GIPAW calculations performed using MD trajectory allow one to investigate the temperature
tempendance of NMR spectra (Here for a 60SiO2-40Na2O glass). This also open mayperspectives such as predicting relaxation times from from first-principles. Exp. Data coll. With P. Florian, CNRS CEMTHI.
Thanks to recent advances in computational methodologies, Solid State NMR spectroscopy can now be efficiently combined with First-principles calculations of NMR parameters (using the DFT GIPAW method) and Molecular Dynamics Simulations. Among others, the MD-GIPAW methodology is powerful approach for :
We are currently applying and developping new computational approaches
A review paper:
The PAW/GIPAW approach for computing NMR parameters: A new dimension added to NMR study of solids,
Solid State Nuclear Magnetic Resonance 2011.
Insight into sodium silicate glass structural organization by multinuclear NMR combined with first-principles calculations,
Geochimica et Cosmochimica Acta, 2011.
New Insights into the Atomic Structure of 45S5 Bioglass by Means of Solid-State NMR Spectroscopy and Accurate First-Principles Simulations,
Chemistry of materials 2010.
Simulation of NMR spectra from MD:
Multinuclear NMR Study of the CaSiO3 Glass: Simulation from First-Principles,
Phys. Chem. Chem. Phys 2010.
See also Thibault Charpentier, personal web page.
Maj : 13/06/2016 (1911)