Browsing Faculty of Arts and Sciences by Keyword "Chemistry, Physical"
Now showing items 1-20 of 38
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Ab Initio Molecular Vibrations Enable Reliable Exciton Dynamics Simulations
(2017-12-21)In 2007, Engel’s proposal of long-lived coherence in photosynthesis precipitated substantial efforts to understand the role of quantum effects in biology. While much progress has been made in the last decade, the timescale, ... -
Advanced Metallization Processes for Complex Structures in Microelectronics by Direct-Liquid-Evaporation Chemical Vapor Deposition
(2017-07-27)With the rapid advancement of semiconductor industry, fabrications of complex microelectronic devices are going beyond the conventional planar geometries into three-dimensionality (3D). Besides, since the emerging of ... -
Advanced Physical Techniques in Inorganic Chemistry: Probing Small Molecule Activation
(2016-05-16)Robust and efficient catalysts are necessary for realizing chemical energy storage as a solution for the intermittency associated with renewable energy sources. To aid in the development of such catalysts, physical methods ... -
Advances in Ab Initio Modeling of the Many-Body Effects of Dispersion Interactions in Functional Organic Materials
(2015-12-04)Accurate treatment of the long-range electron correlation energy, including dispersion interactions, is essential for describing the structure, dynamics, and function of a wide variety of systems. Among the most accurate ... -
Advances in Crystal Growth and Assembly for Imparting Novel Photonic Properties to Semiconductor Nanowires
(2015-08-17)Semiconductor nanowires comprise a versatile materials platform with which to characterize the properties of nanomaterials. The vast range of structural and compositional diversity of nanowires has also enabled their use ... -
Algorithms Bridging Quantum Computation and Chemistry
(2015-05-13)The design of new materials and chemicals derived entirely from computation has long been a goal of computational chemistry, and the governing equation whose solution would permit this dream is known. Unfortunately, the ... -
Atmospheric Pressure Chemical Vapor Deposition of Fluorine-Doped Tin Oxide and Tin-Germanium Oxide: Photovoltaic and Energy Storage Applications
(2018-05-11)This dissertation addresses renewable energy in two ways: energy storage technology that eases the integration of large-scale wind and solar power into the electric grid, and an earth- abundant solar cell layer intended ... -
Compressed Sensing for Chemistry
(2016-05-05)Many chemical applications, from spectroscopy to quantum chemistry, involve measuring or computing a large amount of data, and then compressing this data to retain the most chemically-relevant information. In contrast, ... -
Correlation of Catalytic Activity to Material Structure and Surface Composition for Sustainable Catalysis
(2018-05-11)This thesis investigates the relation between the catalytic activity and catalyst material to develop a predictive framework for the rational design of catalytic systems. More specifically, catalyst morphology, surface ... -
Crystal Growth on One-Dimensional Substrates: Plateau-Rayleigh Crystal Growth and Other Opportunities for Core/Shell Nanowire Synthesis
(2015-05-11)Nanowires hold significant promise for both fundamental studies and technological applications ranging from energy conversion to electronics to biological sensing. The detailed understanding of nanowire synthesis and the ... -
Designing Novel Semiconductor Nanowire Structures: Synthesis and Fabrication for Localized Photodetection and Sensing
(2015-05-06)Semiconductor nanowires display a wide range of structural and functional diversity, and as such provide a platform for nanomaterials research. At present, a number of nanowire structural motifs have been discovered and ... -
The Development of Novel Spectroscopic Tools to Probe Free Radical Chemistry in the Troposphere
(2016-05-17)The oxidizing capacity of the atmosphere regulates both the longwave and shortwave radiation budgets holding our planet in equilibrium. As planetary conditions continue to shi , insights into the oxidation pathways determining ... -
Development of Tin(II) Sulfide Solar Cells by Interface Engineering and Absorber Alloying
(2017-05-12)Tin(II) sulfide (SnS) is a promising candidate for alternative photovoltaic (PV) materials. Composed of cheap, non-toxic and earth-abundant elemental constituents, SnS has appropriate band gap and high absorption coefficient. ... -
Direct Liquid Evaporation Chemical Vapor Deposition(DLE-CVD) of Nickel, Manganese and Copper-Based Thin Films for Interconnects in Three-Dimensional Microelectronic Systems
(2016-05-19)Electrical interconnects are an intrinsic part of any electronic system. These interconnects have to perform reliably under a wide range of environmental conditions and survive stresses induced from thermal, mechanical, ... -
Donor-Acceptor Constructs for Optical Oxygen Sensing and Corroles: Photophysics, Electronic Structure, and Photochemistry
(2016-05-17)Metabolic tumor profiling illustrates the spatiotemporal distribution of key analytes to assess and quantify tumor growth, metabolism, and response to therapy. Since the tumor microenvironment is characterized by hypoxia, ... -
Drop-Based Microfluidics for Biological Applications
(2015-05-17)Drop-based microfluidic technology has been attracting great attention since the prevalence of soft-lithography techniques in poly-dimethylsiloxane (PDMS) microfluidic device fabrication a decade ago. The miniaturized ... -
Dynamics of protein evolution within complex biophysical constraints
(2017-03-03)Proteins evolve within complex biophysical constraints. Natural selection promotes the survival of the fittest organisms. Therefore, protein variants that decrease organismal fitness are likely to go extinct along with the ... -
The Electrocatalytic Evolution of Oxygen and Hydrogen by Cobalt and Nickel Compounds
(2015-05-21)In order to meet the ever-increasing demand for energy, a worldwide transition away from fossil fuels to renewable solar–fuels is required. However, the intermittency of local insolation mandates a cost-effective and ... -
Electronic Spectroscopy Outside of the Condon Approximation
(2017-09-07)Biological and artificial light-harvesting systems as well as ion-trap quantum computing all have physics which are highly dependent on electron-nuclear interactions, so it is important to be precise in how we treat these ... -
Exponentially More Precise Algorithms for Quantum Simulation of Quantum Chemistry
(2016-06-21)In quantum chemistry, the "electronic structure problem" refers to the process of numerically solving Schrodinger's equation for a given molecular system. These calculations rank among the most CPU-intensive computations ...