The structure of fluoride-containing bioactive glasses: new insights from first-principles calculations and solid state NMR spectroscopy

First-principles simulations of the 27Al and 17O solid-state NMR spectra of the CaAl2Si3O10 glass

(2012) Alfonso Pedone et al.   THEORETICAL CHEMISTRY ACCOUNTS

Insight into the structure of vanadium containing glasses: A molecular dynamics study

(2011) Guido Ori et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Fluorine Environment in Bioactive Glasses:ab InitioMolecular Dynamics Simulations

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

NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations

(2011) Aymeric Sadoc et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The PAW/GIPAW approach for computing NMR parameters: A new dimension added to NMR study of solids

(2011) Thibault Charpentier   SOLID STATE NUCLEAR MAGNETIC RESONANCE

New Insights into the Atomic Structure of 45S5 Bioglass by Means of Solid-State NMR Spectroscopy and Accurate First-Principles Simulations

(2010) Alfonso Pedone et al.   CHEMISTRY OF MATERIALS

Aluminosilicate Glasses As Yttrium Vectors for in situ Radiotherapy: Understanding Composition-Durability Effects through Molecular Dynamics Simulations

(2010) Jamieson K. Christie et al.   CHEMISTRY OF MATERIALS

Dynamical effects in ab initio NMR calculations: Classical force fields fitted to quantum forces

(2010) Mark Robinson et al.   JOURNAL OF CHEMICAL PHYSICS

An integrated computational protocol for the accurate prediction of EPR and PNMR parameters of aminoxyl radicals in solution

(2010) Vincenzo Barone et al.   MAGNETIC RESONANCE IN CHEMISTRY

Multinuclear NMR of CaSiO3 glass: simulation from first-principles

(2010) Alfonso Pedone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Vibrational features of phospho-silicate glasses: Periodic B3LYP simulations

(2009) Marta Corno et al.   CHEMICAL PHYSICS LETTERS

Molecular dynamics simulations of sodium silicate glasses: Optimization and limits of the computational procedure

(2009) M. Pota et al.   COMPUTATIONAL MATERIALS SCIENCE

Calculation of NMR chemical shifts in organic solids: Accounting for motional effects

(2009) Jean-Nicolas Dumez et al.   JOURNAL OF CHEMICAL PHYSICS

Structure of fluoride-containing bioactive glasses

(2009) Delia S. Brauer et al.   JOURNAL OF MATERIALS CHEMISTRY

Quantitative Structure−Property Relationships of Potentially Bioactive Fluoro Phospho-silicate Glasses

(2009) G. Lusvardi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational Insight into the Effect of CaO/MgO Substitution on the Structural Properties of Phospho-Silicate Bioactive Glasses

(2009) Alfonso Pedone et al.   Journal of Physical Chemistry C

19F Chemical Shift of Crystalline Metal Fluorides: Theoretical Predictions Based on Periodic Structure Models

(2009) Anmin Zheng et al.   Journal of Physical Chemistry C

Properties Calculations of Silica-Based Glasses by Atomistic Simulations Techniques: A Review

(2009) Alfonso Pedone   Journal of Physical Chemistry C

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

(2008) Marta Corno et al.   CHEMISTRY OF MATERIALS

Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: A Representative Model

(2008) Frederik Tielens et al.   CHEMISTRY OF MATERIALS

Short- and medium-range structure of multicomponent bioactive glasses and melts: An assessment of the performances of shell-model and rigid-ion potentials

(2008) Antonio Tilocca   JOURNAL OF CHEMICAL PHYSICS

Accurate First-Principle Prediction of29Si and17O NMR Parameters in SiO2Polymorphs: The Cases of Zeolites Sigma-2 and Ferrierite

(2008) Alfonso Pedone et al.   Journal of Chemical Theory and Computation

Elucidation of the Structural Role of Fluorine in Potentially Bioactive Glasses by Experimental and Computational Investigation

(2008) G. Lusvardi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Boroxol Rings in Liquid and VitreousB2O3from First Principles

(2008) Guillaume Ferlat et al.   PHYSICAL REVIEW LETTERS

Structure and dynamics of oxide melts and glasses: A view from multinuclear and high temperature NMR

(2007) Dominique Massiot et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Medium-range order in phospho-silicate bioactive glasses: Insights from MAS-NMR spectra, chemical durability experiments and molecular dynamics simulations

(2007) Laura Linati et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS