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Articles 31 - 60 of 821

Full-Text Articles in Physical Sciences and Mathematics

Epitaxial Single-Domain Cu-Btc Metal-Organic Framework Thin Films And Foils By Electrochemical Conversion Of Cuprous Oxide, Xiaoting Zhang, Bin Luo, Avishek Banik, John Z. Tubbesing, Jay A. Switzer Apr 2023

Epitaxial Single-Domain Cu-Btc Metal-Organic Framework Thin Films And Foils By Electrochemical Conversion Of Cuprous Oxide, Xiaoting Zhang, Bin Luo, Avishek Banik, John Z. Tubbesing, Jay A. Switzer

Chemistry Faculty Research & Creative Works

Metal-Organic Frameworks (MOFs) Are an Important Class of Crystalline Porous Materials with Extensive Chemical and Structural Merits. However, the Fabrication of MOF Thin Films Oriented Along All Crystallographic Axes to Achieve Well-Aligned Nanopores and Nanochannels with Uniform Apertures Remains a Challenge. Here, We Achieved Highly Crystalline Single-Domain MOF Thin Films with the [111] Out-Of-Plane Orientation by Electrochemical Conversion of Cuprous Oxide. Copper(II)-Benzene-1,3,5-Tricarboxylate, Cu3(BTC)2 (Referred to as Cu-BTC), is a Well-Known Metal-Organic Open Framework Material with a Cubic Crystal System. Epitaxial Cu-BTC(111) Thin Films Were Manufactured by Electrochemical Oxidation of Cu2O(111) Films Electrodeposited on Single-Crystal Au(111). …

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Molecular Cluster Complex Of High-Valence Chromium Selenide Carbonyl As Effective Electrocatalyst For Water Oxidation, Ibrahim Munkaila Abdullahi, Manashi Nath Apr 2023

Molecular Cluster Complex Of High-Valence Chromium Selenide Carbonyl As Effective Electrocatalyst For Water Oxidation, Ibrahim Munkaila Abdullahi, Manashi Nath

Chemistry Faculty Research & Creative Works

Developing Simple, Affordable, and Environmentally Friendly Water Oxidation Electrocatalysts with High Intrinsic Activity and Low overpotential Continues to Be an Area of Intense Research. in This Article, a Trichromium Diselenide Carbonyl Cluster Complex (Et4N)2[Se2Cr3(CO)10], with a Unique Bonding Structure Comprising Bridging Se Groups, Has Been Identified as a Promising Electrocatalyst for Oxygen Evolution Reaction (OER). This Carbonyl Cluster Exhibits a Promising overpotential of 310 MV and a Low Tafel Slope of 82.0 MV Dec−1 at 10 MAcm−2, with Superior Durability in an Alkaline Medium, for a Prolonged …

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Rage Inhibitors In Neurodegenerative Diseases, V. Prakash Reddy, Puspa Aryal, Pallavi Soni Apr 2023

Rage Inhibitors In Neurodegenerative Diseases, V. Prakash Reddy, Puspa Aryal, Pallavi Soni

Chemistry Faculty Research & Creative Works

Nonenzymatic Reactions of Reducing Sugars with Primary Amino Groups of Amino Acids, Proteins, and Nucleic Acids, Followed by Oxidative Degradations Would Lead to the Formation of Advanced Glycation Endproducts (AGEs). the AGEs Exert Multifactorial Effects on Cell Damage Leading to the Onset of Neurological Disorders. the Interaction of AGEs with the Receptors for Advanced Glycation Endproducts (RAGE) Contribute to the Activation of Intracellular Signaling and the Expression of the Pro-Inflammatory Transcription Factors and Various Inflammatory Cytokines. This Inflammatory Signaling Cascade is Associated with Various Neurological Diseases, Including Alzheimer's Disease (AD), Secondary Effects of Traumatic Brain Injury (TBI), Amyotrophic Lateral Sclerosis …

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Sharprazor: Automatic Removal Of Hair And Ruler Marks From Dermoscopy Images, Reda Kasmi, Jason Hagerty, Reagan Harris Young, Norsang Lama, Januka Nepal, Jessica Miinch, William V. Stoecker, R. Joe Stanley Apr 2023

