CEMHTI - Conditions Extrêmes et Matériaux : Haute Température et Irradiation
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
ACL

doi  
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 [view,doi]
13 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 [view,doi,hal]
18 citations (WoS)

ACL

doi HAL 
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 [view,doi,hal]
27 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 [view,doi,hal]
28 citations (WoS)

ACL

doi HAL 
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 [view,doi,hal]
25 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 [view,doi,hal]
9 citations (WoS)

ACL

doi HAL 
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 [view,doi,hal]
51 citations (WoS)

ACL

doi HAL 
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 [view,doi,hal]
29 citations (WoS)

ACL

doi HAL 
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 [view,doi,hal]
11 citations (WoS)

  

 
Publications utilisant du calcul intensif
Group by   25 records found
123
ACL

doi  
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 [view,doi]

ACL

doi HAL 
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 [view,doi,hal]
1 citations (WoS)

ACL

doi  
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 [view,doi]
3 citations (WoS)

ACL

doi HAL 
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 [view,doi,hal]
8 citations (WoS)

ACL

doi  
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 [view,doi]
15 citations (WoS)

ACL

doi HAL 
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 [view,doi,hal]
25 citations (WoS)

ACL

doi  
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 [view,doi]
13 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 [view,doi,hal]
9 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 [view,doi,hal]
18 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 [view,doi,hal]
28 citations (WoS)

  
123