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Articles 31 - 60 of 32402
Full-Text Articles in Entire DC Network
Spectroscopic Characterization, Dft Calculations, In Vitro Pharmacological Potentials, And Molecular Docking Studies Of N, N, O-Schiff Base And Its Trivalent Metal Complexes, Ikechukwu P. Ejidike, Amani Direm, Cemal Parlak, Adebayo A. Adeniyi, Mohammad Azam, Athar Ata, Michael O. Eze, Joshua W. Hollett, Hadley S. Clayton
Spectroscopic Characterization, Dft Calculations, In Vitro Pharmacological Potentials, And Molecular Docking Studies Of N, N, O-Schiff Base And Its Trivalent Metal Complexes, Ikechukwu P. Ejidike, Amani Direm, Cemal Parlak, Adebayo A. Adeniyi, Mohammad Azam, Athar Ata, Michael O. Eze, Joshua W. Hollett, Hadley S. Clayton
Michigan Tech Publications, Part 2
In this study, trivalent metal complexes of the category: [M(L)(H2O)nCly] obtained from the interaction of metal3+ ion salts with organic N, N, O-Schiff base (HL) (where: HL = 4-{(Z)-((2-{(E)-((2-hydroxyphenyl)methylidene)amino}ethyl)imino)methyl}-2-methoxyphenol; n, y = 1 or 2 and M = Ti(III), Fe(III), Ru(III), Cr(III) and Al(III)) were synthesized and characterized viz molar conductance, FT-IR, and UV–Vis spectroscopies, elemental analyses, thermal analyses (TGA and DTA), and UV–Vis spectroscopy, theoretical calculations. A distorted octahedral structure around the metal ions was proposed based on the obtained experimental and calculated data. Thermal examination of the complexes signposts the step-by-step disintegration to give the final decomposition product …
General Chemistry Ii: Chem 2134, Subha Pratihar
General Chemistry Ii: Chem 2134, Subha Pratihar
ATU Faculty OER Books and Materials
No abstract provided.
Moss Biomonitoring Of Lead Emissions From Hillsboro Airport, Daria Kolpakov
Moss Biomonitoring Of Lead Emissions From Hillsboro Airport, Daria Kolpakov
University Honors Theses
The objective of this experiment was to use biomonitoring as a method to determine lead concentration levels around Hillsboro Airport in Hillsboro, Oregon. Twenty-two samples were collected within a 2 km radius around Hillsboro Airport using a randomized sampling strategy. The concentrations of lead within the samples were determined using ICP-MS. The average lead concentration was (2.8 ± 5.0) mg/kg with a peak value of 21.6 mg/kg 0.57 km from Hillsboro Airport. As the average lead concentration was substantially skewed, Hillsboro Airport is likely to be the source of the lead increase.
Hydrothermal Synthesis Of (C5h14n2)[Cocl4]⸳0.5h2o: Crystal Structure, Spectroscopic Characterization, Thermal Behavior, Magnetic Properties And Biological Evaluation, Sandra Walha, Noureddine Mhadhbi, Basem F. Ali, Abdellah Kaiba, Ahlem Guesmi, Wesam Abd El-Fattah, Naoufel Ben Hamadi, Mark M. Turnbull, Ferdinando Costantino, Houcine Naïli
Hydrothermal Synthesis Of (C5h14n2)[Cocl4]⸳0.5h2o: Crystal Structure, Spectroscopic Characterization, Thermal Behavior, Magnetic Properties And Biological Evaluation, Sandra Walha, Noureddine Mhadhbi, Basem F. Ali, Abdellah Kaiba, Ahlem Guesmi, Wesam Abd El-Fattah, Naoufel Ben Hamadi, Mark M. Turnbull, Ferdinando Costantino, Houcine Naïli
Chemistry
The organic-inorganic compound (C5H14N2)[CoCl4]⸳0.5H2O, I, was characterized by various physicochemical techniques. The X-ray diffraction analysis revealed that the compound crystallizes in the centrosymmetric space group C2/c of the monoclinic system. The atomic arrangement the Co(II) complex is built from isolated [CoCl4]2– anions, 1-methylpiperazine-1,4-diium [C5H14N2]2+ cations and free water molecules. The crystal structure study showed that the cohesion of I is assured through N–H···Cl and N–H···O hydrogen bonds giving birth to a 3-D architecture. Hirshfeld surface analysis revealed that Cl···H/H···Cl and …
Predicting Rheology Of Uv-Curable Nanoparticle Ink Components And Compositions For Inkjet Additive Manufacturing, Cameron D. Lutz
Predicting Rheology Of Uv-Curable Nanoparticle Ink Components And Compositions For Inkjet Additive Manufacturing, Cameron D. Lutz
Master's Theses
