Thibault Charpentier
Thibault Charpentier
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The PAW/GIPAW approach for computing NMR parameters: A new dimension added to NMR study of solids
T Charpentier
Solid state nuclear magnetic resonance 40 (1), 1-20, 2011
First-principles calculation of 17O, 29Si, and 23Na NMR spectra of sodium silicate crystals and glasses
T Charpentier, S Ispas, M Profeta, F Mauri, CJ Pickard
The Journal of Physical Chemistry B 108 (13), 4147-4161, 2004
Origin and consequences of silicate glass passivation by surface layers
S Gin, P Jollivet, M Fournier, F Angeli, P Frugier, T Charpentier
Nature communications 6 (1), 1-8, 2015
27Al and 29Si Solid-State NMR Characterization of Calcium-Aluminosilicate-Hydrate
X Pardal, F Brunet, T Charpentier, I Pochard, A Nonat
Inorganic chemistry 51 (3), 1827-1836, 2012
Boroxol rings in liquid and vitreous B 2 O 3 from first principles
G Ferlat, T Charpentier, AP Seitsonen, A Takada, M Lazzeri, L Cormier, ...
Physical review letters 101 (6), 065504, 2008
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
Characterization of calcium aluminate hydrates and related hydrates of cement pastes by 27Al MQ-MAS NMR
P Faucon, T Charpentier, D Bertrandie, A Nonat, J Virlet, JC Petit
Inorganic chemistry 37 (15), 3726-3733, 1998
Effect of temperature and thermal history on borosilicate glass structure
F Angeli, O Villain, S Schuller, T Charpentier, D de Ligny, L Bressel, ...
Physical Review B 85 (5), 054110, 2012
Insight into sodium silicate glass structural organization by multinuclear NMR combined with first-principles calculations
F Angeli, O Villain, S Schuller, S Ispas, T Charpentier
Geochimica et Cosmochimica Acta 75 (9), 2453-2469, 2011
Triple-quantum two-dimensional 27Al magic angle nuclear magnetic resonance study of the aluminum incorporation in calcium silicate hydrates
P Faucon, T Charpentier, A Nonat, JC Petit
Journal of the American Chemical Society 120 (46), 12075-12082, 1998
Influence of glass chemical composition on the Na–O bond distance: a 23Na 3Q-MAS NMR and molecular dynamics study
F Angeli, JM Delaye, T Charpentier, JC Petit, D Ghaleb, P Faucon
Journal of Non-Crystalline Solids 276 (1-3), 132-144, 2000
Contribution of 43Ca MAS NMR for probing the structural configuration of calcium in glass
F Angeli, M Gaillard, P Jollivet, T Charpentier
Chemical Physics Letters 440 (4-6), 324-328, 2007
Application of 29Si Homonuclear and 1H−29Si Heteronuclear NMR Correlation to Structural Studies of Calcium Silicate Hydrates
F Brunet, P Bertani, T Charpentier, A Nonat, J Virlet
The Journal of Physical Chemistry B 108 (40), 15494-15502, 2004
Boron speciation in soda‐lime borosilicate glasses containing zirconium
F Angeli, T Charpentier, D De Ligny, C Cailleteau
Journal of the American Ceramic Society 93 (9), 2693-2704, 2010
Influence of glass composition and alteration solution on leached silicate glass structure: A solid-state NMR investigation
F Angeli, M Gaillard, P Jollivet, T Charpentier
Geochimica et Cosmochimica Acta 70 (10), 2577-2590, 2006
Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals
K Okhotnikov, T Charpentier, S Cadars
Journal of cheminformatics 8 (1), 1-15, 2016
Structural investigations of borosilicate glasses containing MoO3 by MAS NMR and Raman spectroscopies
D Caurant, O MajÚrus, E Fadel, A Quintas, C Gervais, T Charpentier, ...
Journal of nuclear materials 396 (1), 94-101, 2010
Efficient time propagation technique for MAS NMR simulation: Application to quadrupolar nuclei
T Charpentier, C Fermon, J Virlet
Journal of Magnetic Resonance 132 (2), 181-190, 1998
Characterization by solid-state NMR and selective dissolution techniques of anhydrous and hydrated CEM V cement pastes
F Brunet, T Charpentier, CN Chao, H Peycelon, A Nonat
Cement and Concrete Research 40 (2), 208-219, 2010
First-principles nuclear magnetic resonance structural analysis of vitreous silica
T Charpentier, P Kroll, F Mauri
The Journal of Physical Chemistry C 113 (18), 7917-7929, 2009
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