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First Principles Study Of Properties Of The Oxidized Cu(100) And Cu(110)
(Physics, 2013-07-22)
Copper based catalysts are of importance to a number of industrial processes including the synthesis of methanol, the reduction and decomposition of nitrogen oxides, and treatment of waste water. In copper catalysis surface ...
Spin Coupling By Conduction Electrons Explored By Double Time Green's Functions
(Physics, 2013-03-20)
The impurities containing unfilled d or f shells may have localized magnetic moments in nonmagnetic metals, semiconductors, and superconductors under certain conditions. These localized moments interact with each other ...
The Electronic Properties Of Noble Metal Doped Silicon Nanocrystals Using Hybrid Density Functional Theory
(Physics, 2013-07-22)
One of the most challenging issues in semiconductor physics is to engineer band structures for a particular device. Contemporary photovoltaic (PV) and photoelectrochemical (PEC) devices rely on defect energy levels and ...
Predicting A New Quaternary Photocatalyst Suitable For PEC Process To Produce Hydrogen And Determnation of Its Structural, Electronics, And Optical Properties Using Density Functional Theory
(Physics, 2013-07-22)
Our present work represents a comprehensive theoretical and computational research in quest for predicting new photocatalysts suitable for photoelectrochemical process (PEC) to produce hydrogen by splitting water. We predict ...
Nanoscintillators For Radiation Detection
(Physics, 2013-07-22)
In the search for faster, more effective methods for detection of and protection against radiological weapons, advances in materials for radiation detection are a critical component of any successful strategy. This work ...
Atomic Adsorptions On Actinide Surfaces: Pathways To Nuclear Energy
(Physics, 2013-03-20)
The generalized gradient approximation (GGA) to density functional theory (DFT) and hybrid density functional theory have been used to compute the layer-by-layer properties of γ-uranium (γ-U) in the (100) symmetry. Guided ...