Open Access. Powered by Scholars. Published by Universities.®
- Institution
-
- University of Nebraska - Lincoln (12)
- Chapman University (4)
- City University of New York (CUNY) (3)
- Florida International University (2)
- Selected Works (2)
-
- The University of Southern Mississippi (2)
- University of Alabama in Huntsville (2)
- University of Arkansas, Fayetteville (2)
- University of Dayton (2)
- University of Tennessee, Knoxville (2)
- Utah State University (2)
- Virginia Commonwealth University (2)
- Air Force Institute of Technology (1)
- Ateneo de Manila University (1)
- Bowdoin College (1)
- California Polytechnic State University, San Luis Obispo (1)
- Dominican University of California (1)
- East Tennessee State University (1)
- Georgia State University (1)
- James Madison University (1)
- Parkland College (1)
- Seattle Pacific University (1)
- Seton Hall University (1)
- Southern Illinois University Edwardsville (1)
- The University of Akron (1)
- University at Albany, State University of New York (1)
- University of Kentucky (1)
- University of Louisville (1)
- University of Massachusetts Amherst (1)
- Washington University in St. Louis (1)
- Keyword
-
- Chemistry (3)
- ACS (2)
- Chem 481 (2)
- Curriculum (2)
- Data management. syllabus (2)
-
- Lit&sem (2)
- Molecular Probe (2)
- RNA (2)
- Water (2)
- Absorption (1)
- Acetonitrile (1)
- Acetylcholine receptors (1)
- Acetylesterase (1)
- Air (1)
- Ambient ionization (1)
- Aminations (1)
- Aprendizaje basadoen multimedia (1)
- Backward-in-time Trajectories (1)
- Base composition nucleic acids (1)
- Bath salts (1)
- Binding electrostatics (1)
- Biological information (1)
- Borrowing hydrogen (1)
- CIENA (1)
- Cadmium (1)
- Cardiopulmonary Diseases (1)
- Cardiopulmonary system (1)
- Cell modulation (1)
- Chemical Education (1)
- Chemical shift perturbation (1)
- Publication
-
- Chemistry Department: Faculty Publications (12)
- Biology, Chemistry, and Environmental Sciences Faculty Articles and Research (4)
- Chemistry Faculty Publications (3)
- Dissertations, Theses, and Capstone Projects (3)
- All Graduate Theses and Dissertations, Spring 1920 to Summer 2023 (2)
-
- Chemistry & Biochemistry Undergraduate Honors Theses (2)
- Dissertations (2)
- Electronic Theses and Dissertations (2)
- FIU Electronic Theses and Dissertations (2)
- Honors Projects (2)
- Masters Theses (2)
- Summer Community of Scholars Posters (RCEU and HCR Combined Programs) (2)
- Albert Fratini (1)
- Department of Chemistry and Biochemistry - Faculty Scholarship (1)
- Doctoral Dissertations (1)
- Faculty Publications (1)
- Georgia State Undergraduate Research Conference (1)
- Legacy Theses & Dissertations (2009 - 2024) (1)
- Masters Theses & Specialist Projects (1)
- McKelvey School of Engineering Theses & Dissertations (1)
- Natural Sciences Student Research Presentations (1)
- SIUE Faculty Research, Scholarship, and Creative Activity (1)
- STAR Program Research Presentations (1)
- Scholarly and Creative Works Conference (2015 - 2021) (1)
- Seton Hall University Dissertations and Theses (ETDs) (1)
- Theses and Dissertations (1)
- Theses and Dissertations--Chemistry (1)
- Undergraduate Research Posters (1)
- Williams Honors College, Honors Research Projects (1)
- Yasmeen Shorish (1)
- Publication Type
Articles 1 - 30 of 56
Full-Text Articles in Chemistry
Polyol Induced Partitioning Of Essential Oils In Aqueous Organic Solvent Mixtures, Thomas Delmastro
Polyol Induced Partitioning Of Essential Oils In Aqueous Organic Solvent Mixtures, Thomas Delmastro
Seton Hall University Dissertations and Theses (ETDs)
Polyol Induced Extraction (PIE) was developed and patented at Seton Hall University by Drs. John R. Sowa Jr., Wyatt R. Murphy, and Mithilesh Deshpande. It was originally discovered and implemented as a method to recycle and reuse waste acetonitrile during the production shortage in 2008. Through the use of PIE, a solvent mixture containing acetonitrile and water can be separated by employing a polyol mass separating agent, which induces a phase separation. The system is separated into its corresponding aqueous and organic phases, with the organic phase being a highly purified organic liquid. Based on the successful experimental results that …
