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Articles 9211 - 9240 of 302419

Full-Text Articles in Physical Sciences and Mathematics

Binding Interactions Of Biologically Relevant Molecules Studied Using Surface-Modified And Nanostructured Surfaces, Palak Sondhi Nov 2023

Binding Interactions Of Biologically Relevant Molecules Studied Using Surface-Modified And Nanostructured Surfaces, Palak Sondhi

Dissertations

This research focuses on the field of surface nanobioscience, wherein different nanosurfaces that will be used as working electrodes in the electrochemical cell are manufactured and surface modified to understand the critical binding interactions between biologically significant molecules like proteins, carbohydrates, small drug molecules, and glycoproteins. This research is essential if we are to determine whether a synthetic molecule can serve as a therapeutic candidate or diagnose a disease in its early stages. In order to fully understand the binding interactions, the study begins with defining some of the fundamental concepts, principles, and analytical tools for biosensing.

Afterwards, we addressed …


Impacts Of Hydrophobic Mismatch On Antimicrobial Peptide Efficacy And Bilayer Permeabilization., Steven Meier, Zachary M Ridgway, Angela L Picciano, Gregory A. Caputo Nov 2023

Impacts Of Hydrophobic Mismatch On Antimicrobial Peptide Efficacy And Bilayer Permeabilization., Steven Meier, Zachary M Ridgway, Angela L Picciano, Gregory A. Caputo

College of Science & Mathematics Departmental Research

Antimicrobial resistance continues to be a major threat to world health, with the continued emergence of resistant bacterial strains. Antimicrobial peptides have emerged as an attractive option for the development of novel antimicrobial compounds in part due to their ubiquity in nature and the general lack of resistance development to this class of molecules. In this work, we analyzed the antimicrobial peptide C18G and several truncated forms for efficacy and the underlying mechanistic effects of the sequence truncation. The peptides were screened for antimicrobial efficacy against several standard laboratory strains, and further analyzed using fluorescence spectroscopy to evaluate binding to …


Measurement Of Additional Radiation In The Initial-State-Radiation Processes E+E-Μ+Μ- Y And E+E-+- Y At Babar, J. P. Lees, V. Poireau, V. Tisserand, E. Grauges, A. Palano, G. Eigen, D. N. Brown, Yu. G. Kolomensky, M. Fritsch, H. Koch, R. Cheaib, C. Hearty, T. S. Mattison, J. A. Mckenna, R. Y. So, V. E. Blinov, A. R. Buzykaev, V. P. Druzhinin, E. A. Kozyrev, Milind Purohit, Et. Al. Nov 2023

Measurement Of Additional Radiation In The Initial-State-Radiation Processes E+E- →Μ+Μ- Y And E+E- → ℼ+ℼ- Y At Babar, J. P. Lees, V. Poireau, V. Tisserand, E. Grauges, A. Palano, G. Eigen, D. N. Brown, Yu. G. Kolomensky, M. Fritsch, H. Koch, R. Cheaib, C. Hearty, T. S. Mattison, J. A. Mckenna, R. Y. So, V. E. Blinov, A. R. Buzykaev, V. P. Druzhinin, E. A. Kozyrev, Milind Purohit, Et. Al.

Faculty Publications

A dedicated measurement of additional radiation in e+e → µ+µγ and e+eπ+πγ initial-state-radiation events is presented using the full BABAR data sample. For the first time results are presented at next-to- and next-to-next-to-leading order, with one and two additional photons, respectively, for radiation from the initial and final states. Comparison with predictions from PHOKHARA and AFKQED Monte Carlo generators is performed, revealing discrepancies in the one-photon rates and angular distributions for the former. This disagreement has a negligible effect on the BABAR measurement of …


Migrating 120,000 Legacy Publications From Several Systems Into A Current Research Information System Using Advanced Data Wrangling Techniques, Yrjö Lappalainen, Matti Lassila, Tanja Heikkilä, Jani Nieminen, Tapani Lehtilä Nov 2023