Inkjet additive manufacturing is the next step toward ubiquitous manufacturing by enabling multi-material printing that can exhibit various mechanical, electronic, and thermal properties. These characteristics are realized in the careful formulation of the inks and their functional materials, but there are many constraints that need to be satisfied to allow optimal jetting performance and build quality when used in an inkjet 3-D printer. Previous research has addressed the desirable rheology characteristics to enable stable drop formation and how the metallic nanoparticles affect the viscosity of inks. The contending goals of increasing nanoparticle-loading to improve material deposition rates while trying to …
Synthesis Of Dyes Sulfamidazole: Characterization, Evaluation, Molecular Docking And Global Descriptors By Density Functional Theory (Dft)., Athra G. Sager, Jawad Kadhim Abaies, Zeena R. Katoof
Synthesis Of Dyes Sulfamidazole: Characterization, Evaluation, Molecular Docking And Global Descriptors By Density Functional Theory (Dft)., Athra G. Sager, Jawad Kadhim Abaies, Zeena R. Katoof
Karbala International Journal of Modern Science
In the present work, novel azo compounds of sulfamidazole were created via the reaction of diazonium salt of sulfamidazole with several aromatic molecules including (resorcinol, 2-nitro phenol, 3-nitro phenol, and 4-nitro phenol)) (Z1–Z4). The new compounds (Z1-Z4) were identified using FTIR, 1HNMR techniques, in addition to melting point measurements. The biological activity of compounds (Z1-Z4) was studied against four kinds of bacteria including E. coli, Klebsiella pneumonia, Salmonella, and Staphylococcus aureus. The findings showed that all compounds (Z1-Z4) were active against the examined bacteria. Theoretical studies of the antibacterial ability of the prepared compound against DNA gyrase enzyme …
Molecular-Level Studies Of Nanopatterned Biomolecules With Atomic Force Microscopy, Ashley R. Walker
Molecular-Level Studies Of Nanopatterned Biomolecules With Atomic Force Microscopy, Ashley R. Walker
LSU Doctoral Dissertations
Atomic force microscopy (AFM) is an analytical technique in which a tipped probe is gently scanned across the surface in a raster pattern to generate digital images of a sample at the nanoscale. The AFM instrument has three general operational modes, which are contact, non-contact and tapping-mode, that can be used to examine materials at the atomic level. Single-molecular details of biological molecules and other soft organic materials can be captured with minimal denaturation in either ambient or liquid environments when using tapping-mode AFM. In tapping-mode, the probe is driven to oscillate vertically while the tip is scanned across the …
Nickel-Catalyzed Α-Arylation Of Α-Cyanoacetates Enabled By Electrochemistry, Zi-Meng Li, Zhang-Jian Li, Anat Milo, Ping Fang, Tian-Sheng Mei
Nickel-Catalyzed Α-Arylation Of Α-Cyanoacetates Enabled By Electrochemistry, Zi-Meng Li, Zhang-Jian Li, Anat Milo, Ping Fang, Tian-Sheng Mei
Journal of Electrochemistry
β-Amino acids have a wide range of applications in the field of pharmaceuticals. Utilizing a combination strategy of nickel catalysis and paired electrolysis, a catalytic α-arylation protocol of carbonyl compounds has been developed. This protocol affords various a-aryl-a-cyanoacetates, which can be reduced to high-value-added α-aryl-β-amino acids. The cross-coupling reaction of electron-deficient aryl bromides with a-cyanoacetates achieves the expected products with good yields and functional group compatibility under mild conditions. Excessive electron-richness in initial aryl bromides facilitates the self-coupling of desired products. DFT calculations confirm that the presence of electron-rich aryl substitutions decreases the …
Comparison Of Ligands In Palladium-Catalyzed Electrochemical Allyl 4-Pyridinylation, Wei-Jie Ding, Chun-Hui Yang, Zhong-Tao Feng, Shi-Rong Lu, Xu Cheng
Comparison Of Ligands In Palladium-Catalyzed Electrochemical Allyl 4-Pyridinylation, Wei-Jie Ding, Chun-Hui Yang, Zhong-Tao Feng, Shi-Rong Lu, Xu Cheng
Journal of Electrochemistry
4-CN-pyridine is a widely applied 4-pyridinylation reagent for diverse transformations. Conventionally, the reaction proceeds via an open-shell radical cross-coupling pathway. Following our previous study, in this work, we report the Pd-catalyzed allyl 4-pyrinylation reaction under electrochemical conditions. The reaction proceeds via radical-polar crossover pathway in which the role of phosphine ligand in reactivity and selectivity was extensively investigated.
