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Hybridization of Zinc Oxide Tetrapods for Selective Gas Sensing Applications

ACS applied materials & interfaces, 2017-02, Vol.9 (4), p.4084-4099

2017

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Effect of strontium inclusion on the bioactivity of phosphate-based glasses

Journal of materials science, 2017-08, Vol.52 (15), p.9014-9022

2017

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Molecular-dynamics simulation of MgO surfaces in liquid water using a shell-model potential for water

Physical review. B, Condensed matter, 1998-11, Vol.58 (20), p.13901-13908

1998

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DFT-D2 Study of the Adsorption and Dissociation of Water on Clean and Oxygen-Covered {001} and {011} Surfaces of Mackinawite (FeS)

Journal of physical chemistry. C, 2016-09, Vol.120 (38), p.21441-21450

2016

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Computer simulations of the adsorption of citric acid at hydroxyapatite surfaces

Journal of crystal growth, 2006-08, Vol.294 (1), p.60-68

2006

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Computer simulations of structures and properties of the biomaterial hydroxyapatite

Journal of materials chemistry, 2010-07, Vol.2 (26), p.5376-5389

de Leeuw, N. H

2010

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An ångström-sized window on the origin of water in the inner solar system: Atomistic simulation of adsorption of water on olivine

Journal of crystal growth, 2006-08, Vol.294 (1), p.83-95

2006

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Theoretical analysis of uranium-doped thorium dioxide: Introduction of a thoria force field with explicit polarization

AIP advances, 2015-08, Vol.5 (8), p.087118-087118-18

2015

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Density Functional Theory Calculations of Solid Solutions of Fluor- and Chlorapatites

Chemistry of materials, 2002-01, Vol.14 (1), p.435-441

de Leeuw, N. H

2002

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Density-functional theory calculations of the adsorption of Cl at perfect and defective Ag(111) surfaces

Physical review. B, Condensed matter and materials physics, 2004-01, Vol.69 (4), Article 045419

2004

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Modelling the effect of water on the surface structure and stability of forsterite

Physics and chemistry of minerals, 2000-05, Vol.27 (5), p.332-341

2000

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Combined Density Functional Theory and Interatomic Potential Study of the Bulk and Surface Structures and Properties of the Iron Sulfide Mackinawite (FeS)

Journal of physical chemistry. C, 2008-07, Vol.112 (29), p.10960-10967

2008

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Modeling the Competitive Adsorption of Water and Methanoic Acid on Calcite and Fluorite Surfaces

Langmuir, 1998-09, Vol.14 (20), p.5900-5906

1998

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Redox Behavior of the Model Catalyst Pd/CeO2−x /Pt(111)

Journal of physical chemistry. C, 2008-07, Vol.112 (29), p.10918-10922

2008

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Configurational analysis of uranium-doped thorium dioxide

IOP conference series. Materials Science and Engineering, 2015-04, Vol.80 (1), p.12007

2015

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Potential routes to carbon inclusion in apatite minerals: a DFT study

Physics and chemistry of minerals, 2007-09, Vol.34 (7), p.495-506

2007

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Modelling the formation of fission tracks in apatite minerals using molecular dynamics simulations

Physics and chemistry of minerals, 2008-12, Vol.35 (10), p.583-596

2008

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Transport properties of water molecules confined between hydroxyapaptite surfaces: A Molecular dynamics simulation approach

Applied surface science, 2017-10, Vol.418, p.296-301

2017

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Molecular dynamics simulation of crystal dissolution from calcite steps

Physical review. B, Condensed matter, 1999-11, Vol.60 (19), p.13792-13799

1999

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Density functional theory study of the high- and low-temperature phases of cubic iron sulfide

Physical review. B, Condensed matter and materials physics, 2010-12, Vol.82 (23), Article 235112

2010

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Anisotropic diffusion of water molecules in hydroxyapatite nanopores

Physics and chemistry of minerals, 2017-07, Vol.44 (7), p.509-519

2017

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Atomistic simulation of the differences between calcite and dolomite surfaces

Geochimica et cosmochimica acta, 1998-08, Vol.62 (15), p.2637-2641

1998

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Molecular Dynamics Simulations of Hydroxyapatite Nanopores in Contact with Electrolyte Solutions: The Effect of Nanoconfinement and Solvated Ions on the Surface Reactivity and the Structural, Dynamical, and Vibrational Properties of Water

Crystals (Basel), 2017-01, Vol.7 (2), p.57-57

2017

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Effect of Chemisorption and Physisorption of Water on the Surface Structure and Stability of alpha-Alumina

Journal of the American Ceramic Society, 1999-11, Vol.82 (11), p.3209-2316

1999

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A computer modelling study of the uptake, structure and distribution of carbonate defects in hydroxy-apatite

Biomaterials, 2006-03, Vol.27 (9), p.2150-2161

2006

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Hybridization of Zinc Oxide Tetrapods for Selective Gas Sensing Applications

Effect of strontium inclusion on the bioactivity of phosphate-based glasses

Molecular-dynamics simulation of MgO surfaces in liquid water using a shell-model potential for water

DFT-D2 Study of the Adsorption and Dissociation of Water on Clean and Oxygen-Covered {001} and {011} Surfaces of Mackinawite (FeS)

Computer simulations of the adsorption of citric acid at hydroxyapatite surfaces

Computer simulations of structures and properties of the biomaterial hydroxyapatite

An ångström-sized window on the origin of water in the inner solar system: Atomistic simulation of adsorption of water on olivine

Theoretical analysis of uranium-doped thorium dioxide: Introduction of a thoria force field with explicit polarization

Density Functional Theory Calculations of Solid Solutions of Fluor- and Chlorapatites

Density-functional theory calculations of the adsorption of Cl at perfect and defective Ag(111) surfaces

Modelling the effect of water on the surface structure and stability of forsterite

Combined Density Functional Theory and Interatomic Potential Study of the Bulk and Surface Structures and Properties of the Iron Sulfide Mackinawite (FeS)

Modeling the Competitive Adsorption of Water and Methanoic Acid on Calcite and Fluorite Surfaces

Redox Behavior of the Model Catalyst Pd/CeO2−x /Pt(111)

Configurational analysis of uranium-doped thorium dioxide

Potential routes to carbon inclusion in apatite minerals: a DFT study

Modelling the formation of fission tracks in apatite minerals using molecular dynamics simulations

Transport properties of water molecules confined between hydroxyapaptite surfaces: A Molecular dynamics simulation approach

Molecular dynamics simulation of crystal dissolution from calcite steps

Density functional theory study of the high- and low-temperature phases of cubic iron sulfide

Anisotropic diffusion of water molecules in hydroxyapatite nanopores

Atomistic simulation of the differences between calcite and dolomite surfaces

Molecular Dynamics Simulations of Hydroxyapatite Nanopores in Contact with Electrolyte Solutions: The Effect of Nanoconfinement and Solvated Ions on the Surface Reactivity and the Structural, Dynamical, and Vibrational Properties of Water

Effect of Chemisorption and Physisorption of Water on the Surface Structure and Stability of alpha-Alumina

A computer modelling study of the uptake, structure and distribution of carbonate defects in hydroxy-apatite

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