Sharprazor: Automatic Removal Of Hair And Ruler Marks From Dermoscopy Images, Reda Kasmi, Jason Hagerty, Reagan Harris Young, Norsang Lama, Januka Nepal, Jessica Miinch, William V. Stoecker, R. Joe Stanley

Mechanical and Aerospace Engineering Faculty Research & Creative Works

Background: The removal of hair and ruler marks is critical in handcrafted image analysis of dermoscopic skin lesions. No other dermoscopic artifacts cause more problems in segmentation and structure detection. Purpose: The aim of the work is to detect both white and black hair, artifacts and finally inpaint correctly the image. Method: We introduce a new algorithm: SharpRazor, to detect hair and ruler marks and remove them from the image. Our multiple-filter approach detects hairs of varying widths within varying backgrounds, while avoiding detection of vessels and bubbles. The proposed algorithm utilizes grayscale plane modification, hair enhancement, segmentation using tri-directional …

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Synthesis Of Enantiomers Of Chiral Ester Derivatives Containing An Amide Group And Their Chiral Recognition By ¹H Nmr Spectroscopy, Yan Lin Li, Hong Mei Zhao, Yu Qing Ren, Meng Qiu, Hai Tong Zhang, Guang Peng Gao, Li Zheng, Pericles Stavropoulos, Lin Ai Feb 2023

Synthesis Of Enantiomers Of Chiral Ester Derivatives Containing An Amide Group And Their Chiral Recognition By ¹H Nmr Spectroscopy, Yan Lin Li, Hong Mei Zhao, Yu Qing Ren, Meng Qiu, Hai Tong Zhang, Guang Peng Gao, Li Zheng, Pericles Stavropoulos, Lin Ai

Chemistry Faculty Research & Creative Works

Enantiomers of Chiral Ester Derivatives Containing an Amide Group and Possessing One or Two Stereogenic Centers Were Prepared from L- and D-Α-Amino Acids, and Glycine with (S)- and (R)-Mandelic Acid for Probing their Chiral Recognition as a New Class of Chiral Guests by 1H NMR Spectroscopy, Since Chiral Ester Derivatives Have Been Rarely Used as Chiral Substrates for Chiral Recognition by 1H NMR Technology. the Results Indicated that These Chiral Ester Derivatives Have Been Successfully Differentiated in the Presence of Tetraaza Macrocyclic Chiral Solvating Agents (TAMCSAs) 1 A–1 C. in Order to Better Understand their Chiral Discriminating Behavior, Job Plots, …

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Perspectives Of 2d Mxene Tribology, Andreas Rosenkranz, Maria Clelia Righi, Anirudha V. Sumant, Babak Anasori, Vadym Mochalin Feb 2023

Perspectives Of 2d Mxene Tribology, Andreas Rosenkranz, Maria Clelia Righi, Anirudha V. Sumant, Babak Anasori, Vadym Mochalin

Chemistry Faculty Research & Creative Works

The Large and Rapidly Growing Family of 2D Early Transition Metal Carbides, Nitrides, and Carbonitrides (MXenes) Raises Significant Interest in the Materials Science and Chemistry of Materials Communities. Discovered a Little More Than a Decade Ago, MXenes Have Already Demonstrated Outstanding Potential in Various Applications Ranging from Energy Storage to Biology and Medicine. the Past Two Years Have Witnessed Increased Experimental and Theoretical Efforts toward Studying MXenes' Mechanical and Tribological Properties When Used as Lubricant Additives, Reinforcement Phases in Composites, or Solid Lubricant Coatings. Although Research on the Understanding of the Friction and Wear Performance of MXenes under Dry and …

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Coreflooding Evaluation Of Fiber-Assisted Recrosslinkable Preformed Particle Gel Using An Open Fracture Model, Shuda Zhao, Ali Al Brahim, Junchen Liu, Baojun Bai, Thomas P. Schuman Feb 2023

