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

Insight into sodium silicate glass structural organization by multinuclear NMR combined with first-principles calculations

(2011) Frédéric Angeli et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

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

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

27Al NMR Chemical Shifts in Oxide Crystals: A First-Principles Study

(2009) Minseok Choi et al.   Journal of Physical Chemistry C

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

First-Principles Nuclear Magnetic Resonance Structural Analysis of Vitreous Silica

(2009) Thibault Charpentier 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

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

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