ChemInform Abstract: THEORETICAL STUDIES ON THE GEOMETRIC AND ELECTRONIC STRUCTURE OF SUBSTITUTED THIOCYANATE ISOMERS. PART 1. NONEMPIRICAL AND MNDO RESULTS FOR SOME THIOCYANATES

1982 ◽  
Vol 13 (16) ◽  
Author(s):  
V. BARONE ◽  
P. CRISTINZIANO ◽  
F. LELJ ◽  
N. RUSSO
Keyword(s):  
Electronic Structure ◽  
Theoretical Studies

Theoretical Studies of the Electronic Structure of Compounds of the Actinide Elements

2007 ◽  
pp. 1893-2012 ◽  
Author(s):  
Nikolas Kaltsoyannis ◽  
P. Jeffrey Hay ◽  
Jun Li ◽  
Jean-Philippe Blaudeau ◽  
Bruce E. Bursten
Keyword(s):  
Electronic Structure ◽  
Theoretical Studies ◽  
Actinide Elements

Charge - Ordered Manganeese Oxide Studied By Ω - Filter - Angular Resolved EELS

2001 ◽  
Vol 7 (S2) ◽  
pp. 1146-1147
Author(s):  
Y. Murooka ◽  
N. Tanaka ◽  
M. Hibino ◽  
K. Tsuda ◽  
M. Tanaka
Keyword(s):  
Electronic Structure ◽  
Colossal Magnetoresistance ◽  
Manganese Oxides ◽  
Charge Ordering ◽  
Nanometer Scale ◽  
Theoretical Studies ◽  
Optical Responses ◽  
Column Type ◽  
Valence Electrons ◽  
Electron Energy Loss

Despite of the intensive studies, Colossal Magnetoresistance (CMR) phenomena occurring in manganese oxides is still not fully understood. Theoretical studies based on an ordered crystal phase such as the charge-ordering (CO) phase have shown some successes in reproducing experimental evidences. Recently it was, however, shown that such a CO phase included giant clusters which were as large as 100 nm. This indicates the importance of the nanometer-scale information about the electronic structure to understand the CO. La0.5Sr1.5MnO4 is one of the oxides under intense investigations. in the CO phase, the eg valence electrons were found to be ordered at Mn sites. The optical responses of the CO clusters, however, has not been studied. in this study we have attempted to obtain such information from CO clusters in La0.5Sr1.5MnO4 by angular-resolved electron-energy-loss-spectroscopy (EELS) using an in-column type Ω-spectrometer.

The electronic structure of a diarsaallene –AsCAs– and a phosphaarsaallene –PCAs–: UV photoelectron spectroscopy and theoretical studies

2004 ◽  
Vol 690 (1-3) ◽  
pp. 53-61 ◽  
Author(s):  
Karinne Miqueu ◽  
Jean-Marc Sotiropoulos ◽  
Patrick Baylère ◽  
Sylvie Joantéguy ◽  
Geneviève Pfister-Guillouzo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Photoelectron Spectroscopy ◽  
Theoretical Studies ◽  
Uv Photoelectron Spectroscopy

Intrinsic Defects in GaAs - the Case of El2

1987 ◽  
Vol 104 ◽  
Author(s):  
H. J. Von Bardeleben ◽  
D. Stievemard
Keyword(s):  
Electronic Structure ◽  
Stable Configuration ◽  
Theoretical Studies ◽  
Absorption Bands ◽  
Teller Distortion ◽  
Jahn Teller ◽  
The Stability ◽  
Additional Support ◽  
Jahn Teller Distortion ◽  
Experimental And Theoretical Studies

ABSTRACTThe arsenic antisite-arsenic interstitial pair model for the stable configuration of the EL2 defect in GaAs has stimulated new experimental and theoretical studies, the results of which lead to additional support for this model. Recent theoretical studies, taking into account the effect of a Jahn Teller distortion of the T2 Asi levels have given an insight into the stability and the electronic structure of the defect pair. Further, ODENDOR studies have directly confirmed this model and allowed one to specify the lattice location and the charge state of the Asi ion. The pair structure of this defect implies a reconsideration of the charge states of the EL2 defect, as well as the origin of the optical absorption bands for which transitions on the Asi ion and intracenter bands have also to be considered. The model leads further to a description of the metastable configuration : an arsenic molecule at the gallium vacancy site, the electronic structure of which is calculated. The vacancy related defects, known from electron irradiation studies, are not detected in LEC grown GaAs as native defects.

Theoretical Studies on Docking Dynamics and Electronic Structure in Metalloprotein Complexes

2007 ◽  
Author(s):  
Ayumu Sugiyama ◽  
Keigo Nishikawa ◽  
Tetsunori Yamamoto ◽  
Acep Purqon ◽  
Kiyoshi Nishikawa ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Theoretical Studies
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