Coreflooding Evaluation Of Fiber-Assisted Recrosslinkable Preformed Particle Gel Using An Open Fracture Model, Shuda Zhao, Ali Al Brahim, Junchen Liu, Baojun Bai, Thomas P. Schuman

Geosciences and Geological and Petroleum Engineering Faculty Research & Creative Works

Recrosslinkable Preformed Particle Gels (RPPGs) Have Been Used to Treat the Problem of Void Space Conduits (VSC) and repair the "Short-Circuited" Waterflood in Alaska's West Sak Field. Field Results Showed a 23% Increase in Success Rates over Typical Preformed Particle Gel (PPG) Treatments. in This Paper, We Evaluated Whether Adding Fiber into RPPGs Can Increase the RPPG Plugging Efficiency and Thus Further Improve the Success Rate. We Designed Open Fracture Models to Represent vs.C and Investigated the Effect of Swelling Ratio (SR), Fracture Size, and Fiber Concentration on Gel Injection Pressure, Water Breakthrough Pressure, and Permeability Reduction. Results Show that …

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Improving Automatic Melanoma Diagnosis Using Deep Learning-Based Segmentation Of Irregular Networks, Anand K. Nambisan, Akanksha Maurya, Norsang Lama, Thanh Phan, Gehana Patel, Keith Miller, Binita Lama, Jason Hagerty, Ronald Stanley, William V. Stoecker Feb 2023

Improving Automatic Melanoma Diagnosis Using Deep Learning-Based Segmentation Of Irregular Networks, Anand K. Nambisan, Akanksha Maurya, Norsang Lama, Thanh Phan, Gehana Patel, Keith Miller, Binita Lama, Jason Hagerty, Ronald Stanley, William V. Stoecker

Chemistry Faculty Research & Creative Works

Deep Learning Has Achieved Significant Success in Malignant Melanoma Diagnosis. These Diagnostic Models Are Undergoing a Transition into Clinical Use. However, with Melanoma Diagnostic Accuracy in the Range of Ninety Percent, a Significant Minority of Melanomas Are Missed by Deep Learning. Many of the Melanomas Missed Have Irregular Pigment Networks Visible using Dermoscopy. This Research Presents an Annotated Irregular Network Database and Develops a Classification Pipeline that Fuses Deep Learning Image-Level Results with Conventional Hand-Crafted Features from Irregular Pigment Networks. We Identified and Annotated 487 Unique Dermoscopic Melanoma Lesions from Images in the ISIC 2019 Dermoscopic Dataset to Create a …

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Lysine Crosslinked Polyacrylamide─A Novel Green Polymer Gel For Preferential Flow Control, Tao Song, Baojun Bai, Yugandhara Eriyagama, Thomas P. Schuman Jan 2023

Lysine Crosslinked Polyacrylamide─A Novel Green Polymer Gel For Preferential Flow Control, Tao Song, Baojun Bai, Yugandhara Eriyagama, Thomas P. Schuman

Geosciences and Geological and Petroleum Engineering Faculty Research & Creative Works

Acrylamide-based polymer gels have been applied to control the preferential flow in the subsurface for decades. However, some commonly used crosslinkers, such as Cr (III) and phenol-formaldehyde, are highly toxic and are being phased out because of stringent environmental regulations. This work uses l-lysine as the green crosslinker to produce acrylamide-based polymer gels. This article systematically studied the effect of lysine and polymer concentration, salinity, pH, and temperature on gelation behavior and thermal stability. Besides, the gelation mechanism and crosslinking density were elucidated in this work. A high-permeability sandstone core was used to test the plugging efficiency of this novel …

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Rotation-Inversion Isomerization Of Tertiary Carbamates: Potential Energy Surface Analysis Of Multi-Paths Isomerization Using Boltzmann Statistics, Brian Jameson, Rainer Glaser Jan 2023

Rotation-Inversion Isomerization Of Tertiary Carbamates: Potential Energy Surface Analysis Of Multi-Paths Isomerization Using Boltzmann Statistics, Brian Jameson, Rainer Glaser

