Browsing by Subject "DFT"
Now showing items 1-8 of 8
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(2014-04-01)Department: Chemical EngineeringThe ability to accurately predict mixture adsorption equilibrium is vital for future gas separation technologies. This research concentrates on the investigation and prediction of adsorption equilibrium of pure components ...
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(2018-10-30)Department: PhysicsOver the last few decades the capabilities of atomic-resolution imaging techniques such as Scanning-Transmission-Electron-Microscopy (STEM) have greatly increased. The data acquisition rate of modern of atomic-resolution ...
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(2007-09-17)Department: PhysicsThis project consisted of the implementation of time-dependent density functional theory (TDDFT) in an electronic-structure code and the application of this code to study the dynamics of atoms, molecules and solids in the ...
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(2018-01-02)Department: ChemistryAs a class of reagents, organocatalysts have served the enabling role for many high-value reactions. Innovations in organocatalysis, along with these new reactions, have improved our access to new developmental therapeutics ...
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(2016-07-22)Department: PhysicsSynthesis and single crystal growth methods for Li-containing chalogenides, specifically LiIn1-xGaxSe2, single crystals are discussed. This study elucidates the possibility of improving neutron detection by reducing the ...
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Physical Mechanisms Affecting Hot Carrier-Induced semi-ON State Degradation in Gallium Nitride HEMTs (2015-11-06)Department: Interdisciplinary Materials ScienceGallium Nitride or GaN-based high electron mobility transistors (HEMTs) is currently the most promising device technology in several key military and civilian applications due to excellent high-power as well as high-frequency ...
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(2015-12-02)Department: ChemistryUsing density functional theory (DFT) the interface of metal nanoparticles to cup-stacked carbon nanofibers were modelled and studied for binding interactions and characterization signatures for different crystal facets ...
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(Vanderbilt University. Department of Physics and Astronomy, 2013-04-22)Time Dependent Density Functional Theory is used to probe the structure of matter. Coulomb explosion of small hydrocarbons driven by strong laser pulses and electron holography of molecules are studied in a theoretical ...