Novel In Situ Synthesis Of Copper Oxide Nanoparticles In Epoxy Network: Kinetics, Composite Mechanical And Dielectric Properties, Elena Bobina, Maxim Danilaev, Safaa.M.R.H. Hussein, Sergey Karandashov, Vladimir Kuklin, Ivan Lounev, Konstantin Faizullin
Novel In Situ Synthesis Of Copper Oxide Nanoparticles In Epoxy Network: Kinetics, Composite Mechanical And Dielectric Properties, Elena Bobina, Maxim Danilaev, Safaa.M.R.H. Hussein, Sergey Karandashov, Vladimir Kuklin, Ivan Lounev, Konstantin Faizullin
Karbala International Journal of Modern Science
>Mechanical properties of polymer composites with dispersed nanoparticles (CDNP) depend on interaction between the nanoparticles and the polymer matrix. Strength of polymer composites significantly decreases when there is no interaction between dispersed nanoparticles and the polymer. This limits the application of functional polymer composites with dispersed nanoparticles. In this study, CDNP based on ED-20 epoxy resin with dispersed copper oxide nanoparticles was obtained.These nanoparticles were synthesized in epoxy resin before curing: the nanoparticles were obtained by decomposition of copper hydroxide by heating its solution in ED-20 resin.The kinetics of copper oxide nanoparticles formation in CDNP samples were studied using two …
Elm And Lightgbm: A Hybrid Machine Learning Technique With Intelligent Iot To Predict The Cardiovascular Disease, Gorapalli Srinivasa Rao, G Muneeswari
Elm And Lightgbm: A Hybrid Machine Learning Technique With Intelligent Iot To Predict The Cardiovascular Disease, Gorapalli Srinivasa Rao, G Muneeswari
Karbala International Journal of Modern Science
Cardiologists can more accurately classify a patient's condition by performing an accurate diagnostic and prognosis of cardiovascular disease (CVD). The clinical diagnosis, and therapies processes within the medical field have been substantially accelerated by ML-based approaches enabled by IoT-based systems. This structure is based on IoT-based system with enabled ML approach. This study investigates an approach known as ensemble categorization, which enhances the precision of weak algorithms by integrating multiple classifiers. For effective CVD classification, we utilized Ensemble learning machine (ELM) and Light GBM. The appropriate traits are chosen to speed up the categorization process using the Gorilla Troops Optimizer …
Comparing Proliferation Rates And Collagen Production Of Cells Treated With Cuhars, Katie Elizabeth Mckenzie
Comparing Proliferation Rates And Collagen Production Of Cells Treated With Cuhars, Katie Elizabeth Mckenzie
Master's Theses
Cartilage is the padding in joints that protects the bones and aids in motion. Problems with the cartilage in the knee can be caused by mechanical damage or diseases like osteoarthritis. Chondrocytes make cartilage. The objective of this study is to determine the doubling time of chondrocytes per passage. I also want to determine the base amount of collagen-II created by chondrocytes as they age. I also want to determine how long it takes CuHARS to break down in different cell medias. Chondrocytes, human dermal fibroblasts, and CRL 2303 cells were grown and cultured for over a year. During that …
The Lewis Acidity Of Imidazole-Derived Diaryliodonium Zwitterions, Cyrus Rose
The Lewis Acidity Of Imidazole-Derived Diaryliodonium Zwitterions, Cyrus Rose
University Honors Theses
Diaryliodonium salts can be used as effective aryl-transfer agents in reactions to form novel molecules with diverse applications including pharmaceuticals and agrochemicals without using harsh reaction conditions and transition metal reagents. In recent years, interest in the applications of the Lewis acidity of iodonium ion catalysts has increased. Despite this, the quantification of the Lewis acidities of diaryliodonium salts are scarce. Even rarer, there has not been much study into the Lewis acidities of zwitterionic diaryliodonium salts. For zwitterions, there is no counter anion that would come into consideration in regard to its Lewis acidity. To expand the understanding of …
A Review Of The Toxicity Of Ingredients In E-Cigarettes, Including Those Ingredients Having The Fda's "Generally Recognized As Safe (Gras)" Regulatory Status For Use In Food., Nada O F Kassem, Robert M. Strongin, Andrea M. Stroup, Marielle C. Brinkman, Ahmad El-Hellani, Hanno C. Erythropel, Arash Etemadi, Vernat Exil, Maciej L. Goniewicz, Noura O. Kassem, Theodore P. Klupinski, Sandy Liles, Thivanka Muthumalage, Alexandra Noël, David H. Peyton, Qixin Wang, Multiple Additional Authors
