Accurate prediction of the optical rotation and NMR properties for highly flexible chiral natural products

2016 ◽  
Vol 18 (35) ◽  
pp. 24506-24510 ◽  
Author(s):  
Muhammad Ali Hashmi ◽  
Sarah K. Andreassend ◽  
Robert A. Keyzers ◽  
Matthias Lein
Keyword(s):  
Natural Products ◽  
Electronic Structure ◽  
Theoretical Prediction ◽  
Optical Rotation ◽  
Spectroscopic Properties ◽  
Accurate Prediction ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Nmr Properties

Despite advances in electronic structure theory the theoretical prediction of spectroscopic properties remains a computational challenge.

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

2014 ◽  
Vol 185 (3) ◽  
pp. 1074-1080 ◽  
Author(s):  
Upakarasamy Lourderaj ◽  
Rui Sun ◽  
Swapnil C. Kohale ◽  
George L. Barnes ◽  
Wibe A. de Jong ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Software Package ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Chemical Dynamics ◽  
Tight Coupling ◽  
Dynamics Simulations
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