Publications by authors named "MJ Gillan"

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A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface.
Theodoros Tsatsoulis, Felix Hummel, Denis Usvyat, Martin Schütz, George H Booth, Michael J Gillan

J Chem Phys· May 2017

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Perspective: How good is DFT for water?
Michael J Gillan, Dario Alfè, Angelos Michaelides

J Chem Phys· April 2016

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Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculations.
M J Gillan, D Alfè, F R Manby

J Chem Phys· September 2015

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Many-body exchange-overlap interactions in rare gases and water.
M J Gillan

J Chem Phys· December 2014

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Analyzing the errors of DFT approximations for compressed water systems.
D Alfè, A P Bartók, G Csányi, M J Gillan

J Chem Phys· July 2014

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Density-functional theory study of gramicidin A ion channel geometry and electronic properties.
Milica Todorović, David R Bowler, Michael J Gillan, Tsuyoshi Miyazaki

J R Soc Interface· December 2013

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First-principles energetics of water clusters and ice: a many-body analysis.
M J Gillan, D Alfè, A P Bartók, G Csányi

J Chem Phys· December 2013

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Energy benchmarks for water clusters and ice structures from an embedded many-body expansion.
M J Gillan, D Alfè, P J Bygrave, C R Taylor, F R Manby

J Chem Phys· September 2013

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Communication: energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water.
D Alfè, A P Bartók, G Csányi, M J Gillan

J Chem Phys· June 2013

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Adsorption of a water molecule on the MgO(100) surface as described by cluster and slab models.
Ozan Karalti, Dario Alfè, Michael J Gillan, Kenneth D Jordan

Phys Chem Chem Phys· June 2012

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Non-hexagonal ice at hexagonal surfaces: the role of lattice mismatch.
Stephen J Cox, Shawn M Kathmann, John A Purton, Michael J Gillan, Angelos Michaelides

Phys Chem Chem Phys· June 2012

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Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters.
M J Gillan, F R Manby, M D Towler, D Alfè

J Chem Phys· June 2012

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The kinetics of homogeneous melting beyond the limit of superheating.
D Alfè, C Cazorla, M J Gillan

J Chem Phys· July 2011

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Ab initio statistical mechanics of surface adsorption and desorption. II. Nuclear quantum effects.
D Alfè, M J Gillan

J Chem Phys· July 2010

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Spatially local parallel tempering for thermal-equilibrium sampling.
R E Spinney, D R Bowler, M J Gillan

J Chem Phys· March 2010

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Non-self-consistent Density-Functional Theory Exchange-Correlation Forces for GGA Functionals.
Antonio S Torralba, David R Bowler, Tsuyoshi Miyazaki, Michael J Gillan

J Chem Theory Comput· June 2009

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Melting properties of a simple tight-binding model of transition metals. I. The region of half-filled d-band.
C Cazorla, D Alfè, M J Gillan

J Chem Phys· May 2009

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High-precision calculation of Hartree-Fock energy of crystals.
M J Gillan, D Alfè, S de Gironcoli, F R Manby

J Comput Chem· October 2008

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Comment on "Molybdenum at high pressure and temperature: melting from another solid phase".
C Cazorla, D Alfè, M J Gillan

Phys Rev Lett· July 2008

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Atomic structure of misfit dislocations at InAs/GaAs(110).
R Choudhury, D R Bowler, M J Gillan

J Phys Condens Matter· June 2008

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Ab initio statistical mechanics of surface adsorption and desorption. I. H2O on MgO (001) at low coverage.
D Alfè, M J Gillan

J Chem Phys· September 2007

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Ab initio melting curve of molybdenum by the phase coexistence method.
C Cazorla, M J Gillan, S Taioli, D Alfè

J Chem Phys· May 2007

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Extension of molecular electronic structure methods to the solid state: computation of the cohesive energy of lithium hydride.
F R Manby, D Alfè, M J Gillan

Phys Chem Chem Phys· November 2006

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Absolute rate of thermal desorption from first-principles simulation.
D Alfè, M J Gillan

J Phys Condens Matter· September 2006

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Density functional calculations of surface free energies.
H Fox, A P Horsfield, M J Gillan

J Chem Phys· April 2006

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