Application and evaluation of ab initio chemical shift calculations for boranes and carboranes. How reliable are "accurate" experimental structures?

1992 ◽  
Vol 114 (2) ◽  
pp. 477-491 ◽  
Author(s):  
Michael Buehl ◽  
Paul v. R. Schleyer
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
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 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 based on the combined fragmentation method

2013 ◽  
Vol 15 (20) ◽  
pp. 7541 ◽  
Author(s):  
Hwee-Jia Tan ◽  
Ryan P. A. Bettens
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
Nmr Chemical Shift ◽  
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

scholarly journals Application of the Systematic Molecular Fragmentation by Annihilation Method to ab Initio NMR Chemical Shift Calculations

2018 ◽  
Vol 122 (46) ◽  
pp. 9135-9141 ◽  
Author(s):  
Rika Kobayashi ◽  
Roger D. Amos ◽  
David M. Reid ◽  
Michael A. Collins
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
Nmr Chemical Shift ◽  
Molecular Fragmentation ◽  
Chemical Shift Calculations

A structural study of peptides and proteins containing l-alanine residues by 13C NMR spectroscopy combined with ab initio chemical shift calculations

1994 ◽  
Vol 317 (1-2) ◽  
pp. 119-129 ◽  
Author(s):  
Naoki Asakawa ◽  
Hiromichi Kurosu ◽  
Isao Ando ◽  
Akira Shoji ◽  
Takuo Ozaki
Keyword(s):  
Nmr Spectroscopy ◽  
Chemical Shift ◽  
Ab Initio ◽  
Structural Study ◽  
13C Nmr ◽  
13C Nmr Spectroscopy ◽  
Chemical Shift Calculations

Correction of erroneously packed protein's side chains in the NMR structure based on ab initio chemical shift calculations

2014 ◽  
Vol 16 (34) ◽  
pp. 18163 ◽  
Author(s):  
Tong Zhu ◽  
John Z. H. Zhang ◽  
Xiao He
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
Nmr Structure ◽  
Side Chains ◽  
Chemical Shift Calculations
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