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Structural Effects of Phosphorus Inclusion in Bioactive Silicate Glasses

The journal of physical chemistry. B, 2007-12, Vol.111 (51), p.14256-14264

2007

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A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses

The journal of physical chemistry. B, 2006-06, Vol.110 (24), p.11780-11795

2006

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Chemical Strain and Point Defect Configurations in Reduced Ceria

Chemistry of materials, 2014-06, Vol.26 (12), p.3687-3692

2014

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Atomistic Simulations of Defect Structures in Rare-Earth-Doped Magnesium Oxide

Crystals (Basel), 2024-04, Vol.14 (4), p.384

2024

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Electronic Structure Calculations of Rare-Earth-Doped Magnesium Oxide Based on Density Functional Theory

Crystals (Basel), 2024-05, Vol.14 (5), p.435

2024

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Defect Structures of Rare Earth-Doped Lutetium Oxide and Impacts of Li Co-Dopant

Crystals (Basel), 2024-05, Vol.14 (5), p.413

2024

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Modeling the Water−Bioglass Interface by Ab Initio Molecular Dynamics Simulations

ACS applied materials & interfaces, 2009-06, Vol.1 (6), p.1324-1333

2009

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The Structure of Bioactive Silicate Glasses: New Insight from Molecular Dynamics Simulations

Chemistry of materials, 2007-01, Vol.19 (1), p.95-103

2007

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Substitutional reaction in Si–O network of molecular dynamics‐modeled liquid Na2SiO3: Microscopic and statistical study

Journal of the American Ceramic Society, 2019-08, Vol.102 (8), p.4431-4439

2019

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Molecular Dynamics Studies of Stress−Strain Behavior of Silica Glass under a Tensile Load

Chemistry of materials, 2008-07, Vol.20 (13), p.4356-4366

2008

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Molecular Dynamics Simulation of the Structure and Hydroxylation of Silica Glass Surfaces

Journal of the American Ceramic Society, 2005-09, Vol.88 (9), p.2532-2539

2005

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Computer simulations of large-scale defect clustering and nanodomain structure in gadolinia-doped ceria

Acta materialia, 2011-03, Vol.59 (5), p.2035-2045

2011

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Strain Modulation of Defect Structure in Gadolinia-Doped Ceria

Journal of physical chemistry. C, 2013-01, Vol.117 (1), p.146-151

2013

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Dopant type dependency of domain development in rare-earth-doped ceria: An explanation by computer simulation of defect clusters

Solid state ionics, 2009-08, Vol.180 (20), p.1127-1132

2009

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Atomistic Simulations of Glasses: Fundamentals and Applications

1st edition, 2022

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Dynamics of Fracture in Silica and Soda-Silicate Glasses: From Bulk Materials to Nanowires

Journal of physical chemistry. C, 2015-11, Vol.119 (45), p.25499-25507

2015

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Coordination state and defect evolution in vitreous silica structures formed using Molecular Dynamics under variable cooling conditions

Journal of non-crystalline solids, 2016-11, Vol.451, p.146-152

2016

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Surface Signatures of Bioactivity: MD Simulations of 45S and 65S Silicate Glasses

Langmuir, 2010-01, Vol.26 (1), p.545-551

2010

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Reactive molecular dynamics: an effective tool for modelling the sol–gel synthesis of bioglasses

Journal of materials science, 2017-08, Vol.52 (15), p.9006-9013

2017

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Insight into Elastic Properties of Binary Alkali Silicate Glasses; Prediction and Interpretation through Atomistic Simulation Techniques

Chemistry of materials, 2007-06, Vol.19 (13), p.3144-3154

2007

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Molecular dynamics simulations of Mg-doped beta″-alumina with potential models fitted for accurate structural response to thermal vibrations

Solid state ionics, 2014-10, Vol.263, p.9-14

2014

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Influence of Calcium on the Initial Stages of the Sol–Gel Synthesis of Bioactive Glasses

The journal of physical chemistry. B, 2016-11, Vol.120 (45), p.11773-11780

2016

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The initial stages of bioglass dissolution: a Car—Parrinello molecular-dynamics study of the glass—water interface

Proceedings of the Royal Society. A, Mathematical, physical, and engineering sciences, 2011-07, Vol.467 (2131), p.2102-2111

2011

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Exploring the Surface of Bioactive Glasses: Water Adsorption and Reactivity

Journal of physical chemistry. C, 2008-08, Vol.112 (31), p.11936-11945

2008

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Role of Magnesium in Soda-Lime Glasses: Insight into Structural, Transport, and Mechanical Properties through Computer Simulations

Journal of physical chemistry. C, 2008-07, Vol.112 (29), p.11034-11041

2008

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Structural Effects of Phosphorus Inclusion in Bioactive Silicate Glasses

A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses

Chemical Strain and Point Defect Configurations in Reduced Ceria

Atomistic Simulations of Defect Structures in Rare-Earth-Doped Magnesium Oxide

Electronic Structure Calculations of Rare-Earth-Doped Magnesium Oxide Based on Density Functional Theory

Defect Structures of Rare Earth-Doped Lutetium Oxide and Impacts of Li Co-Dopant

Modeling the Water−Bioglass Interface by Ab Initio Molecular Dynamics Simulations

The Structure of Bioactive Silicate Glasses: New Insight from Molecular Dynamics Simulations

Substitutional reaction in Si–O network of molecular dynamics‐modeled liquid Na2SiO3: Microscopic and statistical study

Molecular Dynamics Studies of Stress−Strain Behavior of Silica Glass under a Tensile Load

Molecular Dynamics Simulation of the Structure and Hydroxylation of Silica Glass Surfaces

Computer simulations of large-scale defect clustering and nanodomain structure in gadolinia-doped ceria

Strain Modulation of Defect Structure in Gadolinia-Doped Ceria

Dopant type dependency of domain development in rare-earth-doped ceria: An explanation by computer simulation of defect clusters

Atomistic Simulations of Glasses: Fundamentals and Applications

Dynamics of Fracture in Silica and Soda-Silicate Glasses: From Bulk Materials to Nanowires

Coordination state and defect evolution in vitreous silica structures formed using Molecular Dynamics under variable cooling conditions

Surface Signatures of Bioactivity: MD Simulations of 45S and 65S Silicate Glasses

Reactive molecular dynamics: an effective tool for modelling the sol–gel synthesis of bioglasses

Insight into Elastic Properties of Binary Alkali Silicate Glasses; Prediction and Interpretation through Atomistic Simulation Techniques

Molecular dynamics simulations of Mg-doped beta″-alumina with potential models fitted for accurate structural response to thermal vibrations

Influence of Calcium on the Initial Stages of the Sol–Gel Synthesis of Bioactive Glasses

The initial stages of bioglass dissolution: a Car—Parrinello molecular-dynamics study of the glass—water interface

Exploring the Surface of Bioactive Glasses: Water Adsorption and Reactivity

Role of Magnesium in Soda-Lime Glasses: Insight into Structural, Transport, and Mechanical Properties through Computer Simulations

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