Three Body Interactions Of Rare Gas Solids Calculated Within The Einstein Model, Dan D'Andrea
Three Body Interactions Of Rare Gas Solids Calculated Within The Einstein Model, Dan D'Andrea
Masters Theses
Three body interactions can become important in solids at higher pressures and densities as the molecules can come into close contact. At low temperatures, accurate studies of three body interactions in solids require averaging the three-body terms over the molecules' zero point motions. An efficient, but approximate, averaging approach is based on a polynomial approximation of the three-body term. The polynomial approximation can be developed as a function of the symmetry coordinates of a triangle displaced from its average geometry and also as a function of the Cartesian zero point displacements from each atom’s average position. The polynomial approximation approach …
Cell Modulation Using Functionalized Nanoparticles, Rui Tang
Cell Modulation Using Functionalized Nanoparticles, Rui Tang
Doctoral Dissertations
Monolayer functionalized ultra-small gold nanoparticles (AuNPs) provide a versatile platform for applications in cell research. Through rational design of surface ligands, the chemistry of AuNPs are precisely regulated at atomic level. In this dissertation, applications of AuNPs in cell modulation are discussed. The topics are split into two categories. In the first category, functionalized AuNPs are harnessed to generate a robust monolayer on cell culture surface for cell modulation. The proliferation and behavior of different types of cancer cells and normal cells are modulated by tuning the surface ligands of AuNPs. Fate decision of mesenchymal stem cells are also modulated …
The Tribology And Chemistry Of Phosphorus Containing Lubricant Additives, David W. Johnson
The Tribology And Chemistry Of Phosphorus Containing Lubricant Additives, David W. Johnson
Chemistry Faculty Publications
Phosphate esters, thiophosphate esters and metal thiophosphates have been used as lubricant additives for over 50 years. Recently, phosphorus‐containing ionic liquids have emerged as a new class of lubricant additives. While the use of phosphorus compounds has been extensive, a detailed knowledge of how they work has been a much more recent development. In this chapter, the use of phosphate esters, thiophosphate esters, metal thiophosphates and phosphorus‐containing ionic liquids as antiwear or extreme pressure additives is discussed. The primary emphasis will be on how they form a protective film, which is both durable and reduces friction. The first part of …
The Investigation Of The Electrical Control Of Hemimicelles And Admicelles On Gold For Analyte Preconcentration, Dheyaa Hussein Al-Karawi
The Investigation Of The Electrical Control Of Hemimicelles And Admicelles On Gold For Analyte Preconcentration, Dheyaa Hussein Al-Karawi
Masters Theses & Specialist Projects
Hemimicelles and admicelles are well-investigated wonders in modern science; they are surfactant monolayers and surface adsorbed micelles, respectively. Capacitance measurements for monitoring the formation of dodecyl sulfate (DS) surfactant monolayer on positively charged gold substrates (planar gold) and the adsorbance of 2-naphthol onto DS surfactant monolayer were performed. The investigation of the electrical control of DS at various concentrations (4, 6, 16, and 32 mM) below and above the critical micelle concentration (CMC= 8 mM) on gold surfaces for analyte preconcentration, prior to chromatographic analysis, is presented. Charged ionic surfactants, such as DS, drawn to a surface of opposite charge …
Specific Binding Affinity Of The Non-Catalytic Domain Of Eukaryotic Like Type Ib Topoisomerase Of Vaccinia Virus, Benjamin R. Reed
Specific Binding Affinity Of The Non-Catalytic Domain Of Eukaryotic Like Type Ib Topoisomerase Of Vaccinia Virus, Benjamin R. Reed
Dissertations, Theses, and Capstone Projects
