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On the prediction of band gaps from hybrid functional theory

Chemical physics letters, 2001-07, Vol.342 (3), p.397-401

2001

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An efficient method for computing the binding energy of an adsorbed molecule within a periodic approach. The application to vinyl fluoride at rutile TiO2(1 1 0) surface

Computational materials science, 2011-05, Vol.50 (7), p.2080-2086

2011

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Lattice dynamics of TiO2 rutile: influence of gradient corrections in density functional calculations

Chemical physics letters, 2002-10, Vol.364 (5-6), p.528-534

2002

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Corrosion inhibition of carbon steel in hydrochloric acid: Elucidating the performance of an imidazoline-based surfactant

Corrosion science, 2021-03, Vol.180, p.109195, Article 109195

2021

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A quantum-mechanical study of the vinyl fluoride adsorbed on the rutile TiO2(110) surface

Surface science, 2006-01, Vol.600 (2), p.305-317

2006

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A review of thermal, microstructural and constitutive modelling of 9Cr steel for power plant applications: Towards a through-process model for structural integrity of welded connections

The International journal of pressure vessels and piping, 2020-02, Vol.180, p.104037, Article 104037

2020

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The structure of higher defective ZnO (101̄0)

Surface science, 2003-04, Vol.529 (3), p.L281-L284

2003

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A model for time-dependent grain boundary diffusion of ions and electrons through a film or scale, with an application to alumina

Acta materialia, 2017-06, Vol.132, p.503-516

2017

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The group III–V's semiconductor energy gaps predicted using the B3LYP hybrid functional

Physica. E, Low-dimensional systems & nanostructures, 2008-04, Vol.40 (6), p.2125-2127

2008

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A finite element methodology for wear–fatigue analysis for modular hip implants

Tribology international, 2013-09, Vol.65, p.113-127

2013

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Stability of the AlF3 surface in H2O and HF environments: An investigation using hybrid density functional theory and atomistic thermodynamics

Surface science, 2007-09, Vol.601 (18), p.4433-4437

2007

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The effect of inclusions on the high‐temperature low‐cycle fatigue performance of cast MarBN: Experimental characterisation and computational modelling

Fatigue & fracture of engineering materials & structures, 2018-11, Vol.41 (11), p.2288-2304

2018

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Photoemission simulation for photocathode design: theory and application to copper and silver surfaces

Computational materials science, 2016-09, Vol.122, p.331-340

2016

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An ab initio Hartree-Fock study of the electron-excess gap states in oxygen-deficient rutile TiO2

Surface science, 1997-07, Vol.384 (1-3), p.192-200

1997

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Removal of domestic airborne dust particles by naturally charged liquid sprays

Journal of electrostatics, 2003, Vol.58 (3), p.159-169

2003

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Comparative manufacture and testing of induction- welded and adhesively bonded carbon fibre PEEK stiffened panels

Journal of thermoplastic composite materials, 2019-12, Vol.32 (12), p.1622-1649

2019

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An ab initio study of ZnO(101̄0)

Surface science, 2000-06, Vol.457 (1), p.L342-L346

2000

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Experimental and computational characterization of the effect of manufacturing-induced defects on high temperature, low-cycle fatigue for MarBN

Materialia, 2020-08, Vol.12, p.100683, Article 100683

2020

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An efficient method for computing the binding energy of an adsorbed molecule within a periodic approach. The application to vinyl fluoride at rutile TiO 2(1 1 0) surface

Computational materials science, 2011, Vol.50 (7), p.2080-2086

2011

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Chlorine adsorption on the Cu(111) surface

Chemical physics letters, 2000-02, Vol.317 (3), p.282-289

2000

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

Surface science, 1996-09, Vol.364 (3), p.431-438

1996

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An ab-initio study of ZnO(112̄0)

Surface science, 2000-11, Vol.468 (1), p.L851-L855

2000

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The structure of water on rutile TiO2(110) for applications in solar hydrogen production: towards a predictive model using hybrid-exchange density functional theory

MRS proceedings, 2013, Vol.1542 (1)

2013

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A density functional study of water and methanol chemisorption on MgO(1 1 0)

Surface science, 2005-10, Vol.591 (1), p.13-22

2005

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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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On the prediction of band gaps from hybrid functional theory

An efficient method for computing the binding energy of an adsorbed molecule within a periodic approach. The application to vinyl fluoride at rutile TiO2(1 1 0) surface

Lattice dynamics of TiO2 rutile: influence of gradient corrections in density functional calculations

Corrosion inhibition of carbon steel in hydrochloric acid: Elucidating the performance of an imidazoline-based surfactant

A quantum-mechanical study of the vinyl fluoride adsorbed on the rutile TiO2(110) surface

A review of thermal, microstructural and constitutive modelling of 9Cr steel for power plant applications: Towards a through-process model for structural integrity of welded connections

The structure of higher defective ZnO (101̄0)

A model for time-dependent grain boundary diffusion of ions and electrons through a film or scale, with an application to alumina

The group III–V's semiconductor energy gaps predicted using the B3LYP hybrid functional

A finite element methodology for wear–fatigue analysis for modular hip implants

Stability of the AlF3 surface in H2O and HF environments: An investigation using hybrid density functional theory and atomistic thermodynamics

The effect of inclusions on the high‐temperature low‐cycle fatigue performance of cast MarBN: Experimental characterisation and computational modelling

Photoemission simulation for photocathode design: theory and application to copper and silver surfaces

An ab initio Hartree-Fock study of the electron-excess gap states in oxygen-deficient rutile TiO2

Removal of domestic airborne dust particles by naturally charged liquid sprays

Comparative manufacture and testing of induction- welded and adhesively bonded carbon fibre PEEK stiffened panels

An ab initio study of ZnO(101̄0)

Experimental and computational characterization of the effect of manufacturing-induced defects on high temperature, low-cycle fatigue for MarBN

An efficient method for computing the binding energy of an adsorbed molecule within a periodic approach. The application to vinyl fluoride at rutile TiO 2(1 1 0) surface

Chlorine adsorption on the Cu(111) surface

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

An ab-initio study of ZnO(112̄0)

The structure of water on rutile TiO2(110) for applications in solar hydrogen production: towards a predictive model using hybrid-exchange density functional theory

A density functional study of water and methanol chemisorption on MgO(1 1 0)

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

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