Migrating 120,000 Legacy Publications From Several Systems Into A Current Research Information System Using Advanced Data Wrangling Techniques, Yrjö Lappalainen, Matti Lassila, Tanja Heikkilä, Jani Nieminen, Tapani Lehtilä

All Works

This article describes a complex CRIS (current research information system) implementation project involving the migration of around 120,000 legacy publication records from three different systems. The project, undertaken by Tampere University, encountered several challenges in data diversity, data quality, and resource allocation. To handle the extensive and heterogenous dataset, innovative approaches such as machine learning techniques and various data wrangling tools were used to process data, correct errors, and merge information from different sources. Despite significant delays and unforeseen obstacles, the project was ultimately successful in achieving its goals. The project served as a valuable learning experience, highlighting the importance …


Functional Aggregation Of Cell-Free Proteins Enables Fungal Ice Nucleation, Ralph Schwidetzky, Ingrid De Almeida Ribeiro, Nadine Bothen, Anna T. Backes, Arthur L. Devries, Mischa Bonn, Janine Fröhlich-Nowoisky, Valeria Molinero, Konrad Meister Nov 2023

Functional Aggregation Of Cell-Free Proteins Enables Fungal Ice Nucleation, Ralph Schwidetzky, Ingrid De Almeida Ribeiro, Nadine Bothen, Anna T. Backes, Arthur L. Devries, Mischa Bonn, Janine Fröhlich-Nowoisky, Valeria Molinero, Konrad Meister

Chemistry and Biochemistry Faculty Publications and Presentations

Biological ice nucleation plays a key role in the survival of cold-adapted organisms. Several species of bacteria, fungi, and insects produce ice nucleators (INs) that enable ice formation at temperatures above −10 °C. Bacteria and fungi produce particularly potent INs that can promote water crystallization above −5 °C. Bacterial INs consist of extended protein units that aggregate to achieve superior functionality. Despite decades of research, the nature and identity of fungal INs remain elusive. Here, we combine ice nucleation measurements, physicochemical characterization, numerical modeling, and nucleation theory to shed light on the size and nature of the INs from the …


Impact Of Climate Change On Surgery: A Scoping Review To Define Existing Knowledge And Identify Gaps, Tina Bharani, Rebecca Achey, Harris Jamal, Alexis Cherry, Malcolm K. Robinson, Guy J. Maddern, Deirdre K. Tobias, Divyansh Agarwal Nov 2023

Impact Of Climate Change On Surgery: A Scoping Review To Define Existing Knowledge And Identify Gaps, Tina Bharani, Rebecca Achey, Harris Jamal, Alexis Cherry, Malcolm K. Robinson, Guy J. Maddern, Deirdre K. Tobias, Divyansh Agarwal

Department of Surgery Faculty Papers

With climate change accelerated at a worrisome rate, global warming also will have implications for surgery and surgical practice. The goal of this current study was to systematically survey the literature and better understand how climate change has affected surgical disease burden, surgical care delivery, and surgical outcomes. We performed a comprehensive scoping review, screening 3334 unique citations from three databases – 1766 from Embase, 1329 from Pubmed and 239 from Scopus – to identify studies that had associated climate change with surgery. After systematic searching, quality appraisal, and data extraction, we synthesized findings from qualitative and quantitative studies. Twenty-six …


Dispensing With Humans In Human-Computer Interaction Research, Courtni L. Byun Nov 2023

Dispensing With Humans In Human-Computer Interaction Research, Courtni L. Byun

Theses and Dissertations

Machine Learning models have become more advanced than could have been supposed even a few years ago, often surpassing human performance on many tasks. Large language models (LLM) can produce text indistinguishable from human-produced text. This begs the question, how necessary are humans - even for tasks where humans appear indispensable? Qualitative Analysis (QA) is integral to human-computer interaction research, requiring both human-produced data and human analysis of that data to illuminate human opinions about and experiences with technology. We use GPT-3 and ChatGPT to replace human analysis and then to dispense with human-produced text altogether. We find GPT-3 is …


