Electronic structure of tris(pyrazolyl)hydroborato [Tp] gallium complexes: density functional studies of monovalent Ga[Tp], terminal chalcogen complexes, Ga[Tp]E (E = O, S, Se or Te) and a GaI3 adduct, Ga2[Tp]I3

1999 ◽  
pp. 4087-4092 ◽  
Author(s):  
Jennifer C. Green ◽  
James L. Suter
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Functional Studies ◽  
Gallium Complexes

Local density functional studies of electronic structure of Be135

1995 ◽  
Vol 103 (7) ◽  
pp. 2555-2560 ◽  
Author(s):  
Shaoping Tang ◽  
A. J. Freeman ◽  
R. B. Ross ◽  
C. W. Kern
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Local Density ◽  
Functional Studies ◽  
Local Density Functional

Spectroscopic and Density Functional Studies of the Red Copper Site in Nitrosocyanin:  Role of the Protein in Determining Active Site Geometric and Electronic Structure

2005 ◽  
Vol 127 (10) ◽  
pp. 3531-3544 ◽  
Author(s):  
Lipika Basumallick ◽  
Ritimukta Sarangi ◽  
Serena DeBeer George ◽  
Brad Elmore ◽  
Alan B. Hooper ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Active Site ◽  
Density Functional ◽  
Functional Studies ◽  
Copper Site

scholarly journals Density-functional studies of the electronic structure of the perovskite oxides: La1−xCaxMnO3

1996 ◽  
Vol 79 (8) ◽  
pp. 4555 ◽  
Author(s):  
S. Satpathy ◽  
Zoran S. Popović ◽  
Filip R. Vukajlović
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Perovskite Oxides ◽  
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Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

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