scholarly journals A benchmark test suite for proton transfer energies and its use to test electronic structure model chemistries

2012 ◽  
Vol 400 ◽  
pp. 8-12 ◽  
Author(s):  
Santhanamoorthi Nachimuthu ◽  
Jiali Gao ◽  
Donald G. Truhlar
Keyword(s):  
Electronic Structure ◽  
Proton Transfer ◽  
Test Suite ◽  
Structure Model ◽  
Benchmark Test

Electronic Structure and Magnetic Circular Dichroism Studies of Proton Transfer by Histidine

1992 ◽  
pp. 303-316
Author(s):  
Nancy R. Zhang ◽  
Sharon R. Cutler ◽  
John A. Kroll ◽  
Loyde F. Jones ◽  
Donald D. Shillady
Keyword(s):  
Electronic Structure ◽  
Circular Dichroism ◽  
Proton Transfer ◽  
Magnetic Circular Dichroism ◽  
Circular Dichroïsm

Luminescent Amorphous Silicon Layers

1997 ◽  
Vol 486 ◽  
Author(s):  
G. Allan ◽  
C. Delerue ◽  
M. Lannoo
Keyword(s):  
Electronic Structure ◽  
Amorphous Silicon ◽  
Radiative Recombination ◽  
Crystalline Silicon ◽  
Tight Binding ◽  
Blue Shift ◽  
Localized States ◽  
Structure Model ◽  
Radiative Recombination Rate ◽  
Tight Binding Approximation

AbstractThe electronic structure of amorphous silicon layers has been calculated within the empirical tight binding approximation using the Wooten-Winer-Weaire atomic structure model. We predict an important blue shift due to the confinement for layer thickness below 3 nm and we compare with crystalline silicon layers. The radiative recombination rate is enhanced by the disorder and the confinement but remains quite small. The comparison of our results with experimental results shows that the density of defects and localized states in the studied samples must be quite small.

Electronic Structure and Proton Transfer in Ground-State Hexafluoroacetylacetone

2010 ◽  
Vol 114 (24) ◽  
pp. 6630-6640 ◽  
Author(s):  
Chandrima Chatterjee ◽  
Christopher D. Incarvito ◽  
Lori A. Burns ◽  
Patrick H. Vaccaro
Keyword(s):  
Electronic Structure ◽  
Proton Transfer ◽  
Ground State
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