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Articles 151 - 180 of 218
Full-Text Articles in Chemistry
Molecular Dynamics Simulations Of Small Systems To Improve Base Pairing Parameters Of The Amber-99 Force Field, Angelo Christopher Setaro
Molecular Dynamics Simulations Of Small Systems To Improve Base Pairing Parameters Of The Amber-99 Force Field, Angelo Christopher Setaro
Legacy Theses & Dissertations (2009 - 2024)
Simulations of biochemical systems are being increasingly used to further our understanding of those systems. In broad strokes, chemical simulations can be broken into two categories, those that are rooted in a quantum mechanical approach and those that are classically rooted. Molecular dynamics is one such classical method, which propagates motion of a chemical system via repeatedly solving Newton’s Laws of motion. This approach is less computationally intensive than the quantum mechanical methods and allows for the simulation of systems of tens of thousands of atoms, if not more.
Single-Source Precursors For The Low-Temperature Preparation Of Rechargeable Battery Electrode Materials, Zheng Wei
Legacy Theses & Dissertations (2009 - 2024)
Lithium ion batteries have revolutionized the portable electronics market and are being intensively pursued now for transportation and for stationary storage of renewable energies. As one of the most promising alternatives, sodium ion batteries are also being actively studied owing to the high abundance and low cost of sodium sources. Electrodes play a critical role in defining the overall performance of secondary batteries, while the morphologies of electrode materials greatly determine their properties. Different synthetic methods afford electrode materials with specific morphology. Compared to traditional electrode preparation techniques, the single-source precursor approach can produce materials at significantly lower temperatures, with …
Advanced Raman Spectroscopic Methods For Structural Characterization Of Amyloid Fibrils And Bionanotubes, Valentin Sereda
Advanced Raman Spectroscopic Methods For Structural Characterization Of Amyloid Fibrils And Bionanotubes, Valentin Sereda
Legacy Theses & Dissertations (2009 - 2024)
Amyloid aggregation is a specific form of protein misfolding and self-assembly related to several degenerative pathologies like Alzheimer's and Parkinson's diseases, type-II diabetes, etc. This association with deadly diseases has made amyloid fibrils the focus of intensive research for many decades. Most recently, a significant interest to protein fibrils was also due to the application of the remarkable self-assembling capabilities to form well-structured nano-biomaterials. Self-assembly of short peptide sequences into well-organized structures is another important strategy for bottom-up fabrications of nano-biomaterials. One of the most commonly used building blocks is diphenylalanine, a short dipeptide that has been identified as playing …
Two-Dimensional Chalcogenides : Material Synthesis And Nano-Device Applications, Robin Bay Jacobs-Gedrim
Two-Dimensional Chalcogenides : Material Synthesis And Nano-Device Applications, Robin Bay Jacobs-Gedrim
Legacy Theses & Dissertations (2009 - 2024)
Low-dimensional nanostructures exhibit distinct properties from their bulk counterparts. Here the synthesis of novel low-dimensional nanostructures is demonstrated using both top down and bottom up processes and their properties are investigated. Two-dimensional (2D) binary sesquichalcogenides are introduced as a viable material platform for phase change random access memory, photodetection, and the investigation of topological insulator surface states. An exponential relationship is observed between layer thickness and energy consumption during switching of 2D phase change devices, ultra-high responsivity in 2D photoresistors, and surface-rich conduction in 2D topological insulator nanoplates. Additionally, methods for the assessment of chemical purity, stoichiometry, and dimensions of …
Mixed Ligand Approach To Design Heterometallic Single-Source Precursors For Low-Temperature Preparation Of Oxide Materials, Craig Matthew Lieberman
Mixed Ligand Approach To Design Heterometallic Single-Source Precursors For Low-Temperature Preparation Of Oxide Materials, Craig Matthew Lieberman
Legacy Theses & Dissertations (2009 - 2024)
There is a considerable interest in the use of metal oxides for development of novel high-technological materials such as gas sensors, multiferroics, and electrocatalysts. In particular, the design of complex oxides, which incorporate more than one type of metal atom, is focused on enriching chemical and physical properties of the target materials and allowing for increased functionality. In order to replace the harsh conditions associated with traditional synthetic routes that often require high temperatures and/or pressures, new soft chemistry methods for the preparation of mixed-metal oxide materials have been developed. One of the most promising directions is the emergence of …
