Conditions Extrêmes et Matériaux : Haute Température et Irradiation
CEMHTI - UPR3079 CNRS

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CEMHTI & CASCIMODOT
CAlcul SCIentifique et MODélisation

The CASCIMODOT program gathers users of scientific computational ressources in Region Centre of France around the CCSC common computing facility.

The NMR CEMHTI research groups mostly use these ressources to carry out ab-initio dft computations of NMR parameters : chemical shifts, quadrupolar couplings and indirect J-couplings.


Publications utilisant le CCSC
Group by   9 records found
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C.Martineau, C.Legein, M.Body, O.Péron, B.Boulard, F.Fayon, 'Structural investigation of a-LaZr2F11 by coupling X-ray powder diffraction, 19F solid state NMR and DFT calculations', J. Solid State Chem., 199 326-333 (2013) doi:10.1016/j.jssc.2012.12.016 - 17 citations (WoS)

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D.Laurencin, C.Gervais, H.Stork, S.Kramer, D.Massiot, F.Fayon, '25Mg Solid-State NMR of Magnesium Phosphates: High Magnetic Field Experiments and Density Functional Theory Calculations', J. Phys. Chem. C, 116 19984-19995 (2012) doi:10.1021/jp307456m - 20 citations (WoS)

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M.Allix, S.Alahrache, F.Fayon, M.Suchomel, F.Porcher, T.Cardinal, G.Matzen, 'Highly Transparent BaAl4O7 Polycrystalline Ceramic Obtained by Full Crystallization from Glass', Adv. Mater., 24 5570-5575 (2012) doi:10.1002/adma.201202282 - 39 citations (WoS)

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S.Cadars, R.Guégan, M.N.Garaga, X.Bourrat, L.Le Forestier, F.Fayon, T.V.Huynh, T.Allier, Z.Nour, D.Massiot, 'New Insights into the Molecular Structures, Compositions, and Cation Distributions in Synthetic and Natural Montmorillonite Clays', Chem. Mat., 24 4376–4389 (2012) doi:10.1021/cm302549k - 50 citations (WoS)

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A.L.Rollet, M.Allix, E.Véron, M.Deschamps, V.Montouillout, M.R.Suchomel, E.Suard, M.Barre, M.Ocaña, A.Sadoc, F.Boucher, C.Bessada, D.Massiot, F.Fayon, 'Synthesis and structure resolution of RbLaF4', Inorg. Chem., 51 2272 (2012) doi:10.1021/ic202301e - 29 citations (WoS)

ACL

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M.Deschamps, S.Cadars, E.Gilbert, P.Azaïs, E.Raymundo-Pinero, F.Béguin, D.Massiot, 'A solid-state NMR study of C70: a model molecule for amorphous carbons.', Solid State NMR, 42 81-86 (2012) doi:10.1016/j.ssnmr.2012.01.001 - 10 citations (WoS)

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C.Martineau, F.Fayon, M.R.Suchomel, M.Allix, D.Massiot, F.Taulelle, 'Structure Resolution of Ba5Al3F19 and Investigation of Fluorine Ion Dynamics by Synchrotron Powder Diffraction, Variable Temperature Solid-State NMR and Quantum Computation', Inorg. Chem., 50 2644–2653 (2011) doi:10.1021/ic102534d - 35 citations (WoS)

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S.Cadars, G.Layrac, C.Gérardin, M.Deschamps, J.R.Yates, D.Tichit, D.Massiot, 'Identification and Quantification of Defects in the Cation Ordering in Mg/Al Layered Double Hydroxides', Chem. Mat., 23 2821-2831 (2011) doi:10.1021/cm200029q - 68 citations (WoS)

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C.Martineau, F.Fayon, C.Legein, J.Y.Buzaré, G.Corbel, 'Solid–State 19F MAS NMR Investigation of Fluoride Ion Mobility in Lead Fluorides: Correlation with Anionic Conductivity', Chem. Mat., 22 1585–1594 (2010) doi:10.1021/cm9030182 - 13 citations (WoS)


 
Publications utilisant du calcul intensif
Group by   25 records found
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ACL