Evaluation Of Iron Element By New Cpe Method And (Icp-Ms) In The Wastewater Of The Lifting And Treatment Stations, Mohammed Nasser Hussain, Ahmed Fadhil Khudhair, Hussain Jawad Ahmed Nov 2023

Evaluation Of Iron Element By New Cpe Method And (Icp-Ms) In The Wastewater Of The Lifting And Treatment Stations, Mohammed Nasser Hussain, Ahmed Fadhil Khudhair, Hussain Jawad Ahmed

Al-Bahir Journal for Engineering and Pure Sciences

A new micell-mediated phase separation technique has been created to preconcentrate levels of iron before measuring it using a UV-Vis spectrophotometer. The method is based on the extraction of iron from the 1-Nitroso-2- naphthol reagent using Triton X-114 in a cloud point extraction procedure, where the method's ideal conditions were attained. 0.2 mL of Triton X-114, 2.887 mmol. L-1 of 1-Nitroso-2-naphthol reagent, pH = 8, 60 ºC. The Iron detection limit for the method is 0.05 µg. mL-1, and the RSD% is 4.728 µg. mL-1. Linearity was maintained in the iron concentration range of 0.25 to 16 µg. mL-1. Furthermore, …


11.13.2023, Liz Williamson Nov 2023

11.13.2023, Liz Williamson

ORSP Newsletter

No abstract provided.


Development Of Antibacterial Neural Stimulation Electrodes Via Hierarchical Surface Restructuring And Atomic Layer Deposition., Henna Khosla, Wesley Seche, Daniel Ammerman, Sahar Elyahoodayan, Gregory A. Caputo, Jeffrey Hettinger, Shahram Amini, Gang Feng Nov 2023

Development Of Antibacterial Neural Stimulation Electrodes Via Hierarchical Surface Restructuring And Atomic Layer Deposition., Henna Khosla, Wesley Seche, Daniel Ammerman, Sahar Elyahoodayan, Gregory A. Caputo, Jeffrey Hettinger, Shahram Amini, Gang Feng

College of Science & Mathematics Departmental Research

Miniaturization and electrochemical performance enhancement of electrodes and microelectrode arrays in emerging long-term implantable neural stimulation devices improves specificity, functionality, and performance of these devices. However, surgical site and post-implantation infections are amongst the most devastating complications after surgical procedures and implantations. Additionally, with the increased use of antibiotics, the threat of antibiotic resistance is significant and is increasingly being recognized as a global problem. Therefore, the need for alternative strategies to eliminate post-implantation infections and reduce antibiotic use has led to the development of medical devices with antibacterial properties. In this work, we report on the development of electrochemically …


Towards Understanding The Geospatial Skills Of Chatgpt: Taking A Geographic Information Systems (Gis) Exam, Peter Mooney, Wencong Cui, Boyuan Guan, Levente Juhasz Nov 2023

Towards Understanding The Geospatial Skills Of Chatgpt: Taking A Geographic Information Systems (Gis) Exam, Peter Mooney, Wencong Cui, Boyuan Guan, Levente Juhasz

GIS Center

This paper examines the performance of ChatGPT, a large language model (LLM), in a geographic information systems (GIS) exam. As LLMs like ChatGPT become increasingly prevalent in various domains, including education, it is important to understand their capabilities and limitations in specialized subject areas such as GIS. Human learning of spatial concepts significantly differs from LLM training methodologies. Therefore, this study aims to assess ChatGPT's performance and ability to grasp geospatial concepts by challenging it with a real GIS exam. By analyzing ChatGPT's responses and evaluating its understanding of GIS principles, we gain insights into the potential applications and challenges …


Gvcs And Environmental Sustainability In Mena: Do Digitalization And Institutions Make A Difference?, Suzanna Elmassah, Eslam A. Hassanein Nov 2023

Gvcs And Environmental Sustainability In Mena: Do Digitalization And Institutions Make A Difference?, Suzanna Elmassah, Eslam A. Hassanein

