scholarly journals Probing Interactions of N-Donor Molecules with Open Metal Sites within Paramagnetic Cr-MIL-101: A Solid-State NMR Spectroscopic and Density Functional Theory Study

2018 ◽  
Vol 140 (6) ◽  
pp. 2135-2144 ◽  
Author(s):  
Thomas Wittmann ◽  
Arobendo Mondal ◽  
Carsten B. L. Tschense ◽  
Johannes J. Wittmann ◽  
Ottokar Klimm ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Open Metal Sites

A93Nb Solid-State NMR and Density Functional Theory Study of Four- and Six-Coordinate Niobate Systems

2010 ◽  
Vol 16 (10) ◽  
pp. 3222-3239 ◽  
Author(s):  
John V. Hanna ◽  
Kevin J. Pike ◽  
Thibault Charpentier ◽  
Thomas F. Kemp ◽  
Mark E. Smith ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray

scholarly journals CO2 activation through silylimido and silylamido zirconium hydrides supported on N-donor chelating SBA15 surface ligands

2016 ◽  
Vol 52 (12) ◽  
pp. 2577-2580 ◽  
Author(s):  
Farhan Ahmad Pasha ◽  
Anissa Bendjeriou-Sedjerari ◽  
Edy Abou-Hamad ◽  
Kuo-Wei Huang ◽  
Jean-Marie Basset
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Co2 Activation ◽  
Functional Theory ◽  
Surface Ligands ◽  
Different Types ◽  
Zirconium Hydrides

Density functional theory calculations and 2D 1H–13C HETCOR solid state NMR spectroscopy prove that CO2 can be used to probe, by its own reactivity, different types of N-donor surface ligands on SBA15-supported ZrIV hydrides: [(Si–O–)(Si–N)[Zr]H] and [(Si–NH–)(Si–X–)[Zr]H2] (XO or NH).

scholarly journals A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates

CrystEngComm ◽  
2013 ◽  
Vol 15 (43) ◽  
pp. 8823 ◽  
Author(s):  
Gregory J. Rees ◽  
Stephen P. Day ◽  
Alberth Lari ◽  
Andrew P. Howes ◽  
Dinu Iuga ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Diffraction Study ◽  
Solid State Nmr ◽  
Density Functional ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Group I
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