Probing the fate of interstitial water in bulk bioactive glass by ab initio simulations

Cooling rate and size effects on the medium-range structure of multicomponent oxide glasses simulated by molecular dynamics

(2013) Antonio Tilocca   JOURNAL OF CHEMICAL PHYSICS

Hydration Effects on the Structural and Vibrational Properties of Yttrium Aluminosilicate Glasses for in Situ Radiotherapy

(2013) Jahangir Malik et al.   JOURNAL OF PHYSICAL CHEMISTRY B

DFT Modeling of 45S5 and 77S Soda-Lime Phospho-Silicate Glass Surfaces: Clues on Different Bioactivity Mechanism

(2013) Enrico Berardo et al.   LANGMUIR

Structural role of zinc in biodegradation of alkali-free bioactive glasses

(2013) Ashutosh Goel et al.   Journal of Materials Chemistry B

Review of bioactive glass: From Hench to hybrids

(2012) Julian R. Jones   Acta Biomaterialia

A new massively parallel version of CRYSTAL for large systems on high performance computing architectures

(2012) Roberto Orlando et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Integrating biological activity into radioisotope vectors: molecular dynamics models of yttrium-doped bioactive glasses

(2012) Jamieson K. Christie et al.   JOURNAL OF MATERIALS CHEMISTRY

An examination of the calcium and strontium site distribution in bioactive glasses through isomorphic neutron diffraction, X-ray diffraction, EXAFS and multinuclear solid state NMR

(2012) R. A. Martin et al.   JOURNAL OF MATERIALS CHEMISTRY

Molecular Dynamics Simulations and Structural Descriptors of Radioisotope Glass Vectors for In Situ Radiotherapy

(2012) Jamieson K. Christie et al.   JOURNAL OF PHYSICAL CHEMISTRY B

87Sr Solid-State NMR as a Structurally Sensitive Tool for the Investigation of Materials: Antiosteoporotic Pharmaceuticals and Bioactive Glasses

(2012) Christian Bonhomme et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Effect of Calcium Source on Structure and Properties of Sol–Gel Derived Bioactive Glasses

(2012) Bobo Yu et al.   LANGMUIR

Characterizing the hierarchical structures of bioactive sol-gel silicate glass and hybrid scaffolds for bone regeneration

(2012) R. A. Martin et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Effect of Strontium Substitution on the Structure of 45S5 Bioglasses

(2011) Ye Xiang et al.   CHEMISTRY OF MATERIALS

Molecular dynamics simulations of a bioactive glass nanoparticle

(2011) Antonio Tilocca   JOURNAL OF MATERIALS CHEMISTRY

Fluorine Environment in Bioactive Glasses:ab InitioMolecular Dynamics Simulations

(2011) Jamieson K. Christie et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Investigation of the Structures of Sodium Borophosphate Glasses by Reverse Monte Carlo Modeling to Examine the Origins of the Mixed Glass Former Effect

(2011) Michael Schuch et al.   Journal of Physical Chemistry C

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

(2011) A. Tilocca et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Sol–gel silica-based biomaterials and bone tissue regeneration

(2010) Daniel Arcos et al.   Acta Biomaterialia

Sodium migration pathways in multicomponent silicate glasses: Car–Parrinello molecular dynamics simulations

(2010) Antonio Tilocca   JOURNAL OF CHEMICAL PHYSICS

Models of structure, dynamics and reactivity of bioglasses: a review

(2010) Antonio Tilocca   JOURNAL OF MATERIALS CHEMISTRY

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

(2009) Antonio Tilocca et al.   ACS Applied Materials & Interfaces

Nanostructure evolution and calcium distribution in sol–gel derived bioactive glass

(2009) Sen Lin et al.   JOURNAL OF MATERIALS CHEMISTRY

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

(2009) Antonio Tilocca et al.   LANGMUIR

Local ordering and electronic signatures of submonolayer water on anatase TiO2(101)

(2009) Yunbin He et al.   NATURE MATERIALS

Structural models of bioactive glasses from molecular dynamics simulations

(2009) A. Tilocca   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Antimicrobial Gallium-Doped Phosphate-Based Glasses

(2008) Sabeel P. Valappil et al.   ADVANCED FUNCTIONAL MATERIALS

B3LYP Simulation of the Full Vibrational Spectrum of 45S5 Bioactive Silicate Glass Compared tov-Silica

(2008) Marta Corno et al.   CHEMISTRY OF MATERIALS

A quantum mechanical study of the reactivity of (SiO)2-defective silica surfaces

(2008) Albert Rimola et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring the Surface of Bioactive Glasses: Water Adsorption and Reactivity

(2008) Antonio Tilocca et al.   Journal of Physical Chemistry C

Insight into silicate-glass corrosion mechanisms

(2008) Céline Cailleteau et al.   NATURE MATERIALS

Reactions of Water Molecules in Silica-Based Network Glasses

(2008) I. G. Batyrev et al.   PHYSICAL REVIEW LETTERS