All Works

The advent of digitalization has brought about profound changes in the global value chain, raising significant concerns about environmental sustainability. However, the environmental consequences resulting from the interplay between global value chain participation and digitalization have not been adequately explored, particularly in the Middle East and North Africa region (MENA). To address this gap, our research delves into the impact of global value chain participation on environmental sustainability in 15 MENA countries from 1996 to 2018. We also investigate the moderating effects of two critical policy variables: digitization and institutional quality, employing the SYS-GMM Panel method and Random Effects method. …


Draft Final 2023 Residential Metals Abatement Program (Rmap) Whitehall Borrow Submittal, Pioneer Technical Services, Inc. Nov 2023

Draft Final 2023 Residential Metals Abatement Program (Rmap) Whitehall Borrow Submittal, Pioneer Technical Services, Inc.

Silver Bow Creek/Butte Area Superfund Site

No abstract provided.


Draft Final 2023 Butte Priority Soils Operable Unit Type B Borrow Material Submittal #1, Pioneer Technical Services, Inc. Nov 2023

Draft Final 2023 Butte Priority Soils Operable Unit Type B Borrow Material Submittal #1, Pioneer Technical Services, Inc.

Silver Bow Creek/Butte Area Superfund Site

No abstract provided.


Cost Analysis Of Adsorption Based Air Capture Of Co2, Mona Muzammil, Muzammil Arshad, Muazzam Arshad Nov 2023

Cost Analysis Of Adsorption Based Air Capture Of Co2, Mona Muzammil, Muzammil Arshad, Muazzam Arshad

Chemistry Faculty Publications and Presentations

Carbon dioxide (CO2) capture and conversion to value added products, such as chemicals, polymers, and carbon-based fuels represents a promising approach to transform a potential threat to the environment into a value-added product for long term sustainability. Emerging Carbon Capture Technologies: Towards a Sustainable Future provides a multidisciplinary view of the research that is being carried out in this field, covering materials and processes for CO2 capture and utilization and including a broad discussion of the impact of novel technologies in carbon capture on the energy landscape, society and climate. Of interest to students, researchers and professionals in industries related …


Youth In Danger And Students At Risk Of Dropping Out, Mamoona Muzammil, Muzammil Arshad Nov 2023

Youth In Danger And Students At Risk Of Dropping Out, Mamoona Muzammil, Muzammil Arshad

Chemistry Faculty Publications and Presentations

Bullying is any unwanted aggressive behavior(s) by another youth or group of youth that involves an observed or perceived power imbalance and is repeated multiple times or is highly likely to be repeated. Bullying may inflict harm or distress on the targeted youth including physical, psychological, social, or educational harm. Bullying can lead to fear of school, absenteeism, and stunted academic progress, which in turn are precursors to dropping out of school.

  • Effects of Bullying on Students Long lasting effects
  • School Dropout.
  • Lack of Concentration
  • Reduced Motivation
  • Less Class Participation
  • Less Attendance Lower Academic Achievement

Student Dropouts

The increase in …


Building A Diverse Cybersecurity Workforce: A Study On Attracting Learners With Varied Educational Backgrounds, Mubashrah Saddiqa, Kristian Helmer Kjær Larsen1 Helmer Kjær Larsen, Robert Nedergaard Nielsen, Jens Myrup Pedersen Nov 2023

Building A Diverse Cybersecurity Workforce: A Study On Attracting Learners With Varied Educational Backgrounds, Mubashrah Saddiqa, Kristian Helmer Kjær Larsen1 Helmer Kjær Larsen, Robert Nedergaard Nielsen, Jens Myrup Pedersen