A Review Of The Toxicity Of Ingredients In E-Cigarettes, Including Those Ingredients Having The Fda's "Generally Recognized As Safe (Gras)" Regulatory Status For Use In Food., Nada O F Kassem, Robert M. Strongin, Andrea M. Stroup, Marielle C. Brinkman, Ahmad El-Hellani, Hanno C. Erythropel, Arash Etemadi, Vernat Exil, Maciej L. Goniewicz, Noura O. Kassem, Theodore P. Klupinski, Sandy Liles, Thivanka Muthumalage, Alexandra Noël, David H. Peyton, Qixin Wang, Multiple Additional Authors
Chemistry Faculty Publications and Presentations
Some firms and marketers of electronic cigarettes (e-cigarettes; a type of electronic nicotine delivery system (ENDS)) and refill liquids (e-liquids) have made claims about the safety of ingredients used in their products based on the term "GRAS or Generally Recognized As Safe" (GRAS). However, GRAS is a provision within the definition of a food additive under section 201(s) (21 U.S.C. 321(s)) of the U.S. Federal Food Drug and Cosmetic Act (FD&C Act). Food additives and GRAS substances are by the FD&C Act definition intended for use in food, thus safety is based on oral consumption; the term GRAS cannot serve …
Supplemental Information. Theoretical Rotational And Vibrational Spectral Data For The Hypermagnesium Oxide Species Mg2o And Mg2o+, Athena R. Flint, Brent R. Westbrook, Ryan C. Fortenberry
Supplemental Information. Theoretical Rotational And Vibrational Spectral Data For The Hypermagnesium Oxide Species Mg2o And Mg2o+, Athena R. Flint, Brent R. Westbrook, Ryan C. Fortenberry
Faculty and Student Publications
Tables to accompany a forthcoming article in the journal ChemPhysChem.
Chm110 Principles Of Chemistry Lecture Slides, Leah S. Cohen
Chm110 Principles Of Chemistry Lecture Slides, Leah S. Cohen
Open Educational Resources
These modified slides contain information from the first ten chapters from the General, Organic, and Biochemistry: connecting Chemistry to Your Life textbook by Blei & Odian.
Analysing An Imbalanced Stroke Prediction Dataset Using Machine Learning Techniques, Viswapriya Subramaniyam Elangovan, Rajeswari Devarajan, Osamah I. Khalaf, Mhd Saeed Sharif, Wael Elmedany
Analysing An Imbalanced Stroke Prediction Dataset Using Machine Learning Techniques, Viswapriya Subramaniyam Elangovan, Rajeswari Devarajan, Osamah I. Khalaf, Mhd Saeed Sharif, Wael Elmedany
Karbala International Journal of Modern Science
A stroke is a medical condition characterized by the rupture of blood vessels within the brain which can lead to brain damage. various symptoms may be exhibited when the brain's supply of blood and essential nutrients is disrupted. To forecast the possibility of brain stroke occurring at an early stage using Machine Learning and Deep Learning is the main objective of this study. Timely detection of the various warning signs of a stroke can significantly reduce its severity. This paper performed a comprehensive analysis of features to enhance stroke prediction effectiveness. A reliable dataset for stroke prediction is taken from …
Potential Enhancement Of Microbial Disinfection Using Oxygen Enriched Cold Atmospheric-Pressure Argon (Ar/O2) Plasma Jet, Waleed O. Younis, Mahmoud M. Berekaa, Mostafa A. Ellbban, Abdel-Sattar S. Gadallah, Jamal Q. Almarashi, Abdel-Aleam H. Mohamed
Potential Enhancement Of Microbial Disinfection Using Oxygen Enriched Cold Atmospheric-Pressure Argon (Ar/O2) Plasma Jet, Waleed O. Younis, Mahmoud M. Berekaa, Mostafa A. Ellbban, Abdel-Sattar S. Gadallah, Jamal Q. Almarashi, Abdel-Aleam H. Mohamed
Karbala International Journal of Modern Science
Oxygen activated cold-atmospheric-pressure-argon plasma jet (APPJ) has gained prominence over the regular argon plasma especially in disinfection and decontamination. As an objective of the current research, an oxygen-enriched argon system was built, where plasma produced through a vessel metallic tube that is introduced into alumina one. A sinusoidal high voltage signal of 25 kHz was used to generate plasma jet. Potential impact of oxygen enriched APP jet (Ar/O2) in decontamination of different microbial cells was observed. For examination, suspension of each tested microbe was placed in contact with plasma jet nearly 10 mm away from the jet nozzle …