Monitoring Ligand-Induced Nucleic Acid Conformational Changes Using Ion Mobility Spectrometry-Mass Spectrometry, Bill Kenneth Redick
Monitoring Ligand-Induced Nucleic Acid Conformational Changes Using Ion Mobility Spectrometry-Mass Spectrometry, Bill Kenneth Redick
Legacy Theses & Dissertations (2009 - 2024)
Three-dimensional structures of biopolymers frequently dictate the biological role those molecules play. As such, investigation into structure of nucleic acids can provide important information pertaining to how those nucleic acids work. Many nucleic acid species, especially single-stranded RNA, fold into unique structures that allow them to function properly. Metals, and other cationic species, are often bound to the nucleic acid to make folding into the proper structure more favorable by neutralizing the negative charge on the nucleic acid imparted by the phosphate group. This investigation explores tertiary structure of nucleic acids that have been folded in the presence of ligands …
Modeling The Early, Aging-Related Changes In Human Recombinant Gammas-Crystallin In Vitro, Christiana Oluwaseun Salami
Modeling The Early, Aging-Related Changes In Human Recombinant Gammas-Crystallin In Vitro, Christiana Oluwaseun Salami
Legacy Theses & Dissertations (2009 - 2024)
Cataract is the leading cause of blindness in the world. Cataractous lenses scatter a significant part of the light entering the eye. Cataract can be of several types: Age-related cataract, secondary cataract, traumatic cataract, congenital cataract, and radiation cataract. Age-related cataract is the most common type of cataract. Several factors contribute to age-onset cataract; among them are the Post-Translational Modifications (PTMs) to the major lens proteins or crystallins, which constitute about 80-90% of the protein content of the lens. Predominant PTMs of the crystallins are oxidation, deamidation, phosphorylation, glycation, and disulfide crosslinking, which tend to increase as the lens ages.
First-Principles Study Of The Electric Field Effect On The Water-Adsorbed Rutile Titanium Dioxide Surface, Abraham L. Hmiel
First-Principles Study Of The Electric Field Effect On The Water-Adsorbed Rutile Titanium Dioxide Surface, Abraham L. Hmiel
Legacy Theses & Dissertations (2009 - 2024)
TiO2 is a semiconducting material that has been used extensively in many industrial applications, and recently has become a candidate for photocatalytic water splitting, fuel cell anode support materials, sensors, and other novel nanodevices. The interface of TiO2 with water, historically well-studied but still poorly understood, presents a ubiquitous environmental challenge towards the ultimate practical usefulness of these technologies. Ground-state density functional theory (DFT) calculations studying the characteristics of molecular adsorption on model surfaces have been studied for decades, showing constant improvement in the description of the energetics and electronic structure at interfaces. These simulations are invaluable in the …
Improving The Microbial Source Tracking Toolbox : Evaluating The Use Of Selective Enrichments And Artificial Sweeteners In A Multi-Tiered Approach, Stacey A. Helming
Improving The Microbial Source Tracking Toolbox : Evaluating The Use Of Selective Enrichments And Artificial Sweeteners In A Multi-Tiered Approach, Stacey A. Helming
Legacy Theses & Dissertations (2009 - 2024)
Microbial contamination of surface waters is a public health concern world-wide, with non-point source fecal input contributing to millions of cases of waterborne illness annually. Numerous techniques have been proposed to monitor for non-point source fecal contamination, but few studies have explored the correlation of multiple chemical and microbial fecal source tracking markers in ambient waters. Therefore, the purpose of these studies was to evaluate the use of multiple "ideal" markers of fecal contamination and improve upon any analytical techniques required to identify species-specific fecal contamination in surface waters. The use of selective enrichments to improve the sensitivity of end-point …
Spatial And Seasonal Variability Of Cloud Condensation Nuclei Number Concentrations Over The Extended North African Continent And The Mediterranean, Hesham Abdel-Monem Afify Hassan
Spatial And Seasonal Variability Of Cloud Condensation Nuclei Number Concentrations Over The Extended North African Continent And The Mediterranean, Hesham Abdel-Monem Afify Hassan
Legacy Theses & Dissertations (2009 - 2024)