Journal of Cybersecurity Education, Research and Practice

Cybersecurity has traditionally been perceived as a highly technical field, centered around hacking, programming, and network defense. However, this article contends that the scope of cybersecurity must transcend its technical confines to embrace a more inclusive approach. By incorporating various concepts such as privacy, data sharing, and ethics, cybersecurity can foster diversity among audiences with varying educational backgrounds, thereby cultivating a richer and more resilient security landscape. A more diverse cybersecurity workforce can provide a broader range of perspectives, experiences, and skills to address the complex and ever-evolving threats of the digital age. The research focuses on enhancing cybersecurity education …


Inhibition Of Chromium(Iii) Oxidation Through Manganese(Iv) Oxide Passivation And Iron(Ii) Abiotic Reduction, Miranda L. Aiken, Macon J. Abernathy, Michael V. Schaefer, Ilkeun Lee, Samantha C. Ying Nov 2023

Inhibition Of Chromium(Iii) Oxidation Through Manganese(Iv) Oxide Passivation And Iron(Ii) Abiotic Reduction, Miranda L. Aiken, Macon J. Abernathy, Michael V. Schaefer, Ilkeun Lee, Samantha C. Ying

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Manganese (Mn) oxides are strong oxidants that are ubiquitous in soils and can oxidize redox-active metals, including chromium (Cr). In soil environments, trivalent chromium (Cr(III)) is a benign, immobile micronutrient, whereas the hexavalent Cr(VI) form is present as a highly mobile, toxic chromate oxyanion. Although many studies have characterized the capacity of Mn(III/IV) oxides to oxidize Cr(III) to toxic Cr(VI), the oxidative capacity of Mn oxides in the presence of potentially passivating soil constituents, specifically reduced soluble iron (Fe(II)aq), remains unresolved. We hypothesized that chemical processes at redox interfaces, such as diffusion-limited environments within soil aggregates, can lead to decreased …


Inconsistent Correlation And Momenta: A New Approach To Portfolio Allocation, David Kercher Nov 2023

Inconsistent Correlation And Momenta: A New Approach To Portfolio Allocation, David Kercher

Theses and Dissertations

Correlated stocks should, in equilibrium, have correlated momenta, but in practice momenta do not always correlate. We use short-term inconsistencies between correlations and momenta to predict price corrections, produce more meaningful investment indicators, and improve upon accepted investing strategies. In particular, our approaches integrate inconsistencies within an entire security class rather than relying only on individual or pairwise security data. We use this theory to improve upon not only the standard momentum portfolio but also Pair Trading and Momentum Reversion methods. This results in three strategies for portfolio allocation that outperforms overlying indices and market benchmarks by 5%-10% in annual …


Translation Speed Influence On Tropical Cyclone Storm Tide And Surge Generation Along The Gulf Of Mexico Coast, Samantha L. Camarda Nov 2023

Translation Speed Influence On Tropical Cyclone Storm Tide And Surge Generation Along The Gulf Of Mexico Coast, Samantha L. Camarda

LSU Master's Theses

This research examines tropical cyclone translation speed as a factor in storm tide and surge height upon landfall on the United States Gulf Coast. Understanding the effect of translation speed on peak storm tide/surge height is needed to better prepare for and predict future damage from tropical cyclone events. Tropical cyclone data are taken from hourly interpolated best-track HURDAT2 data from 1970–2021. This study uses the HURDAT2 hourly interpolated observation data points (24-hours) pre-landfall to landfall. Translation speed is calculated based on the distance traversed between hourly points. Peak storm tide and storm surge data are taken from SURGEDAT from …


A Parallel Algorithm For Updating A Multi-Objective Shortest Path In Large Dynamic Networks, Arindam Khanda, S. M. Shovan, Sajal K. Das Nov 2023

A Parallel Algorithm For Updating A Multi-Objective Shortest Path In Large Dynamic Networks, Arindam Khanda, S. M. Shovan, Sajal K. Das

Computer Science Faculty Research & Creative Works

In dynamic networks, where continuous topological changes are prevalent, it becomes paramount to find and update different graph properties without the computational burden of recalculating from the ground up. However finding or updating a multi-objective shortest path (MOSP) in such a network is challenging, as it involves simultaneously optimizing multiple (conflicting) objectives. In light of this, our paper focuses on shortest path search and proposes parallel algorithms tailored specifically for large incremental graphs. We first present an efficient algorithm that updates the single-objective shortest path (SOSP) whenever a new set of edges are introduced. Leveraging this SOSP update algorithm, we …