Topoisomerases are ubiquitous proteins that alter supercoiling in double stranded DNA (dsDNA) during transcription and replication and. vaccinia and the closely related poxvirus variola virus, at 314 amino acids in length, encode the smallest of the type I topoisomerases(TopIB). TopIB is a two domain protein that recognizes the sequence 5’-T/CCCTT, cleaves at the 3’-end and relaxes supercoiling through rotation. The C-terminal domain (CTD) alone contains the catalytic activity and specificity. Deletion of the N-terminal domain results in a greatly reduced rate of relaxation and rapid dissociation. Biochemical data suggests that the N-terminal domain (NTD) is important for pre-cleavage binding and …
Probing The Structure And Photophysics Of Porphyrinoid Systems For Functional Materials, Christopher D. Farley
Probing The Structure And Photophysics Of Porphyrinoid Systems For Functional Materials, Christopher D. Farley
Dissertations, Theses, and Capstone Projects
Porphyrins (Pors) and their many cousins, including phthalocyanines (Pcs), corroles (Cors), subphthalocyanines (SubPcs), porphyrazines (Pzs), and naphthalocyanines (NPcs), play amazingly diverse roles in biological and non-biological systems because of their unique and tunable physical and chemical properties. These compounds, collectively known as porphyrinoids, can be employed in any number of functional devices that have the potential to address the challenges of modern society. Their incorporation into such devices, however, depends on many structural factors that must be well understood and carefully controlled in order to achieve the desired behavior. Self-assembly and self-organization are key processes for developing these new technologies, …
Electrophilic Activation Of Silicon–Hydrogen Bonds In Catalytic Hydrosilations, Mark C. Lipke, Allegra L. Liberman-Martin, T. Don Tilley
Electrophilic Activation Of Silicon–Hydrogen Bonds In Catalytic Hydrosilations, Mark C. Lipke, Allegra L. Liberman-Martin, T. Don Tilley
Biology, Chemistry, and Environmental Sciences Faculty Articles and Research
Hydrosilation reactions represent an important class of chemical transformations and there has been considerable recent interest in expanding the scope of these reactions by developing new catalysts. A major theme to emerge from these investigations is the development of catalysts with electrophilic character that transfer electrophilicity to silicon by Si-H activation. This type of mechanism has been proposed for catalysts ranging from Group 4 transition metals to Group 15 main group species. Additionally, other electrophilic silicon species, such as silylene complexes and η3-H2SiRR′ complexes, have been identified as intermediates in hydrosilation reactions. In this Review, different types of catalysts are …
Lubricants For Turbine Engines, David W. Johnson
Lubricants For Turbine Engines, David W. Johnson
Chemistry Faculty Publications
The lubricant systems used in turbine engine applications are discussed with respect to the particular problems associated with aircraft applications. After initially describing the relevant specifications, the typical basestocks are described along with some common degradation schemes. The additive systems, including antioxidants, anti-foaming agents, and anti-wear additives needed to achieve the typical specifications, are described along with their mechanism of action and degradation mechanisms. The methods used for the monitoring of lubricant health, including in-line and offline methods, are also discussed. Finally, future changes in specifications, basestocks, and additives are discussed with respect to new, high-performance bearing materials.
Gc Verification Of The Spacecraft Atmosphere Monitor, Jessica S. Castro, Richard D. Kidd, Jeffrey D. Hein
Gc Verification Of The Spacecraft Atmosphere Monitor, Jessica S. Castro, Richard D. Kidd, Jeffrey D. Hein
STAR Program Research Presentations
