Browsing Chemistry by Title
Now showing items 257-276 of 463
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Manganese(II) in Semiconductor Nanocrystals
(2014-04-30)The following chapters describe the state of II-VI semiconductor nanocrystal preparation. Introduction of transition metal dopants gave rise to new materials and provided an insight into both physical and chemical properties ... -
Measurement of Dissolved Oxygen in Highly Restricted (PIcoliter) Volumes Utilizing Thin Film Luminescent Sensors
(2013-07-25)Researchers at the Microscale Life Sciences Center undertook an ambitious project to examine the metabolic and genomic processes in single mammalian cells related to esophageal adenocarcinomas in Barrett's Esophagus patients. ... -
Mechanisms for Scaffold-Mediated Regulation of Kinase Activity in the Wnt Signaling Pathway
Cellular signaling is a complex process involving numerous pathways. Many of these pathways are connected through shared proteins, creating branch points that may result in crosstalk between pathways. It is not fully ... -
Mechanistic analysis of scaffold contributions to specificity and insulation in Wnt signaling
Glycogen Synthase Kinase 3β (GSK3β) plays a pivotal role in a large number of signaling pathways. To avoid cross-pathway interference, signaling pathways that rely on GSK3β must have regulatory features that allow signals ... -
Mechanistic studies of the oxidations of hydrocarbons by manganese and ruthenium transition metal complexes
(2002)The oxidation of hydrocarbon C-H and O-H bonds can occur by a variety of mechanisms. These include stepwise processes such as initial electron or proton transfer, or concerted mechanisms such as hydride transfer or ... -
Metabolomics and the Development of Nontarget Discovery Analysis Methods for Two-dimensional Gas Chromatography Time-of-Flight Mass Spectrometry
(2013-07-25)Two-dimensional gas chromatography coupled with time-of-flight mass spectrometry (GC × GC - TOFMS) is a highly capable instrumental platform that produces complex and information-rich multi-dimensional chemical data. The ... -
Metal / Organic and Metal / Inorganic Interfaces: Interfacial Bond Energies, Structure and Energy-Level Alignment
(2014-04-30)Metals deposited on surfaces play an important role in many applications, such as heterogeneous catalysts, fuel cells, photovoltaics, microelectronics and coatings. Further insight into the energetics and structure of ... -
Metal and Gas Adsorption on High-surface-area Catalyst Support Materials: Energetics by Calorimetry and Adsorbate Structure
Along with the increase in the world population and global economy, the world primary energy consumption is also growing year by year, which in turn has brought about energy shortage and global warming. Developing renewable ... -
Metal-free Methods Utilizing Single-electron Oxidations
Redox transformations are critically important steps in organic syntheses; however, they often require stoichiometric reagents or metal catalysts. Growing interest in “greener” alternatives to traditional processes motivated ... -
Metal-Free Photoredox-Mediated Ring Opening Metathesis Polymerization
Metal-free, photoredox-mediated ring-opening metathesis polymerization (MF-ROMP) is a novel approach to the synthesis of ROMP polymers. Whereas traditional, metal-mediated ROMP uses well-defined transition metal-alkylidene ... -
Method Development for Qualitative and Quantitative Study in Mass Spectrometry
(2014-04-30)Mass spectrometry has become the method of choice for lots of areas in recent years including protein study and clinical research. In this thesis, work from three projects covering three very different domains in the big ... -
Methodologies to Solve the Vibrational Schrödinger Equation
The solution of the vibrational Schrödinger equation is of fundamental importance in the interpretation of infrared spectra and the information about the fundamental physics encodedtherein. Unfortunately, due to the high ... -
Methods for calculating rates of transitions with application to catalysis and crystal growth
(2001)An important problem in theoretical chemistry is the calculation of reaction rates. This is challenging because most interesting chemical reactions occur much slower than the vibrational period of atoms. Even though it is ... -
Methods for calculating the free energy of atomic clusters
(2000)We have extended the finite-time variational method for calculating free energy differences, DeltaA, to atomic clusters. The main obstacle in calculating DeltaA for finite systems is finding a suitable reference state. We ... -
microRNAs and metabolites in naïve to primed human embryonic stem cell transition
This dissertation research is focused on the small molecules of the cell: metabolites and miRNAs. The purpose is to gain a deeper understanding of how they control the cell by investigating the role of secondary structure ... -
Modeling Ab Initio Quantum Dynamics in Complex Systems through Multi-Scale Embedding
Quantum dynamics underpin almost all methods that chemists have to interrogate molecules - spectroscopy is inherently time-dependent, and reactions occur with nuclear motion. At the same time, the environment surrounding ... -
Modeling core excitations and preserving spin symmetry in molecular systems
This dissertation details work in two general areas: the modeling of X-ray absorption spectroscopy (XAS) and the spin symmetry in molecular simulations. The first chapter introduces electronic structure theory (EST) ... -
Modeling Nanomaterials with Efficient and Accurate Electronic Structure Methods
Electronic structure methods are one of the most powerful tools in the computational toolbox to provide an atomistic understanding of molecules and materials. Among all electronic structure methods, Density functional ... -
Modeling the diffraction-limited images of interacting emitters and plasmonic nanoantennas
The combination of optical microscopy and nanoscale antennas has great potential, but numerous complexities must first be understood. In this dissertation I use simple mathematical models of plasmonic nanoantennas interacting ... -
Modeling the Energetic Landscape of Transition Metal Complexes via Electronic Structure Theory and Chemically-Informed Artificial Intelligence Methodologies
Methods used to computationally study the electronic structures of complex chemical systems are ever-evolving to address the desire for increased accuracy and reduced computational cost. Modern advancements have given rise ...