A Potential Of Watercress Nasturtium Officinale Bioactive Compounds In Inhibiting Infectious Myonecrosis Virus (Imnv) By Targeting Rna-Dependent Rna Polymerase (Rdrp) Virus From Several Countries: In Silico Approach, Qurrota A’Yunin, Fatchiyah Fatchiyah, Maftuch Maftuch, Feri Eko Hermanto, Muhammad Hermawan Widyananda, Narendra Santika Hartana, Muhaimin Rifa’I, Yoga Dwi Jatmiko
A Potential Of Watercress Nasturtium Officinale Bioactive Compounds In Inhibiting Infectious Myonecrosis Virus (Imnv) By Targeting Rna-Dependent Rna Polymerase (Rdrp) Virus From Several Countries: In Silico Approach, Qurrota A’Yunin, Fatchiyah Fatchiyah, Maftuch Maftuch, Feri Eko Hermanto, Muhammad Hermawan Widyananda, Narendra Santika Hartana, Muhaimin Rifa’I, Yoga Dwi Jatmiko
Karbala International Journal of Modern Science
Infectious myonecrosis virus (IMNV) disease causes mass mortality and decreased shrimp production. The RdRp region projects to the interior, where it may function in transcription. The focus of this study was to determine the effect of amino acid polymorphisms from several countries on the structure of RdRp and identify the potential of watercress in inhibiting IMNV by targeting the RdRp protein of IMNV through an in silico approach. The results showed that the structure of the IMNV RdRp protein from Indonesia was similar to Mexico, and the protein structure from India_QDN was identical to India_QIL. Ligand binding affinity values showed …
Extraction Of Morphometric Features The Shape Of Mangrove Leaves Based On Digital Images And Classification Using The Support Vector Machine, Ishak Ariawan, Della Ayu Lestari, Luthfi Anzani, Tri Yanti, Cakra Rahardjo, M. Saleh, Sahril Angga Permana, Dea Aisyah Rusmawati
Extraction Of Morphometric Features The Shape Of Mangrove Leaves Based On Digital Images And Classification Using The Support Vector Machine, Ishak Ariawan, Della Ayu Lestari, Luthfi Anzani, Tri Yanti, Cakra Rahardjo, M. Saleh, Sahril Angga Permana, Dea Aisyah Rusmawati
Karbala International Journal of Modern Science
At present, several botanists still rely on the use of manual estimating methods to assess the carbon content in mangrove. However, these methods have been reported to be extremely time-consuming, showing the need to develop a system for prediction. An effective solution lies in the creation of an artificial intelligence application, which can provide rapid and cost-effective results. In constructing this application, careful consideration must be given to the selection of parameters or attributes. Species is an essential parameter for the assessment of carbon content, but its determination has proven to be challenging due to the similarities of mangrove. The …
Releases Of Hazardous Materials And Waste From Transportation Incidents In The Us: An Analysis To Increase Environmental Resiliency, Elizabeth Irene Tautges
Releases Of Hazardous Materials And Waste From Transportation Incidents In The Us: An Analysis To Increase Environmental Resiliency, Elizabeth Irene Tautges
Master's Projects and Capstones
Excessive amounts of hazardous materials and waste are released into the environment from transportation incidents. The United States federal government has regulations on the movement of hazardous material and waste during transportation, but preventing environmental releases is not a major priority. Multiple external factors influence the release of hazardous material and waste into the environment. Transportation incidents can be prevented by modifying the information collected in emergency reports, adjusting transportation patterns and conditions, and expressing negative environmental impacts, preparing responder efforts to communicate effectively. The components of previous hazardous materials and waste releases emphasize the needed improvements for increasing environmental …
Non-Destructive Determination Of Surface Area In Reverse Phase Chromatographic Columns, Margaret Figus
Non-Destructive Determination Of Surface Area In Reverse Phase Chromatographic Columns, Margaret Figus
Seton Hall University Dissertations and Theses (ETDs)
