Ab Initio Quantum-Mechanical Chemical-Shift Calculations for the 29Si Nucleus in a Variety of Compounds

1993 ◽  
Vol 103 (2) ◽  
pp. 188-190 ◽  
Author(s):  
J.F. Hinton ◽  
P.L. Guthrie ◽  
P. Pulay ◽  
K. Wolinski
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
Quantum Mechanical ◽  
29Si Nucleus ◽  
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

Organic Peracids: A Structural Puzzle for 17O NMR and Ab Initio Chemical Shift Calculations

2012 ◽  
Vol 116 (7) ◽  
pp. 1814-1819 ◽  
Author(s):  
Franca Castiglione ◽  
Alberto Baggioli ◽  
Attilio Citterio ◽  
Andrea Mele ◽  
Guido Raos
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
17O Nmr ◽  
Chemical Shift Calculations

Ab initio NMR chemical shift calculations on proteins using fragment molecular orbitals with electrostatic environment

2007 ◽  
Vol 445 (4-6) ◽  
pp. 331-339 ◽  
Author(s):  
Qi Gao ◽  
Satoshi Yokojima ◽  
Toshiyuki Kohno ◽  
Toyokazu Ishida ◽  
Dmitri G. Fedorov ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
Molecular Orbitals ◽  
Nmr Chemical Shift ◽  
Chemical Shift Calculations
Sign in / Sign up

Export Citation Format

Share Document