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

scholarly journals Water and small organic molecules as probes for geometric confinement in well-ordered mesoporous carbon materials

2014 ◽  
Vol 16 (20) ◽  
pp. 9327-9336 ◽  
Author(s):  
Yeping Xu ◽  
Tobias Watermann ◽  
Hans-Heinrich Limbach ◽  
Torsten Gutmann ◽  
Daniel Sebastiani ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Mesoporous Carbon ◽  
Organic Molecules ◽  
Carbon Materials ◽  
Ordered Mesoporous Carbon ◽  
Small Organic Molecules ◽  
Ordered Mesoporous ◽  
Geometric Confinement ◽  
Chemical Shift Calculations ◽  
Mesoporous Carbon Materials

Confinement effects on water, benzene and pyridine in mesoporous carbon materials were probed by 1H-MAS NMR and 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 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
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