Excess adsorption isotherms of acetonitrile and methanol from water were measured on eight commercial columns. Columns used in this study represent the latest examples in column development and include three different poroshell columns (Kinotex C18, Ascentis C18, and Halo C18) as well as conventional columns with significantly different adsorbent geometries (Allure C18, YMC C18) and various hybrid-silica columns (Gemini C18, Xterra C18, and XBridge C18). Comparison of the excess adsorption isotherms measured on all these columns and expressed in surface-specific form demonstrated significant similarity of the adsorption properties of all columns, which allows the introduction of the Standard Excess Adsorption …
Advancing Simultaneous Extraction And Sequential Single-Particle Icp-Ms Analysis For Metallic Nanoparticle Mixtures In Plant Tissues, Lei Xu, Xingmao Ma, John Yang, Joel G. Burken, Paul Ki-Souk Nam, Honglan Shi, Hu Yang
Advancing Simultaneous Extraction And Sequential Single-Particle Icp-Ms Analysis For Metallic Nanoparticle Mixtures In Plant Tissues, Lei Xu, Xingmao Ma, John Yang, Joel G. Burken, Paul Ki-Souk Nam, Honglan Shi, Hu Yang
Civil, Architectural and Environmental Engineering Faculty Research & Creative Works
Engineered Nanoparticles (ENPs) Have Been Increasingly Used in Agricultural Operations, leading to an Urgent Need for Robust Methods to Analyze Co-Occurring ENPs in Plant Tissues. in Response, This Study Advanced the Simultaneous Extraction of Coexisting Silver, Cerium Oxide, and Copper Oxide ENPs in Lettuce Shoots and Roots using Macerozyme R-10 and Analyzed Them by Single-Particle Inductively Coupled Plasma-Mass Spectrometry (ICP-MS). Additionally, the Standard Stock Suspensions of the ENPs Were Stabilized with Citrate, and the Long-Term Stability (Up to 5 Months) Was Examined for the First Time. the Method Performance Results Displayed Satisfactory Accuracies and Precisions and Achieved Low Particle Concentration …
Analysis Of The Effect Of Different Surface Preparation Methods On Corrosion Resistance And Adhesion Strength Of Astm A36 Steel Substrate With Surface Tolerant Epoxy Paint As Coating Material, Irwan Wijaya Santoso, Daffa Aqila, Rini Riastuti, Rizal Tresna Ramadhani
Analysis Of The Effect Of Different Surface Preparation Methods On Corrosion Resistance And Adhesion Strength Of Astm A36 Steel Substrate With Surface Tolerant Epoxy Paint As Coating Material, Irwan Wijaya Santoso, Daffa Aqila, Rini Riastuti, Rizal Tresna Ramadhani
Journal of Materials Exploration and Findings
In the industrial world, to extend the service life of materials, protection methods are carried out to slow down the material's corrosion rate. The protection method that is often used is the coating method. The coating method is a protection method by coating the substrate material using a coating material to prevent contact between the substrate material and the environment. In this research, the substrate material used is ASTM A36 steel and the coating material used is Surface Tolerant Epoxy paint. The independent variable used in this study lies in the surface preparation method which consists of: solvent cleaning, hand …
Effects Of Ti Addition On The Characteristics Of Al-10zn-6mg-2si/Zro2 Composites Produced By Squeeze Casting, Qesha Diva Prameshvara, Pipin Indah Lestari, Bondan Tiara Sofyan
Effects Of Ti Addition On The Characteristics Of Al-10zn-6mg-2si/Zro2 Composites Produced By Squeeze Casting, Qesha Diva Prameshvara, Pipin Indah Lestari, Bondan Tiara Sofyan
Journal of Materials Exploration and Findings
Metal matrix composite (MMC) with 7xxx aluminum matrix is potential for ballistic applications due to the combination of strength, toughness, and light weight. Previous study successfully produced aluminum-based composites with SiC particles which were able to stop type III bullet, however cracks remained on back of the plate. Therefore, in this research, SiC was replaced by zirconia (ZrO2) due to its high fracture toughness. Ti-B grain refiner was added to further improve toughness through grain boundary strengthening mechanism. This research developed 5 vol.% ZrO2 strengthened Al-10Zn-6Mg-2Si composite with addition of Al-5Ti-1B grain refiner produced through squeeze casting …
Molecular Dynamics Insights Into The Structural Behavior And Interactions Of Complex Biological Systems, Shenghan Song
Molecular Dynamics Insights Into The Structural Behavior And Interactions Of Complex Biological Systems, Shenghan Song
Chemistry and Chemical Biology ETDs
