Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals

2017 ◽  
Vol 13 (12) ◽  
pp. 6043-6051 ◽  
Author(s):  
Joshua D. Hartman ◽  
Ashwin Balaji ◽  
Gregory J. O. Beran
Keyword(s):  
Chemical Shift ◽  
Molecular Crystals ◽  
Electrostatic Embedding ◽  
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

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

Applications and evaluations of IGLO (individual gauge for localized orbitals) chemical shift calculations for organolithium compounds

1991 ◽  
Vol 113 (7) ◽  
pp. 2459-2465 ◽  
Author(s):  
Michael Buehl ◽  
Nicolaas J. R. Van Eikema Hommes ◽  
Paul v. R. Schleyer ◽  
Ulrich Fleischer ◽  
Werner Kutzelnigg
Keyword(s):  
Chemical Shift ◽  
Localized Orbitals ◽  
Organolithium Compounds ◽  
Chemical Shift Calculations
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