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

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

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

Fragment-Molecular-Orbital-Method-Based ab Initio NMR Chemical-Shift Calculations for Large Molecular Systems

2010 ◽  
Vol 6 (4) ◽  
pp. 1428-1444 ◽  
Author(s):  
Qi Gao ◽  
Satoshi Yokojima ◽  
Dmitri G. Fedorov ◽  
Kazuo Kitaura ◽  
Minoru Sakurai ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Nmr Chemical Shift ◽  
Molecular Systems ◽  
Fragment Molecular Orbital ◽  
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

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
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