Browsing Science (Faculty of) by Subject "DFT"
Now showing items 1-6 of 6
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Computational and Experimental Investigation Towards a Stable Lithium Metal Anode
(University of Waterloo, 2016-10-05)Lithium metal is the ‘Holy Grail’ negative electrode of rechargeable batteries as it has the highest theoretical specific capacity and lowest electrochemical potential among all candidates. Next generation high capacity, ... -
Development of Cobalt-Doped Nickel Hydroxide Sol-Gel Catalysts for Enhanced Electro-Oxidation of Urea
(University of Waterloo, 2021-05-14)Electrochemical oxidation of urea provides an approach to prevent excess urea emissions into the environment while generating value by capturing chemical energy from waste. Unfortunately, the source of high catalytic ... -
Integration of non-traditional stable isotopes and synchrotron measurements
(University of Waterloo, 2022-08-31)Selenium is well named after the moon, because statements about this element must often be qualified, making it feel ever changing; for instance, Se is a nutrient, but an excess of 400 µg per day is toxic for humans. High ... -
Investigating Anion-Quadrupole Interactions of Phenylalanine and Fluorinated Phenylalanine Derivatives Using Density Functional Theory and Infrared Multiple Photon Dissociation Spectroscopy
(University of Waterloo, 2014-08-19)Electronic structure calculations have been used to provide a new model for the quadrupole moments of bare and fluorinated phenylalanine. Calculations of the quadrupole moments were performed at the B3LYP/6-311++G(d,p) ... -
Investigation of Crystal Structures and Ultra-Low Thermal Conductivities in Novel Group 14 and 15 Chalcogenides
(University of Waterloo, 2023-12-04)The crystal structures and physical properties of several new group 14 and 15 chalcogenides are discussed in this thesis. The thesis discusses the chalcoantimonates TlLa2Sb3Se9 and La12+zSb9-ySe38-z (simplified as La12Sb9Se38). ... -
Mass-Selected Infrared Multiple-Photon Dissociation as a Structural Probe of Gaseous Ion-Molecule Complexes
(University of Waterloo, 2009-08-31)Mass-selected infrared multiple photon spectroscopy (IRMPD), Fourier transform ion cyclotron resonance (FT-ICR) kinetic experiments, RRKM and electronic structure calculations have been performed in order to propose a ...