13C Chemical Shifts of Propane Molecules Encaged in Structure II Clathrate Hydrate

2011 ◽  
Vol 115 (5) ◽  
pp. 643-647 ◽  
Author(s):  
Masato Kida ◽  
Akira Hori ◽  
Hirotoshi Sakagami ◽  
Satoshi Takeya ◽  
Yasushi Kamata ◽  
...  
Keyword(s):  
Chemical Shifts ◽  
Clathrate Hydrate ◽  
13C Chemical Shifts ◽  
Structure Ii Clathrate Hydrate

scholarly journals Real-time prediction of 1H and 13C chemical shifts with DFT accuracy using a 3D graph neural network

2021 ◽  
Author(s):  
Yanfei Guan ◽  
S. V. Shree Sowndarya ◽  
Liliana C. Gallegos ◽  
Peter C. St. John ◽  
Robert S. Paton
Keyword(s):  
Neural Network ◽  
Real Time ◽  
Quantum Chemical ◽  
Organic Molecules ◽  
Chemical Shifts ◽  
13C Chemical Shifts ◽  
Time Prediction ◽  
Nmr Data ◽  
Proton Chemical Shifts

From quantum chemical and experimental NMR data, a 3D graph neural network, CASCADE, has been developed to predict carbon and proton chemical shifts. Stereoisomers and conformers of organic molecules can be correctly distinguished.

Correlation between 13C chemical shifts and the halogen bonding environment in a series of solid para-diiodotetrafluorobenzene complexes

CrystEngComm ◽  
2013 ◽  
Vol 15 (16) ◽  
pp. 3168 ◽  
Author(s):  
Jasmine Viger-Gravel ◽  
Sophie Leclerc ◽  
Ilia Korobkov ◽  
David L. Bryce
Keyword(s):  
Chemical Shifts ◽  
Halogen Bonding ◽  
13C Chemical Shifts
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