International Space Station crew members face the unique challenge of maintaining air quality due to the volatile organic compounds (VOCs) that have the potential to accumulate at unsafe levels. The Spacecraft Atmosphere Monitor (SAM) is a miniature gas chromatograph/mass spectrometer (GCMS) designed to measure major constituents (such as N2, O2 and CO2) and trace VOCs within the cabin of the spacecraft. The gas chromatograph is responsible for separating the sample into its components in order to be characterized. The oven of the gas chromatograph must reach a temperature of 150°C in order to heat constituents …
Peroxiredoxin Catalysis At Atomic Resolution, Arden Perkins, Derek Parsonage, Kimberly J. Nelson, O. Maduka Ogba, Paul Ha-Yeon Cheong, Leslie B. Poole, P. Andrew Karplus
Peroxiredoxin Catalysis At Atomic Resolution, Arden Perkins, Derek Parsonage, Kimberly J. Nelson, O. Maduka Ogba, Paul Ha-Yeon Cheong, Leslie B. Poole, P. Andrew Karplus
Biology, Chemistry, and Environmental Sciences Faculty Articles and Research
Peroxiredoxins (Prxs) are ubiquitous cysteine-based peroxidases that guard cells against oxidative damage, are virulence factors for pathogens, and are involved in eukaryotic redox regulatory pathways. We have analyzed catalytically active crystals to capture atomic resolution snapshots of a PrxQ-subfamily enzyme (from Xanthomonas campestris) proceeding through thiolate, sulfenate, and sulfinate species. These analyses provide structures of unprecedented accuracy for seeding theoretical studies, and show novel conformational intermediates giving insight into the reaction pathway. Based on a highly non-standard geometry seen for the sulfenate intermediate, we infer that the sulfenate formation itself can strongly promote local unfolding of the active site to …
The Synthesis Of Chemosensors For Toxic Analytes, Johnathan Hugh Broome
The Synthesis Of Chemosensors For Toxic Analytes, Johnathan Hugh Broome
Dissertations
A number of chemosensors have been designed and synthesized to target cations (Zn2+ions), neutral molecules (cathinones), charged molecules (aminoindanes), and anions. The Zn2+ ion sensor featured bistriazole designed binding unit and ferrocene signaling units. Characterization of Zn2+ ion binding was carried out with electrochemical techniques (CV and DPV), 1H-NMR, mass spectrometry, and molecular modelling. It exhibited a 1:1 binding stoichiometry with Zn2+ and had an affinity for ZnCl2 (Log K1:1 = 4.1 ± 0.02) over other Zn2+ salts.
The cathinone probe was designed to selectively bind mephedrone over common street drugs …
A Library Of Coumarin-Enaminone Chemodosimeters For The Detection Of Analytes, Aaron Berrell Davis
A Library Of Coumarin-Enaminone Chemodosimeters For The Detection Of Analytes, Aaron Berrell Davis
Dissertations
Many anions and metal ions are of biological and environmental importance. This work describes our attempts to synthesize molecular probes to specifically target cyanide, zinc, cadmium and mercury as these species can often result in negative effects to the environment and the human body.
The work in this dissertation, describes the synthesis of a family of coumarin-enamine chemodosimeters, in a straightforward synthetic procedure, the reaction between 7-(diethylamino)-4-hydroxycoumarin and a primary amine. The work presented in this dissertation demonstrates that these molecules can play dual roles and therefore the work is split into two distinct parts: Part 1 describes one role …
The Use Of Sodium Persulfate In Hydraulic Fracturing Fluids: A Degradation Study Based On Furfural, Katherine Elizabeth Manz
The Use Of Sodium Persulfate In Hydraulic Fracturing Fluids: A Degradation Study Based On Furfural, Katherine Elizabeth Manz
Masters Theses
Hydraulic fracturing has allowed natural gas to become a viable energy source via extraction of unconventional shale reserves, but this process requires an enormous amount of water. To ensure a productive fracture, a proprietary blend of chemical additives is added to the water. In this research, a hydraulic fracturing chemical additive – an enzyme breaking agent – is analyzed for organic components using gas chromatography mass spectrometry. The chemical changes that occur over the course of a fracture are also investigated using one model chemical found in the additive, furfural, in order to help assess the environmental risk that hydraulic …
