scholarly journals Accurate Backbone 13 C and 15 N Chemical Shift Tensors in Galectin‐3 Determined by MAS NMR and QM/MM: Details of Structure and Environment Matter

ChemPhysChem ◽  
2020 ◽  
Vol 21 (13) ◽  
pp. 1436-1443 ◽  
Author(s):  
Jodi Kraus ◽  
Rupal Gupta ◽  
Manman Lu ◽  
Angela M. Gronenborn ◽  
Mikael Akke ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Mas Nmr ◽  
Chemical Shift Tensors ◽  
Galectin 3

Determination of the orientation of 29 Si chemical shift tensors using rotorsynchronized MAS NMR of single crystals: forsterite (Mg 2 SiO 4 )

1998 ◽  
Vol 26 (1) ◽  
pp. 55-62 ◽  
Author(s):  
G. H. Kunath-Fandrei ◽  
L. Kelbauskas ◽  
D. Döring ◽  
H. Rager ◽  
C. Jäger
Keyword(s):  
Chemical Shift ◽  
Single Crystals ◽  
Mas Nmr ◽  
Chemical Shift Tensors

Phosphorus-31 chemical shift tensors of phosphinidene ligands in ruthenium carbonyl cluster compounds: A 31P single-crystal and CP/MAS-NMR study

1995 ◽  
Vol 117 (26) ◽  
pp. 6961-6969 ◽  
Author(s):  
Klaus Eichele ◽  
Roderick E. Wasylishen ◽  
John F. Corrigan ◽  
Nicholas J. Taylor ◽  
Arthur J. Carty
Keyword(s):  
Chemical Shift ◽  
Single Crystal ◽  
Mas Nmr ◽  
Cluster Compounds ◽  
Carbonyl Cluster ◽  
Chemical Shift Tensors ◽  
Nmr Study ◽  
Ruthenium Carbonyl ◽  
Cp Mas Nmr

scholarly journals Determination of accurate backbone chemical shift tensors in microcrystalline proteins by integrating MAS NMR and QM/MM

2018 ◽  
Vol 20 (14) ◽  
pp. 9543-9553 ◽  
Author(s):  
Matthew Fritz ◽  
Caitlin M. Quinn ◽  
Mingzhang Wang ◽  
Guangjin Hou ◽  
Xingyu Lu ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Mas Nmr ◽  
Chemical Shift Tensors ◽  
Backbone Chemical Shift ◽  
Microcrystalline Proteins

Experimental-NMR and calculated-QM/MM 13Cα and 15NH chemical-shift tensors are presented for microcrystalline OAA; factors determining the calculation accuracy are discussed.

scholarly journals Modeling Small Structural and Environmental Differences in Solids with 15 N NMR Chemical Shift Tensors

ChemPhysChem ◽  
2021 ◽  
Author(s):  
Luther Wang ◽  
Alexander B. Elliott ◽  
Sean D. Moore ◽  
Gregory J. O. Beran ◽  
Joshua D. Hartman ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Nmr Chemical Shift ◽  
Chemical Shift Tensors

scholarly journals Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of 207Pb chemical-shift tensors using the bond-valence method

2015 ◽  
Vol 17 (38) ◽  
pp. 25014-25026 ◽  
Author(s):  
Fahri Alkan ◽  
C. Dybowski
Keyword(s):  
Chemical Shift ◽  
Quantum Chemistry ◽  
Principal Components ◽  
Bond Valence ◽  
Cluster Models ◽  
Magnetic Shielding ◽  
Heavy Nuclei ◽  
Chemical Shift Tensors ◽  
Accurate Computation ◽  
Bond Valence Model

Accurate computation of 207Pb magnetic shielding principal components is within the reach of quantum chemistry methods by employing relativistic ZORA/DFT and cluster models adapted from the bond valence model.

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