scholarly journals Coupling Solid-State NMR with GIPAW ab Initio Calculations in Metal Hydrides and Borohydrides

2013 ◽  
Vol 117 (19) ◽  
pp. 9991-9998 ◽  
Author(s):  
Federico Franco ◽  
Marcello Baricco ◽  
Michele R. Chierotti ◽  
Roberto Gobetto ◽  
Carlo Nervi
Keyword(s):  
Solid State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Solid State Nmr ◽  
Metal Hydrides

Structure determination of β-Pb2ZnF6 by coupling multinuclear solid state NMR, powder XRD and ab initio calculations

2008 ◽  
pp. 6150 ◽  
Author(s):  
Charlotte Martineau ◽  
Franck Fayon ◽  
Christophe Legein ◽  
Jean-Yves Buzaré ◽  
Monique Body ◽  
...  
Keyword(s):  
Solid State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Powder Xrd

Characterization of Polymorphs and Solid-State Reactions for Paramagnetic Systems by13C Solid-State NMR and ab Initio Calculations

2007 ◽  
Vol 129 (36) ◽  
pp. 10968-10969 ◽  
Author(s):  
Medhat A. Shaibat ◽  
Leah B. Casabianca ◽  
Nalinda P. Wickramasinghe ◽  
Stephen Guggenheim ◽  
Angel C. de Dios ◽  
...  
Keyword(s):  
Solid State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Solid State Nmr ◽  
Solid State Reactions

Characterization of the sodium binding sites in microcrystalline ATP by 23Na-solid-state NMR and ab initio calculations

2009 ◽  
Vol 362 (4) ◽  
pp. 1071-1077 ◽  
Author(s):  
Martin Nausner ◽  
Jiři Brus ◽  
Martin Häubl ◽  
Norbert Müller ◽  
Wolfgang Schoefberger
Keyword(s):  
Solid State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Binding Sites ◽  
Solid State Nmr ◽  
Sodium Binding
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