Connection between Simple Models and Quantum Chemical Models for Electron-Transfer Tunneling Matrix Element Calculations:  A Dyson's Equations-Based Approach

1996 ◽  
Vol 100 (28) ◽  
pp. 11573-11580 ◽  
Author(s):  
Ilya A. Balabin ◽  
José Nelson Onuchic
Keyword(s):  
Electron Transfer ◽  
Matrix Element ◽  
Quantum Chemical ◽  
Chemical Models ◽  
Tunneling Matrix Element ◽  
Quantum Chemical Models ◽  
Simple Models

Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules

2015 ◽  
Vol 115 (12) ◽  
pp. 5643-5677 ◽  
Author(s):  
Krishnan Raghavachari ◽  
Arjun Saha
Keyword(s):  
Quantum Chemical ◽  
Large Molecules ◽  
Chemical Models ◽  
Quantum Chemical Models

Rotating full- and reduced-dimensional quantum chemical models of molecules

2011 ◽  
Vol 134 (7) ◽  
pp. 074105 ◽  
Author(s):  
Csaba Fábri ◽  
Edit Mátyus ◽  
Attila G. Császár
Keyword(s):  
Quantum Chemical ◽  
Chemical Models ◽  
Quantum Chemical Models
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