What Most Affects the Accuracy of 125Te NMR Chemical Shift Calculations

2020 ◽  
Vol 124 (33) ◽  
pp. 6714-6725
Author(s):  
Yu. Yu. Rusakov ◽  
I. L. Rusakova
Keyword(s):  
Chemical Shift ◽  
Nmr Chemical Shift ◽  
Chemical Shift Calculations

Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals

2009 ◽  
Author(s):  
Satoshi Yokojima ◽  
Qi Gao ◽  
Shinichiro Nakamura ◽  
Dong-Qing Wei ◽  
Xi-Jun Wang
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
Molecular Orbitals ◽  
Nmr Chemical Shift ◽  
Chemical Shift Calculations

scholarly journals An automated framework for NMR chemical shift calculations of small organic molecules

2018 ◽  
Vol 10 (1) ◽  
Author(s):  
Yasemin Yesiltepe ◽  
Jamie R. Nuñez ◽  
Sean M. Colby ◽  
Dennis G. Thomas ◽  
Mark I. Borkum ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Organic Molecules ◽  
Nmr Chemical Shift ◽  
Small Organic Molecules ◽  
Chemical Shift Calculations

NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach

2000 ◽  
Vol 2 (10) ◽  
pp. 2083-2090 ◽  
Author(s):  
Jürgen Gauss ◽  
Hans-Joachim Werner
Keyword(s):  
Chemical Shift ◽  
Local Correlation ◽  
Nmr Chemical Shift ◽  
Correlation Methods ◽  
Local Correlation Methods ◽  
Chemical Shift Calculations

Construction of a Model Structure for Upper Freeport Coal Using13C NMR Chemical Shift Calculations

2002 ◽  
Vol 16 (2) ◽  
pp. 379-387 ◽  
Author(s):  
Toshimasa Takanohashi ◽  
Hiroyuki Kawashima
Keyword(s):  
Chemical Shift ◽  
Model Structure ◽  
Nmr Chemical Shift ◽  
Chemical Shift Calculations

scholarly journals Structural analysis of flavonoids in solution through DFT 1H NMR chemical shift calculations: Epigallocatechin, Kaempferol and Quercetin

2017 ◽  
Vol 676 ◽  
pp. 46-52 ◽  
Author(s):  
Leonardo A. De Souza ◽  
Wagner M.G. Tavares ◽  
Ana Paula M. Lopes ◽  
Malucia M. Soeiro ◽  
Wagner B. De Almeida
Keyword(s):  
Structural Analysis ◽  
Chemical Shift ◽  
1H Nmr ◽  
Nmr Chemical Shift ◽  
Chemical Shift Calculations ◽  
1H Nmr Chemical Shift

NMR chemical shift calculations and structural characterizations of polymers

2001 ◽  
Vol 39 (2) ◽  
pp. 79-133 ◽  
Author(s):  
Isao Ando ◽  
Shigeki Kuroki ◽  
Hiromichi Kurosu ◽  
Takeshi Yamanobe
Keyword(s):  
Chemical Shift ◽  
Nmr Chemical Shift ◽  
Chemical Shift Calculations ◽  
Structural Characterizations

C–P vs C–H Bond Cleavage of Triphenylphosphine at Platinum(0): Mechanism of Formation, Reactivity, Redox Chemistry, and NMR Chemical Shift Calculations of a μ-Phosphanido Diplatinum(II) Platform

2020 ◽  
Vol 39 (3) ◽  
pp. 443-452 ◽  
Author(s):  
Andreas Berkefeld ◽  
Marc Reimann ◽  
Gerald Hörner ◽  
Martin Kaupp ◽  
Hartmut Schubert
Keyword(s):  
Chemical Shift ◽  
Bond Cleavage ◽  
Redox Chemistry ◽  
Mechanism Of Formation ◽  
Nmr Chemical Shift ◽  
Chemical Shift Calculations

The application of 1 H NMR chemical shift calculations to diastereotopic groups in proteins

FEBS Letters ◽  
1992 ◽  
Vol 302 (2) ◽  
pp. 185-188 ◽  
Author(s):  
Michael P. Williamson ◽  
Tetsuo Asakura
Keyword(s):  
Chemical Shift ◽  
Nmr Chemical Shift ◽  
H Nmr ◽  
Chemical Shift Calculations
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