Mickaël Profeta

Accurate First Principles Prediction of ¹⁷O NMR Parameters in SiO₂:  Assignment of the Zeolite Ferrierite Spectrum

Mickaël Profeta, Francesco Mauri, Chris J. Pickard · Journal of the American Chemical Society · 2002 · 418 citations

Materials Science, Engineering, Nmr Parameters +15

First-Principles Calculation of ¹⁷O, ²⁹Si, and ²³Na NMR Spectra of Sodium Silicate Crystals and Glasses

Thibault Charpentier, Simona Ispas, Mickaël Profeta et al. · The Journal of Physical Chemistry B · 2004 · 184 citations

Engineering, First-principles Calculation, Glass-forming Liquid +17

Combined First-Principles Computational and Experimental Multinuclear Solid-State NMR Investigation of Amino Acids

Christel Gervais, R. Dupree, Kevin J. Pike et al. · The Journal of Physical Chemistry A · 2005 · 177 citations

Shift Tensors, Amino Acids, Biochemistry +14

First-Principles Calculation of the ¹⁷O NMR Parameters in Ca Oxide and Ca Aluminosilicates:  the Partially Covalent Nature of the Ca−O Bond, a Challenge for Density Functional Theory

Mickaël Profeta, Magali Benoit, Francesco Mauri et al. · Journal of the American Chemical Society · 2004 · 107 citations

Materials Science, Inorganic Chemistry, Engineering +15

First-Principles Calculation of the ¹⁷O NMR Parameters of a Calcium Aluminosilicate Glass

Magali Benoit, Mickaël Profeta, Francesco Mauri et al. · The Journal of Physical Chemistry B · 2005 · 98 citations