Enhancing Academic Library Service Delivery Using Artificial Intelligence (Ai), Omolabake Akinyemi Nov 2023

Enhancing Academic Library Service Delivery Using Artificial Intelligence (Ai), Omolabake Akinyemi

Library Philosophy and Practice (e-journal)

Academic libraries are crucial parts of educational establishments coz they give lecturers and students access to a wealth of knowledge resources. dis article examines how artificial intelligence (AI) can change academic libraries and raise teh calibre and TEMPeffectiveness of service delivery in reference, circulation, cataloguing and classification to meet teh changing needs of library users. Examples of AI applications in academic libraries are given in teh study. Teh study explores teh possible benefits of AI in academic library and impediments to its integration. Teh study concludes dat teh use of AI in academic libraries is a big step toward better …


Accountability Responsibility As An Instrument For Performance Measurement, Burhan Rexhepi B.R Nov 2023

Accountability Responsibility As An Instrument For Performance Measurement, Burhan Rexhepi B.R

International Journal of Business and Technology

This paper addresses the role and importance of accounting information, in particular liability accounting and the impact of liability centers on the success of the enterprise. The success of business decision making is closely linked to the quality and accuracy of accounting information. Every entity, regardless of ownership, size and form of legal organization, the capital structure exists and functions to achieve its objectives.

We live in a time of great changes in external environmental factors, which impose the need to know modern methods and models for running a business. However, the main basis of business success depends on the …


Types Of Financial And Economic Crisis, Burhan R. Rexhepi B.R Nov 2023

Types Of Financial And Economic Crisis, Burhan R. Rexhepi B.R

International Journal of Business and Technology

Financial crises have caused much debate among different economists. They have attempted to explore any possibility of detecting and preventing crises before they cause the damages that will require way more time and energy to repair the situation and bring the economies back on the right track of sustainable development. The purpose of this study is to analyze different types of financial crises that have affected the economies of the world in order to draw lessons from their experiences. Analysis of this study is divided into four types of financial crises: Banking crisis, speculative bubbles and the market failures, international …


An Outlook Of Factoring Industry In The World And In Kosovo, Burhan R. Rexhepi B.R Nov 2023

An Outlook Of Factoring Industry In The World And In Kosovo, Burhan R. Rexhepi B.R

International Journal of Business and Technology

Factoring is the most appropriate one for both bank and SMEs as it is considering a method of raising short- term working capital for enterprise by exchanging its A/R, not collateral focused and not adding any liability into their balance sheet. Moreover, factoring is a comprehensive financial service that includes not only financing but also credit protection, accounts receivable bookkeeping and collection services. Factoring not only brings benefit to CBs as a new service for diversification and increasing turnover but also supports SMEs to access financing for roll-up their business and gaining profit from achieving advantages of competitiveness. Although it …


Electrochemical Degradation Of Methylene Blue With Seawater And Pb/Pbo2 Electrodes From Battery Waste, Gunawan Gunawan, N. B. Adiwibawa Prasetya, Didik Setiyo Widodo, Roni Adi Wijaya Nov 2023

Electrochemical Degradation Of Methylene Blue With Seawater And Pb/Pbo2 Electrodes From Battery Waste, Gunawan Gunawan, N. B. Adiwibawa Prasetya, Didik Setiyo Widodo, Roni Adi Wijaya

