The structure, energetics, and nature of the chemical bonding of phenylthiol adsorbed on the Au(111) surface: Implications for density-functional calculations of molecular-electronic conduction

2005 ◽  
Vol 122 (9) ◽  
pp. 094708 ◽  
Author(s):  
Ante Bilić ◽  
Jeffrey R. Reimers ◽  
Noel S. Hush
Keyword(s):  
Chemical Bonding ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Electronic Conduction ◽  
Molecular Electronic

The Green's Function Density Functional Tight-Binding (gDFTB) Method for Molecular Electronic Conduction†

2007 ◽  
Vol 111 (26) ◽  
pp. 5692-5702 ◽  
Author(s):  
Jeffrey R. Reimers ◽  
Gemma C. Solomon ◽  
Alessio Gagliardi ◽  
Ante Bilić ◽  
Noel S. Hush ◽  
...  
Keyword(s):  
Green’S Function ◽  
Green's Function ◽  
Density Functional ◽  
Tight Binding ◽  
Electronic Conduction ◽  
Molecular Electronic ◽  
Function Density

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

2011 ◽  
Vol 2 (2) ◽  
pp. 139-141
Author(s):  
Vinita Prajapati ◽  
◽  
P.L.Verma P.L.Verma ◽  
Dhirendra Prajapati ◽  
B.K.Gupta B.K.Gupta
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional Calculations ◽  
Density Functional
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