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T.Bamine, E.Boivin, F.Boucher, R.J.Messinger, E.Salager, M.Deschamps, C.Masquelier, L.Croguennec, M.Ménétrier, D.Carlier, 'Understanding Local Defects in Li-Ion Battery Electrodes through Combined DFT/NMR Studies: Application to LiVPO4F', J. Phys. Chem. C, 121 3219-3227 (2017) doi:10.1021/acs.jpcc.6b11747 - 11 citations (WoS)

ACL

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C.Martineau, M.Allix, M.R.Suchomel, F.Porcher, F.Vivet, C.Legein, M.Body, D.Massiot, F.Taulelle, F.Fayon, 'Structure determination of Ba5AlF13 by coupling electron, synchrotron and neutron powder diffraction, solid-state NMR and ab initio calculations', Dalton Trans., 45 15565-15574 (2016) doi:10.1039/c6dt02454h - 10 citations (WoS)

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J.Dabachi, M.Body, J.Dittmer, F.Fayon, C.Legein, 'Structural refinement of the RT LaOF phases by coupling powder X-Ray diffraction, 19F and 139La solid state NMR and DFT calculations of the NMR parameters', Dalton Trans., 44 20675-20684 (2015) doi:10.1039/c5dt04028k - 6 citations (WoS)

ACL

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Sylvian Cadars, Mathieu Allix, Darren H.Brouwer, Ramzy Shayib, Matthew Suchomel, Mounesha N.Garaga, Aydar Rakhmatullin, Allen W.Burton, Stacey I.Zones, Dominique Massiot, Bradley F.Chmelka, 'Long- and Short-Range Constraints for the Structure Determination of Layered Silicates with Stacking Disorder', Chem. Mat., 26 6994-7008 (2014) doi:10.1021/cm503190u - 13 citations (WoS)

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K.Sykina, B.Bureau, L.Le Pollès, C.Roiland, M.Deschamps, C.Pickard, E.Furet, 'A Combined 77Se NMR and Molecular Dynamics Contribution to the Structural Understanding of the Chalcogenide Glasses', Phys. Chem. Chem. Phys., 16 17975-17982 (2014) doi:10.1039/c4cp01486c - 16 citations (WoS)

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H.Yi, E.Balan, C.Gervais, L.Segalen, F.Fayon, D.Roche, A.Person, G.Morin, M.Guillaumet, M.Blanchard, M.Lazzeri, F.Babonneau, 'A carbonate-fluoride defect model for carbonate-rich fluorapatite', Am. Miner., 98 1066-1069 (2013) doi:10.2138/am.2013.4445 - 36 citations (WoS)

ACL

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C.Martineau, C.Legein, M.Body, O.Péron, B.Boulard, F.Fayon, 'Structural investigation of a-LaZr2F11 by coupling X-ray powder diffraction, 19F solid state NMR and DFT calculations', J. Solid State Chem., 199 326-333 (2013) doi:10.1016/j.jssc.2012.12.016 - 17 citations (WoS)

ACL

doi HAL 
M.Deschamps, S.Cadars, E.Gilbert, P.Azaïs, E.Raymundo-Pinero, F.Béguin, D.Massiot, 'A solid-state NMR study of C70: a model molecule for amorphous carbons.', Solid State NMR, 42 81-86 (2012) doi:10.1016/j.ssnmr.2012.01.001 - 10 citations (WoS)

ACL

doi HAL 
D.Laurencin, C.Gervais, H.Stork, S.Kramer, D.Massiot, F.Fayon, '25Mg Solid-State NMR of Magnesium Phosphates: High Magnetic Field Experiments and Density Functional Theory Calculations', J. Phys. Chem. C, 116 19984-19995 (2012) doi:10.1021/jp307456m - 20 citations (WoS)

ACL

doi HAL 
S.Cadars, R.Guégan, M.N.Garaga, X.Bourrat, L.Le Forestier, F.Fayon, T.V.Huynh, T.Allier, Z.Nour, D.Massiot, 'New Insights into the Molecular Structures, Compositions, and Cation Distributions in Synthetic and Natural Montmorillonite Clays', Chem. Mat., 24 4376–4389 (2012) doi:10.1021/cm302549k - 50 citations (WoS)

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