Chemistry Faculty Research & Creative Works

Potential energy surface (PES) analyses at the SMD[MP2/6–311++G(d,p)] level and higher-level energies up to MP4(fc,SDTQ) are reported for the fluorinated tertiary carbamate N-ethyl-N-(2,2,2-trifluoroethyl) methyl carbamate (VII) and its parent system N,N-dimethyl methyl carbamate (VI). Emphasis is placed on the analysis of the rotational barrier about the CN carbamate bond and its interplay with the hybridization of the N-lone pair (NLP). All rotational transition state (TS) structures were found by computation of 1D relaxed rotational profiles but only 2D PES scans revealed the rotation-inversion paths in a compelling fashion. We found four unique chiral minima of VII, one pair each of …

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Rotation-Inversion Isomerization Of Tertiary Carbamates: Potential Energy Surface Analysis Of Multi-Paths Isomerization Using Boltzmann Statistics, Brian Jameson, Rainer Glaser Jan 2023

Rotation-Inversion Isomerization Of Tertiary Carbamates: Potential Energy Surface Analysis Of Multi-Paths Isomerization Using Boltzmann Statistics, Brian Jameson, Rainer Glaser

Chemistry Faculty Research & Creative Works

The front cover artwork is provided by Prof. Rainer Glaser's group at the Missouri University of Science and Technology. The image shows one of four potential energy surfaces generated from our rotation-inversion study of tertiary carbamates and highlights two of the eight possible transition state pathways between two ensembles of E- and Z-minima. In the context of synthetic studies of fluorinated carbamates R1 O-CO-N(R2 )CH2 CF3, we unexpectedly observed two sets of 13C NMR quartets for the CF3 group and we needed to understand their origin. Read the full text of the Research Article at …

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Transport And Plugging Performance Evaluation Of A Novel Re-Crosslinkable Microgel Used For Conformance Control In Mature Oilfields With Super-Permeable Channels, Adel Alotibi, T. Song, Baojun Bai, Thomas P. Schuman Jan 2023

Transport And Plugging Performance Evaluation Of A Novel Re-Crosslinkable Microgel Used For Conformance Control In Mature Oilfields With Super-Permeable Channels, Adel Alotibi, T. Song, Baojun Bai, Thomas P. Schuman

Geosciences and Geological and Petroleum Engineering Faculty Research & Creative Works

Preformed particle gels (PPG) have been widely applied in oilfields to control excessive water production. However, PPG has limited success in treating opening features because the particles can be flushed readily during post-water flooding. We have developed a novel micro-sized Re-crosslinkable PPG (micro-RPPG) to solve the problem. The microgel can re-crosslink to form a bulk gel, avoiding being washed out easily. This paper evaluates the novel microgels' transport and plugging performance through super-permeable channels. Micro-RPPG was synthesized and evaluated for this study. Its storage moduli after fully swelling are approximately 82 Pa. The microgel characterization, self-healing process, transportation behavior, and …

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Synthesis, Densification, And Cation Inversion In High Entropy (Co,Cu,Mg,Ni,Zn)Al2o4 Spinel, Cole A. Corlett, Nina Obradovic, Jeremy Lee Watts, Eric W. Bohannan, William Fahrenholtz Jan 2023

Synthesis, Densification, And Cation Inversion In High Entropy (Co,Cu,Mg,Ni,Zn)Al2o4 Spinel, Cole A. Corlett, Nina Obradovic, Jeremy Lee Watts, Eric W. Bohannan, William Fahrenholtz

Materials Science and Engineering Faculty Research & Creative Works

The synthesis, densification behavior, and crystallographic site occupancy were investigated for four different spinel-based ceramics, including a high-entropy spinel (Co0.2Cu0.2Mg0.2Ni0.2 Zn0.2)Al2O4. Each composition was reacted to form a single phase, but analysis of X-ray diffraction patterns revealed differences in cation site occupancy with the high-entropy spinel being nearly fully normal. Densification behavior was investigated and showed that fully dense ceramics could be produced by hot pressing at temperatures as low as 1375°C for all compositions. Vickers' hardness values were at least 10 GPa for all compositions. The …

