Aluminum Location and Acid Strength in an Aluminum-Rich Beta Zeolite Catalyst: A Combined Density Functional Theory and Solid-State NMR Study

ChemCatChem ◽  
2017 ◽  
Vol 9 (8) ◽  
pp. 1494-1502 ◽  
Author(s):  
Shikun Li ◽  
Zhenchao Zhao ◽  
Rongrong Zhao ◽  
Danhong Zhou ◽  
Weiping Zhang
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Solid State Nmr ◽  
Density Functional ◽  
Zeolite Catalyst ◽  
Acid Strength ◽  
Beta Zeolite ◽  
Functional Theory ◽  
Nmr Study

Solid State NMR Study and Density Functional Theory (DFT) Calculations of Structure and Dynamics of Poly(p-xylylenes)

2009 ◽  
Vol 113 (16) ◽  
pp. 5464-5472 ◽  
Author(s):  
A. Sroka-Bartnicka ◽  
S. Olejniczak ◽  
W. Ciesielski ◽  
A. Nosal ◽  
H. Szymanowski ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Dft Calculations ◽  
Solid State Nmr ◽  
Density Functional ◽  
Functional Theory ◽  
Structure And Dynamics ◽  
Nmr Study

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

scholarly journals 11B and 23Na solid-state NMR and density functional theory studies of electric field gradients at boron sites in ulexite

CrystEngComm ◽  
2013 ◽  
Vol 15 (43) ◽  
pp. 8739 ◽  
Author(s):  
Bing Zhou ◽  
Vladimir K. Michaelis ◽  
Scott Kroeker ◽  
John E. C. Wren ◽  
Yefeng Yao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Electric Field ◽  
Solid State Nmr ◽  
Density Functional ◽  
Electric Field Gradients ◽  
Functional Theory ◽  
Field Gradients
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