P. Lindan, 1996 .

A first principles study of sub-monolayer Ge on Si(001)

M. Gillan, D. Bowler, J. Oviedo, 2002 .

Density functional calculations of Ge(105): Local basis sets and O(N) methods

David R. Bowler, Tsuyoshi Miyazaki, Michael J. Gillan, 2007 .

Tight binding studies of strained Ge/Si(001) growth

M. Gillan, D. Bowler, K. Li, 2003 .

First-Principles Studies of Semiconductor Surfaces: Reconstruction and Dissociative Chemisorption

M. Gillan, M. Payne, I. Štich, 1993 .

First-principles molecular dynamics studies of liquid tellurium

M. Gillan, R. Stadler, 2000 .

Structure and bonding of liquid Se

M. Gillan, J. Hafner, G. Kresse, 1996 .

Mixed Dissociative and Molecular Adsorption of Water on the Rutile (110) Surface

M. J. Gillan, Nicholas M. Harrison, Philip J. D. Lindan, 1998 .

First-principles molecular dynamics simulation of water dissociation on TiO2 (110)

M. J. Gillan, Nicholas M. Harrison, M. Gillan, 1996 .

Molecular processes on oxide surfaces studied by first-principles calculations

Simon Bates, Lev Kantorovich, M. J. Gillan, 1998, Mineralogical Magazine.

The Computer Simulation of Uranium Dioxide

M. Gillan, 1989 .

Computer simulation of quasielastic scattering from fast ion conducting fluorites

M. Gillan, M. Dixon, 1981 .

Computer simulation of superionic CaF2

M. Gillan, M. Dixon, 1978 .

Linear-scaling DFT-pseudopotential calculations on parallel computers

Eduardo Hernández, C. M. Goringe, M. J. Gillan, 1997 .

Structure of the (0001) surface of α-Al2O3 from first principles calculations

M. Gillan, I. Manassidis, A. Vita, 1993 .

Adsorption of atomic oxygen on the MgO (100) surface

M. Gillan, L. Kantorovich, J. A. White, 1996 .

WHAT CAN WE LEARN ABOUT PERFECT AND DEFECTIVE MGO (001) SURFACE USING DENSITY FUNCTIONAL THEORY

M. Gillan, A. Shluger, L. Kantorovich, 2000 .

The energetics of NH3 adsorption at the MgO(001) surface

M. Gillan, S. Pugh, 1994 .

The energetics of adsorption of HCOOH on the MgO(100) surface

M. Gillan, M. A. Szymański, 1996 .

Adsorption of a water molecule on the MgO(100) surface as described by cluster and slab models.

M. Gillan, K. Jordan, D. Alfé, 2012, Physical chemistry chemical physics : PCCP.

Structure of molten alkali chlorides

M. Gillan, M. Dixon, 1981 .

Estimation of the free energy of charge transfer in molten UO2

M. Gillan, 1982 .

Structure of molten alkali chlorides: II. Semi-analytic methods

M. Gillan, G. Abernethy, M. Dixon, 1981 .

First-principles molecular dynamics studies of liquid selenium close to the critical point

M. Gillan, G. Kresse, R. Stadler, 1999 .

A simple model for the classical one-component plasma

M. Gillan, 1974 .

Structure factors for diatomic molecular fluids: molten CuCl

M. Gillan, 1976 .

The structure of iron under the conditions of the Earth's inner core

M. Gillan, G. D. Price, D. Alfé, 1999 .

The Molecular Dynamics Calculation of Transport Coefficients

M. Gillan, 1991 .

First‐Principles Calculations for Niobium Atoms on a Sapphire Surface

M. Gillan, M. Payne, M. Finnis, 1994 .

An efficient and robust technique for achieving self consistency in electronic structure calculations

David R. Bowler, Michael J. Gillan, M. Gillan, 2000 .

Practical methods for ab initio calculations on thousands of atoms

David R. Bowler, I. J. Bush, Michael J. Gillan, 1999 .

First principles calculations on crystalline and liquid iron at Earth's core conditions

M. Gillan, G. Kresse, G. D. Price, 1997 .

Dielectric Huang scattering from point defects in ionic crystals

M. Gillan, 1986 .

Quantum transition state theory and the diffusion of hydrogen in metals

M. Gillan, 1991 .

Reconstructions of strongly reduced SnO2(110) studied by first-principles methods

M. Gillan, J. Oviedo, 2002 .

Methods for calculating the desorption rate of molecules from a surface at non-zero coverage: Water on MgO(0 0 1)

M. Gillan, A. Horsfield, H. Fox, 2009 .

Non-hexagonal ice at hexagonal surfaces: the role of lattice mismatch.

M. Gillan, A. Michaelides, S. Cox, 2012, Physical chemistry chemical physics : PCCP.

First principles calculations on the diffusivity and viscosity of liquid Fe–S at experimentally accessible conditions

Geoffrey D. Price, Lidunka Vočadlo, Dario Alfè, 2000 .

IONIC AND ELECTRONIC PROCESSES AT IONIC SURFACES INDUCED BY ATOMIC-FORCE-MICROSCOPE TIPS

M. Gillan, A. Shluger, L. Kantorovich, 1997 .

Electronic excitations in molten UO2

M. Gillan, J. Ralph, 1985 .

The ab-initio energetics of oxides

M. Gillan, I. Manassidis, A. Vita, 1994 .

Length-scale ill conditioning in linear-scaling DFT

David R. Bowler, M. J. Gillan, M. Gillan, 1998 .

