J
Jérôme Cuny
Researcher at École Normale Supérieure
Publications - 8
Citations - 72
Jérôme Cuny is an academic researcher from École Normale Supérieure. The author has contributed to research in topics: Wyckoff positions & Density functional theory. The author has an hindex of 5, co-authored 8 publications receiving 65 citations. Previous affiliations of Jérôme Cuny include University of Rennes & European University of Brittany.
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Journal ArticleDOI
Density functional theory calculations of 95Mo NMR parameters in solid-state compounds.
Jérôme Cuny,Eric Furet,Régis Gautier,Laurent Le Pollès,Chris J. Pickard,Jean-Baptiste d’Espinose de Lacaillerie +5 more
TL;DR: This work is the first application of the GIPAW method to a 4d transition-metal nucleus and the effects of ultra-soft pseudo-potential parameters, exchange-correlation functionals and structural parameters are precisely examined.
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Improving sensitivity and resolution of MQMAS spectra: a 45Sc-NMR case study of scandium sulphate pentahydrate.
C. Vinod Chandran,Jérôme Cuny,Régis Gautier,Laurent Le Pollès,Chris J. Pickard,Thomas Bräuniger +5 more
TL;DR: Application of multi-pulse decoupling schemes such as TPPM and SPINAL results in improved sensitivity and resolution in the F(1) (isotropic) dimension of the 5QMAS spectrum, the best results being achieved with the recently suggested SW(f)-TPPM sequence.
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95Mo nuclear magnetic resonance parameters of molybdenum hexacarbonyl from density functional theory: appraisal of computational and geometrical parameters
TL;DR: Solid-state (95)Mo nuclear magnetic resonance (NMR) properties of molybdenum hexacarbonyl have been computed using density functional theory (DFT) based methods and periodic DFT calculations were tackled to measure the influence of neighbouring molecules on the crystal structure.
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Redetermination of Zn2Mo3O8
TL;DR: In this paper, the crystal structure of dizinc trimolybdenum(IV) octa-oxide, Zn2Mo3O8, has been determined from single-crystal X-ray data.
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Electric field gradient calculations in paramagnetic compounds using the PAW approach. Application to 23Na NMR in layered vanadium phosphates
Jérôme Cuny,Jérôme Cuny,Jonathan R. Yates,Romain Gautier,Romain Gautier,Eric Furet,Eric Furet,E. Le Fur,E. Le Fur,L. Le Polles,L. Le Polles +10 more
TL;DR: Ab initio calculations of electric field gradient parameters as a tool for the structural characterization of paramagnetic crystalline compounds are presented and the utility of the periodic planewave pseudopotential + PAW approach for the calculation of EFG parameters in paramagnetic compounds is demonstrated.