Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions

2017 ◽  
Vol 13 (2) ◽  
pp. 525-536 ◽  
Author(s):  
Casper Steinmann ◽  
Lars Andersen Bratholm ◽  
Jógvan Magnus Haugaard Olsen ◽  
Jacob Kongsted
Keyword(s):  
Density Functional Theory ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Chemical Shift ◽  
Dft Calculations ◽  
Density Functional ◽  
Functional Theory ◽  
Shielding Constants ◽  
Polarizable Embedding ◽  
Nuclear Magnetic

scholarly journals The importance of current contributions to shielding constants in density-functional theory

2015 ◽  
Vol 17 (28) ◽  
pp. 18834-18842 ◽  
Author(s):  
Sarah Reimann ◽  
Ulf Ekström ◽  
Stella Stopkowicz ◽  
Andrew M. Teale ◽  
Alex Borgoo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Density Functional ◽  
Functional Theory ◽  
Sources Of Error ◽  
Shielding Constants ◽  
Nuclear Magnetic

The sources of error in the calculation of nuclear-magnetic-resonance shielding constants determined by density-functional theory are examined.

scholarly journals A multi-nuclear magnetic resonance and density functional theory investigation of epitaxially grown InGaP2

2016 ◽  
Vol 18 (31) ◽  
pp. 21296-21304 ◽  
Author(s):  
P. J. Knijn ◽  
P. J. M. van Bentum ◽  
C. M. Fang ◽  
G. J. Bauhuis ◽  
G. A. de Wijs ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Density Functional ◽  
Nmr Spectra ◽  
Functional Theory ◽  
Dft Modelling ◽  
Nuclear Magnetic

NMR spectra of InGaP2, dependent on coordination and disorder. Experimental (left) and DFT modelling (right).

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