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Natural Product Co-Metabolism And The Microbiota–Gut–Brain Axis In Age-Related Diseases, Mark Obrenovich, Sandeep Kumar Singh, Yi Li, George Perry, Bushra Siddiqui, Waqas Haq, V. Prakash Reddy Jan 2023

Natural Product Co-Metabolism And The Microbiota–Gut–Brain Axis In Age-Related Diseases, Mark Obrenovich, Sandeep Kumar Singh, Yi Li, George Perry, Bushra Siddiqui, Waqas Haq, V. Prakash Reddy

Chemistry Faculty Research & Creative Works

Complementary alternative medicine approaches are growing treatments of diseases to standard medicine practice. Many of these concepts are being adopted into standard practice and orthomolecular medicine. Age-related diseases, in particular neurodegenerative disorders, are particularly difficult to treat and a cure is likely a distant expectation for many of them. Shifting attention from pharmaceuticals to phytoceuticals and "bugs as drugs" represents a paradigm shift and novel approaches to intervention and management of age-related diseases and downstream effects of aging. Although they have their own unique pathologies, a growing body of evidence suggests Alzheimer's disease (AD) and vascular dementia (VaD) share common …

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Comprehensive Evaluation Of A Novel Re-Crosslinkable Preformed Particle Gel For The Water Management Of Reservoir With Concentrated Divalent Ions, Tao Song, Mohamed Ahdaya, Zhanmiao Zhai, Thomas P. Schuman, Baojun Bai Jan 2023

Comprehensive Evaluation Of A Novel Re-Crosslinkable Preformed Particle Gel For The Water Management Of Reservoir With Concentrated Divalent Ions, Tao Song, Mohamed Ahdaya, Zhanmiao Zhai, Thomas P. Schuman, Baojun Bai

Chemistry Faculty Research & Creative Works

As one of the most widely used technology to ameliorate the reservoir's heterogeneity, polymer gels have been applied for more than 60 years. However, how to plug fractured reservoirs with significant abnormal features, high temperature and high salinity, especially the divalent cations, is still a challenging target. This work systematically evaluated a novel salt-resistant re-crosslinkable preformed particle gel (SR-RPPG) designed for fractured reservoirs with excellent salt resistance (up to 5 % CaCl2). We evaluated the swelling kinetics, thermal stability and plugging efficiency of this SR-RPPG. We assessed the swelling kinetic and re-crosslinking behavior of the SR-RPPG through the …

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Nmr Study Of Co2 Capture By Butylamine And Oligopeptide Kdde In Aqueous Solution: Capture Efficiency And Gibbs Free Energy Of The Capture Reaction As A Function Of Ph**, Kaidi Yang, Joseph Schell, Fabio Gallazzi, Wei Wycoff, Rainer Glaser Jan 2023

Nmr Study Of Co2 Capture By Butylamine And Oligopeptide Kdde In Aqueous Solution: Capture Efficiency And Gibbs Free Energy Of The Capture Reaction As A Function Of Ph**, Kaidi Yang, Joseph Schell, Fabio Gallazzi, Wei Wycoff, Rainer Glaser

Chemistry Faculty Research & Creative Works

We Have Been Interested in the Development of Rubisco-Based Biomimetic Systems for Reversible CO2 Capture from Air. Our Design of the Chemical CO2 Capture and Release (CCR) System is Informed by the Understanding of the Binding of the Activator CO2 (ACO2) in Rubisco (Ribulose-1,5-Bisphosphate Carboxylase/oxygenase). the Active Site Consists of the Tetrapeptide Sequence Lys-Asp-Asp-Glu (Or KDDE) and the Lys Sidechain Amine is Responsible for the CO2 Capture Reaction. We Are Studying the Structural Chemistry and the Thermodynamics of CO2 Capture based on the Tetrapeptide CH3CO−KDDE−NH2 ("KDDE") in Aqueous …

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Nanostructured Ternary Nickel-Based Mixed Anionic (Telluro)-Selenide As A Superior Catalyst For Oxygen Evolution Reaction, Ibrahim Munkaila Abdullahi, Siby Thomas, Alessio Gagliardi, Mohsen Asle Zaeem, Manashi Nath Jan 2023

