Insight and performance of LC‐DFT vs DFT in the NMR shielding and chemical shift calculations: Case of CHClCHCF3

2020 ◽  
Vol 120 (24) ◽  
Author(s):  
Olivier Holtomo ◽  
Ousmanou Motapon ◽  
Mama Nsangou
Keyword(s):  
Chemical Shift ◽  
And Performance ◽  
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

Chemical shift calculations for carbon, nitrogen and oxygen in simple molecules

1970 ◽  
Vol 19 (3) ◽  
pp. 371-381 ◽  
Author(s):  
A. Velenik ◽  
R.M. Lynden-Bell
Keyword(s):  
Chemical Shift ◽  
Simple Molecules ◽  
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

Locally dense basis sets for chemical shift calculations

1989 ◽  
Vol 10 (5) ◽  
pp. 648-659 ◽  
Author(s):  
D. B. Chesnut ◽  
K. D. Moore
Keyword(s):  
Chemical Shift ◽  
Basis Sets ◽  
Dense Basis ◽  
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

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

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

1H and 13C chemical shift calculations for 12-oxa-pentacyclo[6.2.1.16,9.02,7.02,10]dodeca-4-eno systems using GIAO method at different levels of theory

2005 ◽  
Vol 738 (1-3) ◽  
pp. 281-290 ◽  
Author(s):  
F.D.P. Morisso ◽  
H. Stassen ◽  
P.R. Livotto ◽  
V.E.U. Costa
Keyword(s):  
Chemical Shift ◽  
13C Chemical Shift ◽  
Chemical Shift Calculations ◽  
Different Levels
Sign in / Sign up

Export Citation Format

Share Document