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Some of the material in is restricted to members of the community. By logging in, you may be able to gain additional access to certain collections or items. If you have questions about access or logging in, please use the form on the Contact Page.
A key challenge for modern chemistry is the production of mesoscopic complexity and hierarchical order to ultimately bridge the gap between the molecular world and functional microdevices. As proof of concept, nature shows unambiguously...
The focus of this dissertation is to study the magnetic properties of several novel transition metal complexes, with particular emphasis on using SQUID magnetometry alongside electron paramagnetic resonance (EPR) and spectral simulations...
The highly interdisciplinary study of molecular magnetism spans a wide array of topics, ranging from spintronics and quantum computing to enzyme function and MRI contrast agents. At the core of all these fields is the study of materials...
Protein residue ionization often plays a vital role in protein function, such as enzyme catalysis and pH-dependent structural changes. Inadequate conformational and protonation state sampling in molecular dynamics (MD) simulations has...
Microwave chemistry has long been a subject of interest in both the organic and inorganic synthesis communities. Microwave heating has the potential to become a powerful force for green synthesis in industry as it uses much less power to...
Vortex waves are striking spatial-temporal patterns and observed in diverse systems, such as active galaxies, catalytic reactions, and even biological systems. In the heart, vortex patterns of electrical waves are linked to ventricular...
One of the primary contributors to protein structure and functioning in biological systems is the electrostatic environment experienced by the protein. This environment is caused by charged and polar chemical interactions, with the...
Manual Nuclear Magnetic Resonance (NMR) spectral analysis of proteins is a time intensive effort with methods often specific to each analysis. The method described in this thesis automates the resonance assignment of protein side chains...
This dissertation examines the origins of free carrier density in semiconductor nanocrystals and relates these findings to the observed localized surface plasmon resonances (LSPRs). The first chapter introduces some of the most relevant...
The Adeno-Associated Virus has moved to the forefront as a vector for human gene therapy. Vectors have been constructed with AAV to repair many genetic deficiencies such as cystic fibrosis and hemophilia and have demonstrated remarkable...
Advances in nonlinear optical spectroscopy have been employed to investigate interactions between nanostructures and electromagnetic energy. These efforts are directed toward the larger goal of optimizing the structure of photonic...
Simulation is valuable since it can provide a link between theory and experiment. Whereas, com- puter modeling is based on theory and is limited to simple models, we can explore many physical properties in a parallel way to experiment....
The development and experimental validation of a mathematical model for nanoparticle–based surface energy transfer (SET) between gold nanoparticles and fluorescent dye labels, has enabled biophysical studies of nucleic acid structure and...
The dynamic self-organization of lipids in biological systems is a highly regulated process that enables the compartmentalization of living systems at microscopic and nanoscopic levels. Exploiting the self-organization and innate...
Photon upconversion (UC) is a unique process that has garnered increased interest in the past decade as a way to harness lower energy photons and convert them to higher energy for use in a host of applications. In molecular UC, a...
Proteins are responsible for the regulation and activation of many vital cellular functions, which is achieved through structural changes of individual proteins and protein-target interactions. A proposed mechanism for the binding of...
This dissertation presents a survey of ab initio models developed based on the merger of multireference (MR) methods and density functional theory (DFT) in order to provide an accurate and efficient description of electron correlation...
Interfacing inorganic nanoparticles with biological systems to develop a variety of novel imaging, sensing and diagnostic tools has generated great interest and much activity over the past two decades. However, the effectiveness of this...
Familial hypertrophic cardiomyopathy (FHC) is the leading cause of sudden cardiac death in both preadolescents and adolescents. The hallmark of the disorder is myocardial hypertrophy of the left ventricle, which results in an obstruction...
Found throughout nature, science, industry, and medicine, conjugated dienes and trienes are ubiquitous. While their behavior changes upon substitution, they are all built from the same fundamental units of either 1, 3-butadiene or the 1, 3...
This dissertation presents structure-specific descriptions of optical properties and electronic energy relaxation dynamics of structure precise monolayer-protected gold clusters (MPCs) and narrow size distributed semiconductor...
Semiconductor nanostructures have shown great potential for detecting and measuring chemical and biological interactions. The advantage of the electrically based schemes is real-time, label-free detection, which had been absent from...
