Electronic transitions in the IR: Matrix isolation spectroscopy and electronic structure theory calculations on polyacenes and dibenzopolyacenes

2005 ◽  
Vol 7 (1) ◽  
pp. 109 ◽  
Author(s):  
Jennifer L. Weisman ◽  
Andrew Mattioda ◽  
Timothy J. Lee ◽  
Doug M. Hudgins ◽  
Lou J. Allamandola ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Matrix Isolation ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Electronic Transitions ◽  
Matrix Isolation Spectroscopy

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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