The melting curve of iron from quantum mechanics calculations

M. Gillan, G. D. Price, D. Alfé, 2004 .

CALCULATING THE PROPERTIES OF MATERIALS FROM SCRATCH

M. Gillan, 1991 .

Parallel sparse matrix multiplication for linear scaling electronic structure calculations

David R. Bowler, Tsuyoshi Miyazaki, Michael J. Gillan, 2001 .

The virtual matter laboratory

M. Gillan, 1997 .

The TiO2(100)(1 × 3) reconstruction: insights from ab initio calculations

M. Gillan, M. Payne, N. Harrison, 1996 .

COMPLEX ION FORMATION IN LIQUID AG-SE ALLOYS

M. Gillan, F. Kirchhoff, J. Holender, 1995, mtrl-th/9506002.

Linear-scaling ab initio calculations : applications and future directions Chris-Kriton Skylaris University of Southampton United Kingdom

J. Fattebert, M. Gillan, L. Livermore, 2007 .

An embedding scheme based on quantum linear-scaling methods

M. Gillan, D. Bowler, 2002 .

Basis functions for linear-scaling first-principles calculations

M. Gillan, C. Goringe, E. Hernández, 1996, mtrl-th/9609003.

Density-functional theory study of gramicidin A ion channel geometry and electronic properties

M. Gillan, D. Bowler, T. Miyazaki, 2013, Journal of The Royal Society Interface.

The Energetics of Hut-Cluster Self-Assembly in Ge/Si(001) from Linear-Scaling DFT Calculations(Condensed matter: electronic structure and electrical, magnetic, and optical properties)

David R. Bowler, Tsuyoshi Miyazaki, Takahisa Ohno, 2008 .

The Ab Initio Simulation of Molecular Processeson Oxide

M. Gillan, S. Bates, N. Harrison, 2007 .

Density matrices in O(N) electronic structure calculations: theory and applications

David R. Bowler, Michael J. Gillan, M. Gillan, 1998 .

The energetics and structure of oxygen vacancies on the SnO2(110) surface

M. Gillan, J. Oviedo, 2000 .

Temperature and composition of the Earth's core

M. Gillan, G. D. Price, D. Alfé, 2007 .

First-principles modelling of Earth and planetary materials at high pressures and temperatures

M. Gillan, G. D. Price, D. Alfé, 2006 .

Extension of molecular electronic structure methods to the solid state: computation of the cohesive energy of lithium hydride.

M. Gillan, F. Manby, D. Alfé, 2006, Physical chemistry chemical physics : PCCP.

Thermodynamics of liquid iron under Earth's core conditions

M. Gillan, G. D. Price, D. Alfé, 2002 .

Non-self-consistent Density-Functional Theory Exchange-Correlation Forces for GGA Functionals.

David R Bowler, Tsuyoshi Miyazaki, A. S. Torralba, 2009, Journal of chemical theory and computation.

Order-N first-principles calculations with the conquest code

M. J. Gillan, D. R. Bowler, A. S. Torralba, 2007, Comput. Phys. Commun..

Recent progress with large‐scale ab initio calculations: the CONQUEST code

David R. Bowler, Tsuyoshi Miyazaki, Michael J. Gillan, 2006 .

A molecular dynamics study of solid and liquid UO2

M. Gillan, P. Sindzingre, 1988 .

Ab initio simulation of high-temperature liquid selenium

M. Gillan, F. Kirchhoff, J. Holender, 1995, mtrl-th/9506008.

Recent progress with large‐scale ab initio calculations: the CONQUEST code

M. Gillan, D. Bowler, T. Miyazaki, 2006, cond-mat/0603063.

Efficient localized basis set for quantum Monte Carlo calculations on condensed matter

M. Gillan, D. Alfé, M. Gillan, 2004, cond-mat/0407037.

Energy benchmarks for water clusters and ice structures from an embedded many-body expansion.

P. J. Bygrave, M. Gillan, F. Manby, 2013, The Journal of chemical physics.

Practical methods for ab initio calculations on thousands of atoms

M. Gillan, D. Bowler, I. Bush, 1999, cond-mat/9902343.

The Adsorption of H 2 O on TiO 2 and SnO 2 ( 110 ) Studied by First-Principles Calculations

M. Gillan, J. Goniakowski, 1995 .

Ab initio statistical mechanics of surface adsorption and desorption. I. H2O on MgO (001) at low coverage.

M. Gillan, D. Alfé, M. Gillan, 2007, The Journal of chemical physics.

Spatially local parallel tempering for thermal-equilibrium sampling.

R E Spinney, D R Bowler, M J Gillan, 2010, The Journal of chemical physics.

The axial ratio of hcp iron at the conditions of the Earth's inner core

M. Gillan, D. Alfé, C. Gannarelli, 2004, physics/0409109.

Phonon Density of States of Iron up to 153 Gigapascals

M. Gillan, H. Mao, J. Shu, 2001, Science.

The energetics of oxide surfaces by quantum Monte Carlo

M. Gillan, D. Alfé, M. Gillan, 2006 .