Nanostructured Ternary Nickel-Based Mixed Anionic (Telluro)-Selenide As A Superior Catalyst For Oxygen Evolution Reaction, Ibrahim Munkaila Abdullahi, Siby Thomas, Alessio Gagliardi, Mohsen Asle Zaeem, Manashi Nath

Chemistry Faculty Research & Creative Works

Developing Protocols for Designing High-Efficiency, Durable, Cost-Effective Electrocatalysts for Oxygen Evolution Reaction (OER) Necessitates Deeper Understanding of Structure–property Correlation as a Function of Composition. Herein, It Has Been Demonstrated that Incorporating Tellurium into Binary Nickel Chalcogenide (NiSe) and Creating a Mixed Anionic Phase Perturbs its Electronic Structure and Significantly Enhances the OER Activity. a Series of Nanostructured Nickel Chalcogenides Comprising a Layer-By-Layer Morphology Along with Mixed Anionic Ternary Phase Are Grown in Situ on Nickel Foam with Varying Morphological Textures using Simple Hydrothermal Synthesis Route. Comprehensive X-Ray Diffraction, X-Ray Photoelectron Spectroscopy, and in Situ Raman Spectroscopy Analysis Confirms the Formation …

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Epitaxial Electrodeposition Of Ordered Inorganic Materials, Jay A. Switzer, Avishek Banik Jan 2023

Epitaxial Electrodeposition Of Ordered Inorganic Materials, Jay A. Switzer, Avishek Banik

Chemistry Faculty Research & Creative Works

Conspectus The quality of technological materials generally improves as the crystallographic order is increased. This is particularly true in semiconductor materials, as evidenced by the huge impact that bulk single crystals of silicon have had on electronics. Another approach to producing highly ordered materials is the epitaxial growth of crystals on a single-crystal surface that determines their orientation. Epitaxy can be used to produce films and nanostructures of materials with a level of perfection that approaches that of single crystals. It may be used to produce materials that cannot be grown as large single crystals due to either economic or …

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Inter-Rater Agreement For The Annotation Of Neurologic Signs And Symptoms In Electronic Health Records, Chelsea Oommen, Quentin Howlett-Prieto, Michael D. Carrithers, Daniel B. Hier Jan 2023

Inter-Rater Agreement For The Annotation Of Neurologic Signs And Symptoms In Electronic Health Records, Chelsea Oommen, Quentin Howlett-Prieto, Michael D. Carrithers, Daniel B. Hier

Chemistry Faculty Research & Creative Works

The extraction of patient signs and symptoms recorded as free text in electronic health records is critical for precision medicine. Once extracted, signs and symptoms can be made computable by mapping to signs and symptoms in an ontology. Extracting signs and symptoms from free text is tedious and time-consuming. Prior studies have suggested that inter-rater agreement for clinical concept extraction is low. We have examined inter-rater agreement for annotating neurologic concepts in clinical notes from electronic health records. After training on the annotation process, the annotation tool, and the supporting neuro-ontology, three raters annotated 15 clinical notes in three rounds. …

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Using Catalysis To Control The Morphology And Stiffness Of Shape Memory Poly(Isocyanurate-Urethane) (Pir-Pur) Aerogels, A. B.M. Shaheen Ud Doulah, Chandana Mandal, Hojat Majedi Far, Vaibhav A. Edlabadkar, Rushi U. Soni, Stephen Y. Owusu, Nicholas Leventis, Chariklia Sotiriou-Leventis Jan 2023

Using Catalysis To Control The Morphology And Stiffness Of Shape Memory Poly(Isocyanurate-Urethane) (Pir-Pur) Aerogels, A. B.M. Shaheen Ud Doulah, Chandana Mandal, Hojat Majedi Far, Vaibhav A. Edlabadkar, Rushi U. Soni, Stephen Y. Owusu, Nicholas Leventis, Chariklia Sotiriou-Leventis