Mida Boronates Are Hydrolysed Fast And Slow By Two Different Mechanisms, Jorge A. Gonzalez, O. Maduka Ogba, Gregory F. Morehouse, Nicholas Rosson, Kendall N. Houk, Andrew G. Leach, Paul H.-Y. Cheong, Martin D. Burke, Guy C. Lloyd-Jones
Mida Boronates Are Hydrolysed Fast And Slow By Two Different Mechanisms, Jorge A. Gonzalez, O. Maduka Ogba, Gregory F. Morehouse, Nicholas Rosson, Kendall N. Houk, Andrew G. Leach, Paul H.-Y. Cheong, Martin D. Burke, Guy C. Lloyd-Jones
Biology, Chemistry, and Environmental Sciences Faculty Articles and Research
MIDA boronates (N-methylimidodiacetic boronic acid esters) serve as an increasingly general platform for building-block-based small molecule construction, largely due to the dramatic and general rate differences with which they are hydrolysed under various basic conditions. Yet the mechanistic underpinnings of these rate differences have remained unclear, hindering efforts to address current limitations of this chemistry. Here we show that there are two distinct mechanisms for this hydrolysis: one is base-mediated and the other neutral. The former can proceed more than three orders of magnitude faster, and involves rate-limiting attack at a MIDA carbonyl carbon by hydroxide. The alternative ‘neutral’ hydrolysis …
Qualitative Detection Of Selected Designer Drugs And Relevant Metabolites In Environmental Water Samples, Marley Pruyn
Qualitative Detection Of Selected Designer Drugs And Relevant Metabolites In Environmental Water Samples, Marley Pruyn
FIU Electronic Theses and Dissertations
Designer drugs are compounds which have been synthetically derived from illicit drugs. After consumption, drugs and their metabolites are introduced into the sewage water which is treated and disposed into the environment. A combined target, suspect and non-target workflow was created to detect designer drugs in environmental water samples. Multiple water samples were spiked with an unknown mixture of drugs and metabolites to assess the efficiency of the method. Samples were collected from sewage influent and effluent pipes, downstream from a sewage outfall and reclaimed water. Analysis was conducted with high resolution MS using the QExactive Orbitrap. Screening was performed …
Predictive Coupled-Cluster Isomer Orderings For Some SiNCM (M, N ≤ 12) Clusters: A Pragmatic Comparison Between Dft And Complete Basis Limit Coupled-Cluster Benchmarks, Jason N. Byrd, Jesse J. Lutz, Duminda S. Ranasinghe, Yifan Jin, Ajith Perera, Xiaofeng F. Duan, Larry W. Burggraf, John A. Montgomery Jr.
Predictive Coupled-Cluster Isomer Orderings For Some SiNCM (M, N ≤ 12) Clusters: A Pragmatic Comparison Between Dft And Complete Basis Limit Coupled-Cluster Benchmarks, Jason N. Byrd, Jesse J. Lutz, Duminda S. Ranasinghe, Yifan Jin, Ajith Perera, Xiaofeng F. Duan, Larry W. Burggraf, John A. Montgomery Jr.
Faculty Publications
The accurate determination of the preferred Si12C12 isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly efficient exciton materials for opto-electronic devices. In order to definitively identify preferred isomeric structures for silicon carbon nano-clusters, highly accurate geometries, energies and harmonic zero point energies have been computed using coupled-cluster theory with systematic extrapolation to the complete basis limit for set of silicon carbon clusters ranging in size from SiC3 to Si12C12. It is found that post-MBPT(2) correlation energy plays a …
Supplemental Materials For Building Data And Information Literacy In The Undergraduate Chemistry Curriculum, Yasmeen Shorish, Barbara A. Reisner
Supplemental Materials For Building Data And Information Literacy In The Undergraduate Chemistry Curriculum, Yasmeen Shorish, Barbara A. Reisner
Yasmeen Shorish
Course syllabus from Chem 481, Fall 2015, to supplement the chapter "Building Data and Information Literacy in the Undergraduate Chemistry Curriculum" in the monograph Integrating Library and Information Literacy Into Chemistry Curricula - ACS Symposium Series, ACS Publications.