Karbala International Journal of Modern Science

Electrochemical degradation of methylene blue (MB) dye with seawater electrolyte using lead and lead oxide (Pb/PbO2) electrodes from waste batteries has been successfully conducted. Characterization of battery waste, the effectiveness of dye degradation, sodium hypochlorite (NaOCl) concentration, dissolved oxygen (DO) level, reaction mechanism, the effect of time variation (15, 30, 45, and 60 minutes), and voltage variation (0, 1, 2, 3, 4, and 5 volts) were observed. Characterization showed results by the characteristics of Pb and PbO2 confirmed by X-ray diffractometer (XRD) result-ing in 2θ peaks of Pb at 31.36, 36.38, 52.26, 62.36, 65.38º and 2θ (β-PbO2) at 25.4, 32.0, …


Legendre Pairs Of Lengths ℓ ≡ 0 (Mod 5), Ilias S. Kotsireas, Christopher Koutschan, Dursun Bulutoglu, David M. Arquette, Jonathan S. Turner, Kenneth J. Ryan Nov 2023

Legendre Pairs Of Lengths ℓ ≡ 0 (Mod 5), Ilias S. Kotsireas, Christopher Koutschan, Dursun Bulutoglu, David M. Arquette, Jonathan S. Turner, Kenneth J. Ryan

Faculty Publications

By assuming a type of balance for length ℓ = 87 and nontrivial subgroups of multiplier groups of Legendre pairs (LPs) for length ℓ = 85 , we find LPs of these lengths. We then study the power spectral density (PSD) values of m compressions of LPs of length 5 m . We also formulate a conjecture for LPs of lengths ℓ ≡ 0 (mod 5) and demonstrate how it can be used to decrease the search space and storage requirements for finding such LPs. The newly found LPs decrease the number of integers in the range ≤ 200 for …


A Computational Approach For Mapping Electrochemical Activity Of Multi-Principal Element Alloys, Jodie A. Yuwono, Xinyu Li, Tyler D. Dolezal, Adib J. Samin, Javen Qinfeng Shi, Zhipeng Li, Nick Birbilis Nov 2023

A Computational Approach For Mapping Electrochemical Activity Of Multi-Principal Element Alloys, Jodie A. Yuwono, Xinyu Li, Tyler D. Dolezal, Adib J. Samin, Javen Qinfeng Shi, Zhipeng Li, Nick Birbilis

Faculty Publications

Multi principal element alloys (MPEAs) comprise an atypical class of metal alloys. MPEAs have been demonstrated to possess several exceptional properties, including, as most relevant to the present study a high corrosion resistance. In the context of MPEA design, the vast number of potential alloying elements and the staggering number of elemental combinations favours a computational alloy design approach. In order to computationally assess the prospective corrosion performance of MPEA, an approach was developed in this study. A density functional theory (DFT) – based Monte Carlo method was used for the development of MPEA ‘structure’; with the AlCrTiV alloy used …


Relation Between Halogen Bond Strength And Ir And Nmr Spectroscopic Markers, Akhtam Amonov, Steve Scheiner Nov 2023

Relation Between Halogen Bond Strength And Ir And Nmr Spectroscopic Markers, Akhtam Amonov, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

The relationship between the strength of a halogen bond (XB) and various IR and NMR spectroscopic quantities is assessed through DFT calculations. Three different Lewis acids place a Br or I atom on a phenyl ring; each is paired with a collection of N and O bases of varying electron donor power. The weakest of the XBs display a C–X bond contraction coupled with a blue shift in the associated frequency, whereas the reverse trends occur for the stronger bonds. The best correlations with the XB interaction energy are observed with the NMR shielding of the C atom directly bonded …


Synthetic Studies Of Potential New Ketogenic Molecules, Mohammad Nazmus Sakib Nov 2023

Synthetic Studies Of Potential New Ketogenic Molecules, Mohammad Nazmus Sakib

USF Tampa Graduate Theses and Dissertations

The ketogenic diet has gained popularity in the past few decades among people and physicians due to its various health benefits. A significant amount of research has been done for the modification of the original ketogenic diet and investigation of its potential health benefits. However, synthesis of novel ketogenic compounds as a dietary supplement has not received the same level of attention. That is the primary objective of this research project. The first chapter of this manuscript describes the synthesis of various short and medium chain esters of different polyols that have been done so far, and areas of their …