All-atom molecular dynamics (MD) simulations are essential for examining the structural and dynamic aspects of proteins at high resolution, complementing experiments limited by resolution, size, and complexity. Advancements in algorithms and hardware have enhanced the role of computational tools in scientific research, allowing for more accurate simulations of proteins with standard residues. However, simulating real biological systems, which include non-standard residues such as lipid membranes, remains challenging despite the assistance of tools like CHARMM-GUI. My research initially focused on simulating the PICK1 BAR dimer using steered MD simulations to investigate its structure and dynamics. Simulation works expanded to include systems …
Advancing Coupled Cluster Methods: Tensor Factorization And Analytic Gradient Implementation, Tingting Zhao
Advancing Coupled Cluster Methods: Tensor Factorization And Analytic Gradient Implementation, Tingting Zhao
Chemistry Theses and Dissertations
With the rapid advancement of computing capabilities, computational chemistry has become increasingly indispensable in both experiment design and the interpretation of experimental outcomes. Wave-function-based quantum mechanistic methods are highly sought after for their ability to provide high-accuracy data and their potential for systematic improvement. However, to extend their applicability to larger molecules, it is essential to employ rank-reducing approximations to these methods. This dissertation dedicates Chapters Three and Four to the development of rank-reduced methodologies. Additionally, beyond single-point energies, molecular geometries and properties of molecule-excited states hold paramount importance across diverse fields of chemistry. Hence, Chapter Five presents the work …
Comparison Of Various Theoretical Measures Of Aromaticity Within Monosubstituted Benzene, Caleb K. Swain, Steve Scheiner
Comparison Of Various Theoretical Measures Of Aromaticity Within Monosubstituted Benzene, Caleb K. Swain, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
The effects of monosubstitution on the aromaticity of benzene are assessed using a number of different quantitative schemes. The ability of the mobile π-electrons to respond to an external magnetic field is evaluated using several variants of the NICS scheme which calculate the shielding of points along the axis perpendicular to the molecule. Another class of measures is related to the drive toward the uniformity of C-C bond lengths and strengths. Several energetic quantities are devised to approximate an aromatic stabilization energy and the tendency of the molecule to maintain planarity. There is a lack of consistency in that the …
Exploring The Complex Landscape Of Proteins: From Intrinsically Disordered Proteins To Peptidomimetics Through Computational Approaches, Tongtong Li
Chemistry and Chemical Biology ETDs
Protein function is closely related to their three-dimensional structures. However, some proteins lack a well-defined structure, so-called intrinsically disordered proteins (IDPs). They prefer to interconvert among different conformations in isolation and undergo a disorder-to-order transition upon binding to a partner. IDPs or proteins with intrinsically disordered regions (IDRs), constituting a large portion of the human proteome, are involved in many cellular activities and are therefore highly relevant to our health. In my dissertation, I used computational methods to systematically study systems including dynamic proteins, disordered proteins in complex with their targets, and synthetic peptidomimetics to reveal the unique physical properties …
Cleaner, Green Oxidation Chemistry: Development Of New Oxoammonium- And Nitroxide- Mediated Transformations, Katrina Doherty
Cleaner, Green Oxidation Chemistry: Development Of New Oxoammonium- And Nitroxide- Mediated Transformations, Katrina Doherty
Honors Scholar Theses
This work investigates various key oxidation and oxidative functionalization reactions that occur using a bench-stable nitroxide and its oxoammonium nitrate salt congener. Such transformations include amidation of aldehydes to acyl azoles or hexafluoroisopropyl esters and oxidation of alcohols to ketones or aldehydes. These transformations are key, everyday reactions within organic chemistry, and the aim to make them cleaner and greener is essential to the future of chemistry. Novel compounds produced by these green methods will also be discussed, as well as the results of a scale-up protocol showing the efficacy of the reactions on a process chemistry level. As an …