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- Alfonso Pedone, Thibault Charpentier, Maria Cristina Menziani
- Physical chemistry chemical physics : PCCP
- 2010

An integrated computational method which couples classical molecular dynamics simulations with density functional theory calculations is used to simulate the solid-state NMR spectra of amorphous CaSiO(3). Two CaSiO(3) glass models are obtained by shell-model molecular dynamics simulations, successively relaxed at the GGA-PBE level of theory. The calculation… (More)

- Stéphane Gin, Patrick Jollivet, Maxime Fournier, Frédéric Angeli, Pierre Frugier, Thibault Charpentier
- Nature communications
- 2015

Silicate glasses are durable materials, but are they sufficiently durable to confine highly radioactive wastes for hundreds of thousands years? Addressing this question requires a thorough understanding of the mechanisms underpinning aqueous corrosion of these materials. Here we show that in silica-saturated solution, a model glass of nuclear interest… (More)

- Filipe Vasconcelos, Sylvain Cristol, +4 authors Gérard Le Caër
- Journal of physics. Condensed matter : an…
- 2013

The extended Czjzek model (ECM) is applied to the distribution of NMR parameters of a simple glass model (sodium metaphosphate, NaPO3) obtained by molecular dynamics (MD) simulations. Accurate NMR tensors, electric field gradient (EFG) and chemical shift anisotropy (CSA) are calculated from density functional theory (DFT) within the well-established… (More)

- A. V. BALATSKY, Y. N. JOGLEKAR, +6 authors F. MAURI
- 2006

On the polarization of chiral main-chain liquid–crystalline elastomers " Eur. Phys. Nonorthogonal projective positive-operator-value measurement of photon polarization states with unit probability of success " Phys. Weak measurement of the arrival times of single photons and pairs of entangled photons " Phys.Linear optics implementation of weak values in… (More)

- Eugène S Mananga, Thibault Charpentier
- The Journal of chemical physics
- 2011

In this article, we present an alternative expansion scheme called Floquet-Magnus expansion (FME) used to solve a time-dependent linear differential equation which is a central problem in quantum physics in general and solid-state nuclear magnetic resonance (NMR) in particular. The commonly used methods to treat theoretical problems in solid-state NMR are… (More)

- Thibault Charpentier, Laura Martel, Anamul H. Mir, Joseph Somers, Christophe Jégou, Sylvain Peuget
- Scientific reports
- 2016

Safe management of high level nuclear waste is a worldwide significant issue for which vitrification has been selected by many countries. There exists a crucial need for improving our understanding of the ageing of the glass under irradiation. While external irradiation by ions provides a rapid simulation of damage induced by alpha decays, short lived… (More)

- Kirill Okhotnikov, Thibault Charpentier, Sylvian Cadars
- J. Cheminformatics
- 2016

BACKGROUND
Disordered compounds are crucially important for fundamental science and industrial applications. Yet most available methods to explore solid-state material properties require ideal periodicity, which, strictly speaking, does not exist in this type of materials. The supercell approximation is a way to imply periodicity to disordered systems while… (More)

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