This dissertation is focused on the study of a series of paramagnetic materials from molecular to nanoscale with increasing number of transition metal ions. We have successfully used techniques like SQUID magnetometry, high frequency...
Development and Application of the Variational Two-Electron Reduced Density Matrix Complete Active Space Self-Consistent Field Method to Address the Electron Correlation Problem in Quantum Chemistry
The goal of this dissertation is to describe a series of developments and applications of the variational two-electron reduced density matrix (v2RDM-) complete active space self-consistent field (CASSCF) method to the electron...
Distinguishing Förster resonance energy transfer and solvent-mediated charge-transfer relaxation dynamics in a zinc(II) indicator: a femtosecond time-resolved transient absorption spectroscopic study
A bifluorophoric molecule (1) capable of intramolecular Förster Resonance Energy Transfer (FRET) is reported. The emission intensity of the FRET acceptor in 1 depends on the molar absorptivity of the donor, which is a function of zinc(II...
The dependence of frame rate on fluorescence correlation studies of "on" events in CdSe nanoparticles is investigated. Average Pearson's correlation coefficient (r) values decrease at a greater rate for particles imaged at a frame rate...
Molecular photophysics and metal coordination chemistry are the two fundamental pillars that support the development of fluorescent cation indicators. In this article, we describe how Zn(II)-coordination alters various ligand-centered...
The RNA splicing and processing endonuclease from Nanoarchaeum equitans (NEQ) belongs to the recently identified (ab)2 family of splicing endonucleases that require two different subunits for splicing activity. N. Equitans splicing...
In aqueous solution, solute conformational transitions are governed by intimate interplays of the fluctuations of solute–solute, solute–water, and water–water interactions. To more effectively sample conformational transitions in aqueous...
Three-dimensional reaction-diffusion systems are able to produce scroll waves which rotate around a curve called the filament. A scroll ring is formed when the filament is a closed curve. In isotropic systems where reactants have equal...
Owing to the onset of applications of technological devices in our everyday life, lanthanide elements are becoming continuously important. Traditionally known as rare earth metals, lanthanides (Ln) are categorized as critical materials...
Contained is work conducted for the purposes of creating a single molecule white-light emitter. The efforts include the synthesis and characterization of a number of multistate fluorophores that can either undergo an Excited-State...
Developing functional inorganic nanocrystals for biomedical uses, such as cellular labeling, bio-imaging and optical sensing, has attracted great momentum and many activities in both academia and industry over the past two decades. Many...
Single molecule magnets (SMMs) posses multi-level energy structures with properties that make them attractive candidates for implementation into quantum information technologies. However there are some major hurdles that need to be...
The M2 proton channel from Influenza A is an established drug target, with multiple functions during the viral lifecycle. Amino acid mutations, in the residues lining the channel pore, have rendered M2 resistant to previously licensed...
Protein molecules, sometimes referred to as the molecules of life, are the drivers of virtually every biological function. In this dissertation, we describe a series of computational studies to dissect the mystery of complex protein...
Solid-state nuclear magnetic resonance (SSNMR) is a powerful tool for the study of chemical structure and dynamics. The interactions that manifest in NMR spectra are anisotropic (i.e., orientation dependent) in origin, often resulting in...
Monoclonal antibody (mAb) A20 is the best characterized AAV2 neutralizing mAb [18, 116, 165]. Large quantities of the mAb A20 were obtained from hybridomas cell culture, and A20 Fab fragments were produced and purified by standard...
The field of plasmonics as a whole is gathering widespread interest due to their wide range of applications and new technology advancements because of their enhancement of light-matter interactions. Although scientists have largely used...
In this dissertation, we address some of the needs faced in the development of modern ab initio quantum chemical methods to compute high-accuracy ground and excited electronic states. Chapters 1 and 2 should be seen as introductory...
This dissertation explores the time-dependent equation-of-motion coupled-cluster (TD-EOM-CC)framework for the accurate calculation of the excited electronic states within molecules, with a focus on lowering the computational cost of the...
This dissertation is composed into two primary portions defined by the material types investigated. The first part is concerned with the magneto- and thermo-optical properties of trivalent lanthanide-doped metal-oxides using europium as...
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