Biological Information And Its Origins: The Curious Case Of Rna, Grace E. Andrews
Biological Information And Its Origins: The Curious Case Of Rna, Grace E. Andrews
Honors Projects
Information is an important pre-requisite for the onset of life, which means that any study of the origins of life must also address the origin of information. Biological information today is generally conceptualized in terms of the Central Dogma of Biology, with DNA as a digitized code within the cell. However, here I propose that biological information - particularly in prebiotic conditions, where information would have first arisen - is better understood in terms of the three-dimensional structure of a molecule. Evidence for information storage in RNA can be seen in a number of ways. One of these is that, …
Interaction Of Spliceosomal U2 Snrnp Protein P14 With Its Branch Site Rna Target, William Perea Vargas
Interaction Of Spliceosomal U2 Snrnp Protein P14 With Its Branch Site Rna Target, William Perea Vargas
Dissertations, Theses, and Capstone Projects
Newly transcribed precursor messenger RNA (pre-mRNA) molecules contain coding sequences (exons) interspersed with non-coding intervening sequences (introns). These introns must be removed in order to generate a continuous coding sequence prior to translation of the message into protein. The mechanism through which these introns are removed is known as pre-mRNA splicing, a two-step reaction catalyzed be a large macromolecular machine, the spliceosome, located in the nucleus of eukaryotic cells. The spliceosome is a protein-directed ribozyme composed of small nuclear RNAs (snRNA) and hundreds of proteins that assemble in a very dynamic process. One of these snRNAs, the U2 snRNA, is …
Cyclotron Production And Biomedical Imaging Applications Of The Pet Isotope Manganese-52, Andrew Lake Wooten
Cyclotron Production And Biomedical Imaging Applications Of The Pet Isotope Manganese-52, Andrew Lake Wooten
McKelvey School of Engineering Theses & Dissertations
Manganese is an important element for biomedical research because of its roles as an essential micronutrient and as a neurotoxin from chronic elevated exposure, as well as the role of manganese(II) as a paramagnetic core for contrast agents in T1-weighted magnetic resonance imaging (MRI). Using a radiotracer of manganese provides excellent sensitivity for studying these phenomena, but only 52Mn met the criteria for our experiments: (1) a half-life (t1/2=5.6 days) that was long enough to examine timepoints over several days, (2) a half-life that was short enough to emit sufficient counts for a realistic scan time, and (3) emitted radiation …
Structural Insights Into The Regulation Of Electron Transfer In Nitrogenase, And Modulating The Reactivity Of The Isolated Iron Molybdenum Cofactor, Andrew J. Rasmussen
Structural Insights Into The Regulation Of Electron Transfer In Nitrogenase, And Modulating The Reactivity Of The Isolated Iron Molybdenum Cofactor, Andrew J. Rasmussen
All Graduate Theses and Dissertations, Spring 1920 to Summer 2023
One of the most important scientific advances in the last century was the Haber-Bosch process, the industrial process of fixing nitrogen from the atmosphere to ammonia. This allowed for the commercial production and sale of nitrogen for important uses such as fertilizer for farming. The Haber-Bosch process is partially credited with the population boom that has been seen in the last century and has greatly increased the standard of living in the developed world today. While this was a great scientific breakthrough, the cost of producing the required ammonia is high, and roughly 2% of worldwide energy is used annually …
Atp Usage In The Dark-Operative Protochlorophyllide Oxidoreductase, Mark S. Soffe
Atp Usage In The Dark-Operative Protochlorophyllide Oxidoreductase, Mark S. Soffe
All Graduate Theses and Dissertations, Spring 1920 to Summer 2023
Chlorophylls are essential pigment molecules that function in photosynthesis, and serve to aid in utilizing energy from sunlight to power cellular processes in plants, and other organisms. To make chlorophyll, photosynthetic organisms devote an abundance of resources and energy to ensure their appropriate construction. This process of making chlorophylls is highlighted by the penultimate step in the pathway—the conversion of protochlorophyllide (Pchlide) to chlorophyllide a (Chlide).
This conversion can be mediated in two different ways, depending on the type of organism. The first method incorporates the use of a light-activated system called the light-dependent protochlorophyllide oxidoreductase (LPOR). This system, as …
Facilitating Conceptual Learning In Quantitative Chemistry, Sarah R. Johnson
Facilitating Conceptual Learning In Quantitative Chemistry, Sarah R. Johnson
Electronic Theses and Dissertations
Traditional chemistry laboratory courses have a manual consisting of “step-by-step” experiments; instructions are given to complete experiments, requiring minimal information/concepts processing to be successful. This experience leaves students unprepared for the real-world, where critical thinking skills are needed to conduct research. This study focused on building analytical techniques, conceptual knowledge, and critical thinking skills used to solve research problems. A new quantitative chemistry laboratory manual was developed to transition students from traditional to inquiry-based experiments, requiring analytical method development. Data showed students having less difficulty using the new manual (0.8281 average difficulty) on method development exam questions and experiments, compared …
