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Alfonso PEDONE
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A new self-consistent empirical interatomic potential model for oxides, silicates, and silica-based glasses
A Pedone, G Malavasi, MC Menziani, AN Cormack, U Segre
The Journal of Physical Chemistry B 110 (24), 11780-11795, 2006
6142006
Insight into elastic properties of binary alkali silicate glasses; prediction and interpretation through atomistic simulation techniques
A Pedone, G Malavasi, AN Cormack, U Segre, MC Menziani
Chemistry of Materials 19 (13), 3144-3154, 2007
1692007
New insights into the atomic structure of 45S5 bioglass by means of solid-state NMR spectroscopy and accurate first-principles simulations
A Pedone, T Charpentier, G Malavasi, MC Menziani
Chemistry of Materials 22 (19), 5644-5652, 2010
1642010
Properties calculations of silica-based glasses by atomistic simulations techniques: a review
A Pedone
The Journal of Physical Chemistry C 113 (49), 20773-20784, 2009
1552009
Molecular dynamics studies of stress− strain behavior of silica glass under a tensile load
A Pedone, G Malavasi, MC Menziani, U Segre, AN Cormack
Chemistry of Materials 20 (13), 4356-4366, 2008
1472008
Role of solvent on charge transfer in 7-aminocoumarin dyes: new hints from TD-CAM-B3LYP and state specific PCM calculations
A Pedone
Journal of Chemical Theory and Computation 9 (9), 4087-4096, 2013
1452013
Evidence of Catalase Mimetic Activity in Ce3+/Ce4+ Doped Bioactive Glasses
V Nicolini, E Gambuzzi, G Malavasi, L Menabue, MC Menziani, ...
The Journal of Physical Chemistry B 119 (10), 4009-4019, 2015
1332015
Elucidation of the structural role of fluorine in potentially bioactive glasses by experimental and computational investigation
G Lusvardi, G Malavasi, M Cortada, L Menabue, MC Menziani, A Pedone, ...
The Journal of Physical Chemistry B 112 (40), 12730-12739, 2008
1322008
Computational insight into the effect of CaO/MgO substitution on the structural properties of phospho-silicate bioactive glasses
A Pedone, G Malavasi, MC Menziani
The Journal of Physical Chemistry C 113 (35), 15723-15730, 2009
1182009
Role of magnesium in soda-lime glasses: insight into structural, transport, and mechanical properties through computer simulations
A Pedone, G Malavasi, MC Menziani, U Segre, AN Cormack
The Journal of Physical Chemistry C 112 (29), 11034-11041, 2008
1102008
The structure of fluoride-containing bioactive glasses: new insights from first-principles calculations and solid state NMR spectroscopy
A Pedone, T Charpentier, MC Menziani
Journal of Materials Chemistry 22 (25), 12599-12608, 2012
1052012
Computational simulations of solid state NMR spectra: a new era in structure determination of oxide glasses
T Charpentier, MC Menziani, A Pedone
Rsc Advances 3 (27), 10550-10578, 2013
1022013
Competitive binding of proteins to gold nanoparticles disclosed by molecular dynamics simulations
F Tavanti, A Pedone, MC Menziani
The Journal of Physical Chemistry C 119 (38), 22172-22180, 2015
952015
Fluorine Environment in Bioactive Glasses: ab Initio Molecular Dynamics Simulations
JK Christie, A Pedone, MC Menziani, A Tilocca
The journal of physical chemistry B 115 (9), 2038-2045, 2011
902011
Quantitative structure− property relationships of potentially bioactive fluoro phospho-silicate glasses
G Lusvardi, G Malavasi, F Tarsitano, L Menabue, MC Menziani, A Pedone
The Journal of Physical Chemistry B 113 (30), 10331-10338, 2009
902009
FFSiOH: a new force field for silica polymorphs and their hydroxylated surfaces based on periodic B3LYP calculations
A Pedone, G Malavasi, MC Menziani, U Segre, F Musso, M Corno, ...
Chemistry of Materials 20 (7), 2522-2531, 2008
892008
Void size distribution in MD-modelled silica glass structures
G Malavasi, MC Menziani, A Pedone, U Segre
Journal of Non-Crystalline Solids 352 (3), 285-296, 2006
892006
Probing silicon and aluminium chemical environments in silicate and aluminosilicate glasses by solid state NMR spectroscopy and accurate first-principles calculations
E Gambuzzi, A Pedone, MC Menziani, F Angeli, D Caurant, T Charpentier
Geochimica et Cosmochimica Acta 125, 170-185, 2014
862014
Environmental effects in computational spectroscopy: Accuracy and interpretation
A Pedone, M Biczysko, V Barone
ChemPhysChem 11 (9), 1812-1832, 2010
842010
Multinuclear NMR of CaSiO 3 glass: simulation from first-principles
A Pedone, T Charpentier, MC Menziani
Physical Chemistry Chemical Physics 12 (23), 6054-6066, 2010
832010
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Articles 1–20