Ground and Excited States of the [Fe(H2O)6]2+ and [Fe(H2O)6]3+ Clusters: Insight into the Electronic Structure of the [Fe(H2O)6]2+–[Fe(H2O)6]3+ Complex

2015 ◽  
Vol 11 (4) ◽  
pp. 1549-1563 ◽  
Author(s):  
Evangelos Miliordos ◽  
Sotiris S. Xantheas
Keyword(s):  
Electronic Structure ◽  
Excited States ◽  
Insight Into

scholarly journals New insight into the potential energy landscape and relaxation pathways of photoexcited aniline from CASSCF and XMCQDPT2 electronic structure calculations

2014 ◽  
Vol 16 (7) ◽  
pp. 3122-3133 ◽  
Author(s):  
Matthieu Sala ◽  
Oliver M. Kirkby ◽  
Stéphane Guérin ◽  
Helen H. Fielding
Keyword(s):  
Electronic Structure ◽  
Potential Energy ◽  
Excited States ◽  
Energy Landscape ◽  
Electronic Structure Calculations ◽  
Relaxation Dynamics ◽  
Potential Energy Landscape ◽  
Structure Calculations ◽  
Insight Into

New insight into the nonadiabatic relaxation dynamics of aniline following excitation to its first three singlet excited states, 11ππ*, 11π3s/πσ* and 21ππ*.

scholarly journals Indirect bandgap, optoelectronic properties, and photoelectrochemical characteristics of high-purity Ta3N5 photoelectrodes

2021 ◽  
Vol 9 (36) ◽  
pp. 20653-20663
Author(s):  
Johanna Eichhorn ◽  
Simon P. Lechner ◽  
Chang-Ming Jiang ◽  
Giulia Folchi Heunecke ◽  
Frans Munnik ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
High Purity ◽  
Optoelectronic Properties ◽  
Precise Control ◽  
Insight Into

The (opto)electronic properties of Ta3N5 photoelectrodes are often dominated by defects, but precise control of these defects provides new insight into the electronic structure, photocarrier transport, and photoelectrochemical function.

Electronic Structure of the Ground and Low-Lying Excited States of TiP

1996 ◽  
Vol 100 (33) ◽  
pp. 13971-13975 ◽  
Author(s):  
V.-A. Glezakou ◽  
Aristides Mavridis ◽  
James F. Harrison
Keyword(s):  
Electronic Structure ◽  
Excited States

Electronic structure of CO adsorbed on small Cu clusters: Theoretical study on excited states

1989 ◽  
Vol 39 (16) ◽  
pp. 11907-11913 ◽  
Author(s):  
Yuji Mochizuki ◽  
Kiyoshi Tanaka ◽  
Kimio Ohno ◽  
Hiroshi Tatewaki
Keyword(s):  
Electronic Structure ◽  
Excited States ◽  
Theoretical Study
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