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

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

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

Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods

2006 ◽  
Vol 116 (4-5) ◽  
pp. 726-733 ◽  
Author(s):  
Silvia Casassa ◽  
Claudio M. Zicovich-Wilson ◽  
Cesare Pisani
Keyword(s):  
Local Correlation ◽  
Wannier Functions ◽  
Correlation Methods ◽  
Local Correlation Methods

scholarly journals Structural analysis of flavonoids in solution through DFT 1H NMR chemical shift calculations: Epigallocatechin, Kaempferol and Quercetin

2017 ◽  
Vol 676 ◽  
pp. 46-52 ◽  
Author(s):  
Leonardo A. De Souza ◽  
Wagner M.G. Tavares ◽  
Ana Paula M. Lopes ◽  
Malucia M. Soeiro ◽  
Wagner B. De Almeida
Keyword(s):  
Structural Analysis ◽  
Chemical Shift ◽  
1H Nmr ◽  
Nmr Chemical Shift ◽  
Chemical Shift Calculations ◽  
1H Nmr Chemical Shift
Sign in / Sign up

Export Citation Format

Share Document