Yves Nöel
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View article: A Moodle Plugin for Rich xAPI Data Logging
A Moodle Plugin for Rich xAPI Data Logging Open
View article: Diabetic Cardiomyopathy: A Case Report
Diabetic Cardiomyopathy: A Case Report Open
Diabetes has become in a few years a veritable epidemic affecting several million people in the world. The cardiovascular complications are the leading cause of death in diabetics. More particularly, cardiac involvement is essentially summ…
View article: Ab Initio Modeling of MultiWall: A General Algorithm First Applied to Carbon Nanotubes
Ab Initio Modeling of MultiWall: A General Algorithm First Applied to Carbon Nanotubes Open
A general, versatile and automated computational algorithm to design any type of multiwall nanotubes of any chiralities is presented for the first time. It can be applied to rolling up surfaces obtained from cubic, hexagonal, and orthorhom…
View article: Partitioning of chromium between garnet and clinopyroxene: first-principle modelling versus metamorphic assemblages
Partitioning of chromium between garnet and clinopyroxene: first-principle modelling versus metamorphic assemblages Open
Understanding the geochemical behaviour of trace and minor elements in mineral assemblages is of primary importance to study small- and large-scale geological processes. Partition coefficients are frequently used to model the chemical evol…
View article: The CRYSTAL code, 1976–2020 and beyond, a long story
The CRYSTAL code, 1976–2020 and beyond, a long story Open
CRYSTAL is a periodic ab initio code that uses a Gaussian-type basis set to express crystalline orbitals (i.e., Bloch functions). The use of atom-centered basis functions allows treating 3D (crystals), 2D (slabs), 1D (polymers), and 0D (mo…
View article: Partitioning of halogens (F, Cl, Br, I) between hydrated silicates: analysis and first principles modelling
Partitioning of halogens (F, Cl, Br, I) between hydrated silicates: analysis and first principles modelling Open
<p>Halogens are volatile elements of great interest for the study of fluid-rock interactions between minerals of metamorphic and mantle rocks. Constraining the partitioning of these elements between minerals is also key to understand…
View article: First-principle partitioning and disequilibrium of chromium in garnet &#8211; clinopyroxene assemblage
First-principle partitioning and disequilibrium of chromium in garnet – clinopyroxene assemblage Open
<p><span>Using partition coefficients is extremely useful to model melting processes and fluid-rock interactions. However, partition coefficients values remain scarce in regard of their sensitivity to mineral composition and to…
View article: Looking for $$sp^2$$ s p 2 carbon atoms in diamond: a quantum mechanical study of interacting vacancies
Looking for $$sp^2$$ s p 2 carbon atoms in diamond: a quantum mechanical study of interacting vacancies Open
View article: The V + I defects in diamond: An <i>ab initio</i> investigation of the electronic structure, of the Raman and IR spectra, and of their possible recombination
The V + I defects in diamond: An <i>ab initio</i> investigation of the electronic structure, of the Raman and IR spectra, and of their possible recombination Open
The double defect in diamond, vacancy (V) plus 〈100〉 self-split-interstitial (V+I), is investigated at the ab initio quantum mechanical level, by considering the vicinal case VI1 (V is one of the first neighbors of one of the two C atoms c…
View article: Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations
Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations Open
Raman and infrared spectroscopic features of the self-interstitial defect in diamond are investigated with ab initio simulations by using a hybrid functional.