The spatiotemporal variability of cloud condensation nuclei (CCN) number concentration is investigated over the extended domain of the North African continent and Mediterranean which is an essential step for better understanding of aerosol-cloud interactions and associated climate impacts over the region. The study is performed by analyzing the output for the period from 2004 to 2011 from the well-validated global chemistry and aerosol transport model GEOS-Chem-APM. The analysis shows that the dominant aerosol type for CCN number concentration is secondary particles all over the domain. Spatial analysis reveals the existence of four characteristic subdomains of variability: over the Mediterranean and …
Analysis Of Mass Fragmentation Patterns Using Dart-Ms And Gcms For Drugs Of Abuse, Teresa Anne O'Neill
Analysis Of Mass Fragmentation Patterns Using Dart-Ms And Gcms For Drugs Of Abuse, Teresa Anne O'Neill
Legacy Theses & Dissertations (2009 - 2024)
Drugs of abuse have been a major problem for law enforcement departments. The structures of the drugs, as well as the ever changing trends in abuse, make it difficult and time consuming to analyze using modern techniques such as GC-MS. DART-MS is a rapid technique that requires no pre-treatment or re-concentration to analyze a sample. Samples of amphetamines, cathinones and cannabinoids were analyzed using DART-MS and GC-MS in order to provide fragment patterns that would make it easier to identify an unknown drug. Using DART-MS, isomers can be differentiated as well as identified rapidly, which is an advantage over GC-MS. …
Raman Spectroscopy Of Blood Serum And Cerebrospinal Fluid And Multivariate Data Analysis For Alzheimer's Disease Diagnostics, Elena Ryzhikova
Raman Spectroscopy Of Blood Serum And Cerebrospinal Fluid And Multivariate Data Analysis For Alzheimer's Disease Diagnostics, Elena Ryzhikova
Legacy Theses & Dissertations (2009 - 2024)
The efficient and accurate diagnosis at the early stages of dementia is a key moment for effective treatment and productive research to find a new ways to combat the disease. It is especially true for Alzheimer's disease (AD) for which there is no effective cure, but several treatments are known to allow slowing down the degenerative processes. Alzheimer's disease (AD) displays only non-specific clinical symptoms of mental decline for decades after the initiation and is very challenging to differentiate even at the later stages when it becomes very aggressive. Despite the great need, current diagnostic tests are unable to diagnose …
Uncovering Organosulfur Natural Products In The "Shy-Plant" Mimosa Pudica Via Direct Analysis In Real Time Mass Spectrometry : Volatiles Emission From Touch Sensitive Roots, Max Jacob Maron
Legacy Theses & Dissertations (2009 - 2024)
Mimosa pudica L. (Mimosaceae) is a small shrub endemic to South America, now pantropically distributed. M. pudica displays the properties of seismonasty where the leaves fold and stems droop in response to both touch, as well as nyctinasty, a type of circadian rhythm. It was previously reported that the principal component of the odor that is produced when M. pudica is uprooted is caused by CS2 and COS, both of which were detected by GC-MS. The present study has found that the roots emit a foul odor in response to direct root stimulation. Further, neither CS2 nor COS were observed …
Novel Resist Systems For Euv Lithography : Ler, Chain-Scission, Nanoparticle And More, Brian Cardineau
Novel Resist Systems For Euv Lithography : Ler, Chain-Scission, Nanoparticle And More, Brian Cardineau
Legacy Theses & Dissertations (2009 - 2024)
Extreme Ultraviolet (EUV) lithography is currently the best option for replacing 193-nm lithography in future IC fabrication. For EUV to be successful, however, there are a number of challenges that must be overcome. Current resist designs struggle to meet the demands of future lithography nodes. We propose the best way to overcome these obstacles is through the design of novel resist systems.
From Whole-Cell To Compartment- And Class-Specific Analysis Of Rna Post-Transcriptional Modifications, Ryan Quinn
From Whole-Cell To Compartment- And Class-Specific Analysis Of Rna Post-Transcriptional Modifications, Ryan Quinn
Legacy Theses & Dissertations (2009 - 2024)
The genomic structure of the human immunodeficiency virus type 1 (HIV-1) has proven difficult to examine by traditional high-resolution techniques. Structural probing and in silico modeling have been turned to the task instead. Computer models are only as robust as the data used to create them. A number of techniques were explored in this investigation to expand the utility of in silico modeling as it relates to HIV-1: the study of nucleoside modifications, and the probing of in vivo conformations of the 5'-untranslated region (5'-UTR) by cross-linking and affinity capture.
