scholarly journals Calculation of chemical-shift tensors of heavy nuclei: a DFT/ZORA investigation of 199Hg chemical-shift tensors in solids, and the effects of cluster size and electronic-state approximations

2014 ◽  
Vol 16 (27) ◽  
pp. 14298-14308 ◽  
Author(s):  
Fahri Alkan ◽  
C. Dybowski
Keyword(s):  
Chemical Shift ◽  
Electronic State ◽  
Cluster Size ◽  
Cluster Method ◽  
Molecular Cluster ◽  
Heavy Nuclei ◽  
Chemical Shielding ◽  
Solid Materials ◽  
Chemical Shift Tensors

A ZORA/DFT investigation of the NMR chemical shielding of a suite of 199Hg-containing solid materials shows the importance of calculations with the molecular-cluster method.

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.

Linear Scaling with Cluster Size for Calculations of NMR Properties in Liquids

2003 ◽  
Vol 68 (12) ◽  
pp. 2292-2296 ◽  
Author(s):  
Markus G. Müller ◽  
Hanspeter Huber
Keyword(s):  
Cluster Size ◽  
Pair Potential ◽  
Extreme Case ◽  
Time Correlation ◽  
Computational Effort ◽  
Cluster Method ◽  
Linear Scaling ◽  
Chemical Shielding ◽  
Solvent Molecules ◽  
Nmr Properties

It is shown for liquid water that the contributions of the solvent molecules to the NMR chemical shielding of a proton in the solute molecule is approximately pair-additive. This leads to linear scaling in the computational effort with cluster size if the cluster method is applied. Alternatively, a pair chemical shielding surface, in analogy to the pair potential surface, can be calculated in advance of the simulation. Its analytical fit can be coded into the simulation program to be easily evaluated any time during the simulation, e.g. to get time correlation functions. As water is an extreme case, it is assumed that for other systems an even better additivity might be found.

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

Local-structure effects on 31P NMR chemical shift tensors in solid state

2019 ◽  
Vol 150 (14) ◽  
pp. 144706 ◽  
Author(s):  
Ivan Yu. Chernyshov ◽  
Mikhail V. Vener ◽  
Ilya G. Shenderovich
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Local Structure ◽  
31P Nmr ◽  
Nmr Chemical Shift ◽  
Chemical Shift Tensors
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