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Lattice dynamics of TiO 2 rutile: influence of gradient corrections in density functional calculations

Chemical physics letters, 2002, Vol.364 (5), p.528-534

2002

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The electronic structure of SrCu 2O 2 studied by synchrotron radiation excited photoemission and hybrid exchange density functional calculations

Chemical physics letters, 2007, Vol.450 (1), p.39-43

2007

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

Chemical physics letters, 1996-10, Vol.261 (3), p.246-252

1996

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The sea spray generation function

Journal of aerosol science, 1998, Vol.29, p.S189-S190

1998

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The electronic structure of SrCu2O2 studied by synchrotron radiation excited photoemission and hybrid exchange density functional calculations

Chemical physics letters, 2007-12, Vol.450 (1-3), p.39-43

2007

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An ab initio study of α-Al2O3(0001) : the effects of exchange and correlation functionals

Surface science, 2000-06, Vol.458 (1-3), p.25-33

2000

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Local and regional mechanical characterisation of a collagen-glycosaminoglycan scaffold using high-resolution finite element analysis

Journal of the mechanical behavior of biomedical materials, 2010-05, Vol.3 (4), p.292-302

2010

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The physical and electronic structure of the rutile (001) surface

Surface science, 2000-02, Vol.446 (1), p.119-127

2000

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Water chemistry on surface defect sites: Chemidissociation versus physisorption on MgO(001)

The Journal of chemical physics, 1994-07, Vol.101 (2), p.1547-1554

1994

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The structural relaxation of the α-Al2O3(0001): an investigation of potential errors

Chemical physics letters, 2001-06, Vol.341 (5-6), p.412-418

2001

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First-principles optical response of semiconductors and oxide materials

Physical review. B, Condensed matter and materials physics, 2011-05, Vol.83 (19), Article 195325

2011

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First principles simulation of surfaces and interfaces

Computer physics communications, 2001-06, Vol.137 (1), p.59-73

Harrison, N.M.

2001

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The structure of the reduced rutile TiO 2(1 0 0) 1×3 reconstruction

Surface science, 2001, Vol.479 (1), p.L375-L381

2001

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Stability of the AlF 3 ( 0 1 1 ¯ 2 ) surface in H 2O and HF environments: An investigation using hybrid density functional theory and atomistic thermodynamics

Surface science, 2007, Vol.601 (18), p.4433-4437

2007

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The structure of the reduced rutile TiO2(100) 1×3 reconstruction

Surface science, 2001-05, Vol.479 (1-3), p.L375-L381

2001

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A quantum-mechanical study of the vinyl fluoride adsorbed on the rutile TiO 2(1 1 0) surface

Surface science, 2006, Vol.600 (2), p.305-317

2006

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Surface to bulk charge transfer at an alkali metal/metal oxide interface

Surface science, 2003-12, Vol.547 (1), p.L859-L864

2003

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Effect of the surface model on the theoretical description of the chemisorption of atomic hydrogen on Cu( [formula omitted])

Surface science, 2003, Vol.522 (1), p.185-197

2003

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Revisiting the Surface Structure of TiO{sub 2}(110): A Quantitative low-Energy Electron Diffraction Study

Physical review letters, 2005-06, Vol.94 (24)

2005

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An ab initio study of α-Al 2O 3(0001): the effects of exchange and correlation functionals

Surface science, 2000, Vol.458 (1), p.25-33

2000

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Direct evidence of O(p) holes in Li-doped NiO from Hartree-Fock calculations

Chemical physics letters, 1996-02, Vol.250 (1), p.66-70

1996

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An ab initio study of the magnetic coupling in bi-metallic CrIII cyanides

Chemical physics letters, 1997-03, Vol.266 (5-6), p.507-511

1997

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The structural relaxation of the α-Al 2O 3(0 0 0 1) – an investigation of potential errors

Chemical physics letters, 2001, Vol.341 (5), p.412-418

2001

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Seabird Observations at a Tidal Mixing Front in the Irish Sea

Estuarine, coastal and shelf science, 1998-08, Vol.47 (2), p.153-164

1998

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An ab initio Hartree-Fock study of the electron-excess gap states in oxygen-deficient rutile TiO 2

Surface science, 1997, Vol.384 (1), p.192-200

1997

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Lattice dynamics of TiO 2 rutile: influence of gradient corrections in density functional calculations

The electronic structure of SrCu 2O 2 studied by synchrotron radiation excited photoemission and hybrid exchange density functional calculations

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

The sea spray generation function

The electronic structure of SrCu2O2 studied by synchrotron radiation excited photoemission and hybrid exchange density functional calculations

An ab initio study of α-Al2O3(0001) : the effects of exchange and correlation functionals

Local and regional mechanical characterisation of a collagen-glycosaminoglycan scaffold using high-resolution finite element analysis

The physical and electronic structure of the rutile (001) surface

Water chemistry on surface defect sites: Chemidissociation versus physisorption on MgO(001)

The structural relaxation of the α-Al2O3(0001): an investigation of potential errors

First-principles optical response of semiconductors and oxide materials

First principles simulation of surfaces and interfaces

The structure of the reduced rutile TiO 2(1 0 0) 1×3 reconstruction

Stability of the AlF 3 ( 0 1 1 ¯ 2 ) surface in H 2O and HF environments: An investigation using hybrid density functional theory and atomistic thermodynamics

The structure of the reduced rutile TiO2(100) 1×3 reconstruction

A quantum-mechanical study of the vinyl fluoride adsorbed on the rutile TiO 2(1 1 0) surface

Surface to bulk charge transfer at an alkali metal/metal oxide interface

Effect of the surface model on the theoretical description of the chemisorption of atomic hydrogen on Cu( [formula omitted])

Revisiting the Surface Structure of TiO{sub 2}(110): A Quantitative low-Energy Electron Diffraction Study

An ab initio study of α-Al 2O 3(0001): the effects of exchange and correlation functionals

Direct evidence of O(p) holes in Li-doped NiO from Hartree-Fock calculations

An ab initio study of the magnetic coupling in bi-metallic CrIII cyanides

The structural relaxation of the α-Al 2O 3(0 0 0 1) – an investigation of potential errors

Seabird Observations at a Tidal Mixing Front in the Irish Sea

An ab initio Hartree-Fock study of the electron-excess gap states in oxygen-deficient rutile TiO 2

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