Benchmarking Ab Initio Computational Methods For The Quantitative Prediction Of Sunlight-Driven Pollutant Degradation In Aquatic Environments, Kasidet Trerayapiwat
Benchmarking Ab Initio Computational Methods For The Quantitative Prediction Of Sunlight-Driven Pollutant Degradation In Aquatic Environments, Kasidet Trerayapiwat
Honors Projects
Understanding the changes in molecular electronic structure following the absorption of light is a fundamental challenge for the goal of predicting photochemical rates and mechanisms. Proposed here is a systematic benchmarking method to evaluate accuracy of a model to quantitatively predict photo-degradation of small organic molecules in aquatic environments. An overview of underlying com- putational theories relevant to understanding sunlight-driven electronic processes in organic pollutants is presented. To evaluate the optimum size of solvent sphere, molecular Dynamics and Time Dependent Density Functional Theory (MD-TD-DFT) calculations of an aniline molecule in di↵erent numbers of water molecules using CAM-B3LYP functional yielded excited …
Regulation Of The Reaction Between Cytochrome C And Cytochrome Oxidase, Jennifer Silva-Nash
Regulation Of The Reaction Between Cytochrome C And Cytochrome Oxidase, Jennifer Silva-Nash
Chemistry & Biochemistry Undergraduate Honors Theses
Irreversible brain damage is commonly seen in patients that have suffered strokes, cardiac arrest, or other brain ischemia events. The hypoxic conditions result in neuron death, and previous studies have shown that additional damage occurs when blood flow is restored. It is thought that the lack of energy production during post-ischemia events also causes severe brain damage, as the brain heavily depends on oxidative phosphorylation. Cytochrome c (Cyt c) plays a crucial role in this energy production by means of the electron transport chain (ETC), transferring electrons between complexes ΙΙΙ (cytochrome bc1) and ΙV (cytochrome c oxidase, CcO). Mitochondrial …
Staphylococcal Nuclease And Ubiquitin Local Folding Energies And Rates Using Peps-Hdx-Esi-Ms, Julie Rhee
Staphylococcal Nuclease And Ubiquitin Local Folding Energies And Rates Using Peps-Hdx-Esi-Ms, Julie Rhee
Chemistry & Biochemistry Undergraduate Honors Theses
In this study, Protein Equilibrium Population Snapshot Hydrogen-Deuterium Exchange Electrospray Ionization Mass Spectrometry (PEPS-HDX-ESI-MS) was applied to study the local regions of model proteins, staphylococcal nuclease and ubiquitin. The hydrogen deuterium exchange (HDX) has become a key technique for studying the structural and dynamic aspects of proteins in solution. This technique creates a rapid exchange between all of the exchangeable hydrogen ions with deuterium when the protein is exposed to a solvent. The PEPS method is an equilibrium-based method used to determine the populations of the closed native and open denatured states of a protein. By combining the applications of …
Direct Band Gap Gallium Antimonide Phosphide (Gasbxp1-X) For Solar Fuels., Harry Benjamin Russell
Direct Band Gap Gallium Antimonide Phosphide (Gasbxp1-X) For Solar Fuels., Harry Benjamin Russell
Electronic Theses and Dissertations
Photoelectrochemical water splitting has been identified as a promising route for achieving sustainable energy future. However, semiconductor materials with the appropriate optical, electrical and electrochemical properties have yet to be discovered. In search of an appropriate semiconductor to fill this gap, GaSbP, a semiconductor never tested for PEC performance is proposed here and investigated. Density functional theory (DFT+U) techniques were utilized to predict band gap and band edge energetics for GaSbP alloys with low amount of antimony. The overall objective of this dissertation is to understand the suitability of GaSbxP1-x alloys for photoelectrochemical water splitting application. Specifically, …
Titanium-Oxides As A Stabilizing Agent For Environmentally Persistent Free Radicals (Epfrs), Josef Baylis
Titanium-Oxides As A Stabilizing Agent For Environmentally Persistent Free Radicals (Epfrs), Josef Baylis
Scholarly and Creative Works Conference (2015 - 2021)
The mechanism of formation for surface bound radicals were studied using ab initio quantum methods. The shift in electron density from transition metal surfaces to surface bound radical groups was studied to learn the mechanism for the binding. Results indicate an oxidation-reduction based mechanism of formation.
Characterization Of A Zinc Finger Protein With A High Affinity For The Rev Binding Site Of The Human Immunodeficiency Virus, Beatrice Arthur Edjah
Characterization Of A Zinc Finger Protein With A High Affinity For The Rev Binding Site Of The Human Immunodeficiency Virus, Beatrice Arthur Edjah
Georgia State Undergraduate Research Conference
No abstract provided.