Molecular Biochemical Study Of The Cataract-Associated Mutants In Human Gammad-Crystallin, Cindy Yeung
Molecular Biochemical Study Of The Cataract-Associated Mutants In Human Gammad-Crystallin, Cindy Yeung
Legacy Theses & Dissertations (2009 - 2024)
Cataract is a vision impairment disease that leads to light scattering and opacity of the eye lens. It is recognized as the most prevalent cause of blindness. Most cataracts occur due to aging, but those that occur in childhood or in young adults are typically of genetic origin. In the young (developing) eye, post–surgical complications such as glaucoma are common after cataract surgery. Hence there is a great need to develop non-surgical intervention strategies for the treatment of cataract. Here, two cataract-associated mutants of human γD-crystallin (HGD): i) Arg76 to Ser (R76S) and ii) a truncation mutation at Trp156 (W156X …
Multi-Electron Reduction Of Bowl-Shaped Polyaromatic Hydrocarbons : Structural Studies, Sarah N. Spisak
Multi-Electron Reduction Of Bowl-Shaped Polyaromatic Hydrocarbons : Structural Studies, Sarah N. Spisak
Legacy Theses & Dissertations (2009 - 2024)
We have focused our work on the structural characterization of multi-charged fullerene fragments, focusing on their aggregation patterns with different alkali metals, as well as geometrical deformations, resulting from charge acquisition and metal binding. We have contributed to this field and recently accomplished the first structural characterization of alkali metal salts of mono-, di-, tri-, and tetrareduced corannulene. This dissertation reveals the binding preferences of Group 1 metals towards the non-planar π-surface of corannulene bearing various negative charges.
Structure-Activity Relationship Of 2,3-Benzodiazepin-4-Ones As Noncompetitive Ampa Receptor Antagonists, Mohammad Shaban Qneibi
Structure-Activity Relationship Of 2,3-Benzodiazepin-4-Ones As Noncompetitive Ampa Receptor Antagonists, Mohammad Shaban Qneibi
Legacy Theses & Dissertations (2009 - 2024)
2,3-Benzodiazepin-4-one (BDZ-11) derivatives are a special group of 2,3-benzodiazepine compounds. These compounds have been previously synthesized as AMPA receptor inhibitors, and they are also potential drugs for the treatment of various neurological diseases involving excessive AMPA receptor activity. AMPA receptors are a subtype of glutamate ion channel proteins and are responsible for the majority of excitatory neurotransmission in the mammalian central nervous system. Specifically, they are critically involved in neuronal development and brain activities, including learning and memory. Overstimulation of AMPA receptors is associated with some neurological diseases such as ALS, stroke and Alzheimer's disease. Despite the fact that hundreds …
Raman Spectroscopy For The Identification Of Body Fluid Traces : Mixtures And Contaminations, Race And Gender Differentation, Aliaksandra Sikirzhytskaya
Raman Spectroscopy For The Identification Of Body Fluid Traces : Mixtures And Contaminations, Race And Gender Differentation, Aliaksandra Sikirzhytskaya
Legacy Theses & Dissertations (2009 - 2024)
Body fluid traces are an important type of forensic evidence, which play a significant role in the reconstruction of a violent crime and often help to identify a victim or suspect based on DNA analysis. Despite a great need, there is no a single method, which could identify multiple body fluids. In addition, majority of current methods are destructive for the evidence. For about eight years, our laboratory has been working on the development of a new nondestructive method for identification of body fluid traces based on Raman microspectroscopy combined with advanced statistics. High differentiation power of the method has …
