Accurate prediction of nuclear magnetic resonance shielding constants: An extension of the focal-point analysis method for magnetic parameter calculations (FPA-M) with improved efficiency

2018 ◽  
Vol 149 (18) ◽  
pp. 184101 ◽  
Author(s):  
Kangli Wang ◽  
Meng Sun ◽  
Deng Cui ◽  
Tonghao Shen ◽  
Anan Wu ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Magnetic Parameter ◽  
Focal Point ◽  
Accurate Prediction ◽  
Analysis Method ◽  
Point Analysis ◽  
Shielding Constants ◽  
Nuclear Magnetic

scholarly journals A simple scheme for magnetic balance in four-component relativistic Kohn–Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis

2012 ◽  
Vol 136 (1) ◽  
pp. 014108 ◽  
Author(s):  
Małgorzata Olejniczak ◽  
Radovan Bast ◽  
Trond Saue ◽  
Magdalena Pecul
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Simple Scheme ◽  
Shielding Constants ◽  
Magnetic Balance ◽  
Nuclear Magnetic

scholarly journals Observing different modes of mobility in lithium titanate spinel by nuclear magnetic resonance

RSC Advances ◽  
2017 ◽  
Vol 7 (41) ◽  
pp. 25276-25284 ◽  
Author(s):  
Magnus F. Graf ◽  
Hermann Tempel ◽  
Simone S. Köcher ◽  
Roland Schierholz ◽  
Christoph Scheurer ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Ab Initio ◽  
Ion Mobility ◽  
High Mobility ◽  
Lithium Titanate ◽  
Analysis Method ◽  
Nuclear Magnetic

Using a newly developed analysis method for SAE NMR andab initiocalculations we show the formation of localized high-mobility domains in lithium titanate that influence its global ion mobility.

Nuclear magnetic resonance shielding constants in XH4group XIV hydrides

2006 ◽  
Vol 104 (13-14) ◽  
pp. 2139-2148 ◽  
Author(s):  
Michał Jaszuński ◽  
Kenneth Ruud
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Shielding Constants ◽  
Nuclear Magnetic
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