The Effect Of Nanostructure On The Electrical Properties Of Metal Oxide Materials, Philip Zachary Rice
The Effect Of Nanostructure On The Electrical Properties Of Metal Oxide Materials, Philip Zachary Rice
Legacy Theses & Dissertations (2009 - 2024)
Resistive random access memory (ReRAM) is a potential replacement technology for Flash and other memory implementations. Advantages of ReRAM include increased scalability, low power operation, and compatibility with silicon semiconductor manufacturing. Most of the ReRAM devices described to date have utilized thin film based metal oxide dielectrics as a resistive switching matrix. The goal of this dissertation project has been to investigate the resistive switching behavior of nanoparticulate metal oxides and to develop methods to utilize these materials in ReRAM device fabrication. To this end, nanoparticles of TiO2 and HfO2 were synthesized under a variety of conditions resulting …
Vibrational Spectroscopic Analysis Of Gunshot Residue : A Novel Approach For Detection And Characterization, Justin J. Bueno
Vibrational Spectroscopic Analysis Of Gunshot Residue : A Novel Approach For Detection And Characterization, Justin J. Bueno
Legacy Theses & Dissertations (2009 - 2024)
Due to the increasing prevalence of firearm related crimes, there is a need for an all-encompassing analytical technique which can rapidly detect and analyze trace crime scene firearm evidence. There are several forms of ballistics and trace evidence associated with firearm offenses. Historically, the most neglected piece of evidence has ironically been the most prevalent. Each firearm discharge produces a so called gunshot residue (GSR) sample, expelling dust and particles numbering from hundreds to thousands throughout the shooting environment. The detection of GSR at a crime scene or on a suspect is critical for determining what actually happened during a …
Synthetic Approaches To Thiacorannulene, Rama Yaghi
Synthetic Approaches To Thiacorannulene, Rama Yaghi
Legacy Theses & Dissertations (2009 - 2024)
Thiacorannulene is an unknown, open geodesic heteropolyarene comprised of a central five-membered ring surrounded by four benzene rings and one thiophene ring. This heterobuckybowl is expected to have unique physical, chemical and biological properties. The curvature in thiacorannulene should provide two distinct surfaces, convex and concave, and should affect properties such as dipole moment, ionization potential, metal binding, etc. Having a thiophene ring embedded in its structure is expected to influence the reactivity of this compound. We sought to devise syntheses of the unknown heterobuckybowl based on earlier, optimized syntheses of buckybowls, heterobuckybowls, and heterocirculenes. Details of our attempted syntheses …
(S)-Trifluoroselenomethionine : A New Non-Natural Amino Acid With Enhanced Methioninase-Induced Cytotoxicity Toward Human Colon Cancer Cells, Stephene Nathele Lodge
(S)-Trifluoroselenomethionine : A New Non-Natural Amino Acid With Enhanced Methioninase-Induced Cytotoxicity Toward Human Colon Cancer Cells, Stephene Nathele Lodge
Legacy Theses & Dissertations (2009 - 2024)
Abstract
Assessment Of Human Exposure To Perchlorate And Perfluoroalkyl Substances In The United States : Biomonitoring And Environmental Monitoring Approaches, Qian Wu
Legacy Theses & Dissertations (2009 - 2024)
Perchlorate is an oxidant in solid fuels and explosives and is produced in large quantities worldwide. Perchlorate is a ubiquitous environmental contaminant and is present in water, food, indoor environment and humans. Human exposure to perchlorate is a concern due to its ability to disrupt the thyroid gland functions.
Raman Spectroscopic Analysis Of Body Fluids : Species Differentiation And The Effect Of Substrate Interference And Laser Power, Gregory Keith Mclaughlin
Raman Spectroscopic Analysis Of Body Fluids : Species Differentiation And The Effect Of Substrate Interference And Laser Power, Gregory Keith Mclaughlin
Legacy Theses & Dissertations (2009 - 2024)
Several recent discoveries demonstrate that Raman spectroscopy has a unique capability to characterize body fluid traces in a forensic capacity. This approach has thus garnered interest in the forensic community since 2008, when a proof of concept experiment established that blood, semen, vaginal fluid, sweat and saliva are easily differentiable through their Raman spectra. Several possible methods of identification have been described in the literature, one approach uses chemometrical models, and another applies recently formulated multidimensional Raman signatures. The analytical sampling method and the identification procedure provide several desirable traits for the field of forensic science. In particular, Raman spectroscopy …
Ultraviolet Resonance Raman Spectroscopy For Characterization Of Rna Structure And Thermodynamics, Joseph Dustin Handen
Ultraviolet Resonance Raman Spectroscopy For Characterization Of Rna Structure And Thermodynamics, Joseph Dustin Handen
Legacy Theses & Dissertations (2009 - 2024)
Raman spectroscopy is a technique well suited for the study of biological molecules such as proteins, peptides, or RNAs. By utilizing an ultraviolet resonance Raman (UVRR) instrument, we are afforded a tremendous increase in sensitivity because of resonance enhancement. Additionally, this technique does not require any labeling. Moreover, this technique is better suited for studying biological systems than infrared absorption due to reduced interference from water. In this study, we apply techniques we have developed for the study of protein and peptide fibrillation to a model RNA homodimer. We demonstrate that UVRR spectroscopy is uniquely suited to monitoring the free …
An Application Of Camx Process Analysis Tools : Exploring Process Contributions To Extreme Ozone, Nitrogen Oxides And Sulfur Dioxide, David-Anthony Murray
An Application Of Camx Process Analysis Tools : Exploring Process Contributions To Extreme Ozone, Nitrogen Oxides And Sulfur Dioxide, David-Anthony Murray
Legacy Theses & Dissertations (2009 - 2024)
The University at Albany Air Quality Forecasting Modeling System (AQFMS) is a state-of-the-art model that generates reliable daily and "day-ahead" air quality forecasts for the Northeastern United States. The three major categories of processes which dictate regional air quality are production from emission sources, horizontal and vertical transport driven by the prevailing meteorology, and chemical transformations. The Advanced Research WRF (ARW) produces meteorological fields. The Sparse Matrix Operator for Kernel Emissions (SMOKE) processes available emission inventories for air quality modeling. The Comprehensive Air Quality Model with extension (CAMx) handles both chemical processes and the integration of ARW-WRF and SMOKE in …
Short-Term Associations Between Pm2.5, Black Carbon, Delta-C, And Cardiovascular Diseases In A Large Developing Megacity, Daniel Malashock
Short-Term Associations Between Pm2.5, Black Carbon, Delta-C, And Cardiovascular Diseases In A Large Developing Megacity, Daniel Malashock
Legacy Theses & Dissertations (2009 - 2024)
Introduction: Association between ambient air pollution and cardiovascular disease (CVD) have been demonstrated by many epidemiological studies in developed countries, however few studies have been performed in developing countries of Asia.
Selection Of Chemically Modified Rna Aptamers Against The Glua2q Flop Ampa Receptor, Hyojung Seo
Selection Of Chemically Modified Rna Aptamers Against The Glua2q Flop Ampa Receptor, Hyojung Seo
Legacy Theses & Dissertations (2009 - 2024)
The á-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA) receptors play an important role in neurotransmission and synaptic plasticity in the central nervous system. Excessive activity of these receptors has been implicated in some neurodegenerative diseases, such as Parkinson's disease, ischemic stroke and amyotrophic lateral sclerosis (ALS). AMPA receptor inhibitors are therefore drug candidates for potential treatment of these neurological disorders and diseases. The objective of my MS thesis work is to develop a stable aptamer so that it can be tested and used in vivo where the aptamer must be exposed to ribonucleases. To do this, I prepared a library containing RNAs with 2'-Fluoro …
Trace Element Analysis Of Environmental And Clinical Materials Using Novel Instrumentation Based On X-Ray Fluorescence Spectrometry : New Capabilities For Public Health Laboratories, Kathryn G. Mcintosh
Trace Element Analysis Of Environmental And Clinical Materials Using Novel Instrumentation Based On X-Ray Fluorescence Spectrometry : New Capabilities For Public Health Laboratories, Kathryn G. Mcintosh
Legacy Theses & Dissertations (2009 - 2024)
X-ray fluorescence (XRF) spectrometry is a well-established analytical technique for determining the elemental content of many different materials. XRF has long been used for public health applications, particularly for identifying lead-based paint hazards. The primary advantage of XRF over other atomic spectrometric techniques is that it is nondestructive. In addition, little sample preparation is required, so results are obtained rapidly and at low cost. The principal aim of this study was to characterize the utility and reliability of current XRF instrumentation for use in the environmental health sciences. Interest in the use of XRF for detecting lead in children's toys …