Chemistry Faculty Research & Creative Works

A large array of anhydrous metal ions were tested as catalysts in the preparation of shape memory poly(isocyanurate-urethane) (PIR-PUR) aerogels from the reaction of 1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione (Desmodur N3300A: a well-known isocyanurate-based aliphatic triisocyanate) and triethylene glycol (TEG) in anhydrous acetonitrile. The reaction yielded wet gels that were dried into aerogels in an autoclave with supercritical fluid CO2. The catalytic activity was mostly identified among CH3CN-soluble salts (mainly chlorides) of third-row d-block elements from iron to zinc, group 13 elements from aluminum to thallium, as well as cadmium, bismuth, and tin. Tin (119Sn) NMR indicated that the metal ion complexes with TEG, …

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Editorial: The Digitalization Of Neurology, Daniel B. Hier, Michael D. Carrithers, Jorge M. Rodríguez-Fernández, Benjamin Kummer Jan 2023

Editorial: The Digitalization Of Neurology, Daniel B. Hier, Michael D. Carrithers, Jorge M. Rodríguez-Fernández, Benjamin Kummer

Chemistry Faculty Research & Creative Works

No abstract provided.

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Rovibrational States Calculations Of The H2o-Hcn Heterodimer With The Multiconfiguration Time Dependent Hartree Method, Hervé Tajouo Tela, Ernesto Quintas-Sánchez, Marie Lise Dubernet, Yohann Scribano, Richard Dawes, Fabien Gatti, Steve Ndengué Jan 2023

Rovibrational States Calculations Of The H2o-Hcn Heterodimer With The Multiconfiguration Time Dependent Hartree Method, Hervé Tajouo Tela, Ernesto Quintas-Sánchez, Marie Lise Dubernet, Yohann Scribano, Richard Dawes, Fabien Gatti, Steve Ndengué

Chemistry Faculty Research & Creative Works

Water and hydrogen cyanide are two of the most common species in space and the atmosphere with the ability of binding to form dimers such as H2O-HCN. In the literature, while calculations characterizing various properties of the H2O-HCN cluster (equilibrium distance, vibrational frequencies and rotational constants) have been done in the past, extensive calculations of the rovibrational states of this system using a reliable quantum dynamical approach have yet to be reported. In this work, we intend to mend that by performing the first calculation of the rovibrational states of the H2O-HCN van der …

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Extracellular Poly(Hydroxybutyrate) Bioplastic Production Using Surface Display Techniques, Kevin Beaver, Ashwini Dantanarayana, Willisa Liou, Markus Babst, Shelley D. Minteer Jan 2023

Extracellular Poly(Hydroxybutyrate) Bioplastic Production Using Surface Display Techniques, Kevin Beaver, Ashwini Dantanarayana, Willisa Liou, Markus Babst, Shelley D. Minteer

Chemistry Faculty Research & Creative Works

Poly(hydroxybutyrate) is a biocompatible, biodegradable polyester synthesized naturally in a variety of microbial species. A greener alternative to petroleum-based plastics and sought after for biomedical applications, poly(hydroxybutyrate) has failed to break through as a leading material in the plastic industry due to its high cost of production. Specifically, the extraction of this material from within bacterial cells requires lysis of cells, which takes time, uses harsh chemicals, and starts the process again with growing new living cells. Recently, surface display of enzymes on bacterial membranes has become an emerging technique for extracellular biocatalysis. In this work, a fusion protein lpp-ompA-phaC …

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Natural Product Co-Metabolism And The Microbiota–Gut–Brain Axis In Age-Related Diseases, Mark Obrenovich, Sandeep Kumar Singh, Yi Li, George Perry, Bushra Siddiqui, Waqas Haq, V. Prakash Reddy Jan 2023

Natural Product Co-Metabolism And The Microbiota–Gut–Brain Axis In Age-Related Diseases, Mark Obrenovich, Sandeep Kumar Singh, Yi Li, George Perry, Bushra Siddiqui, Waqas Haq, V. Prakash Reddy

Chemistry Faculty Research & Creative Works

Complementary alternative medicine approaches are growing treatments of diseases to standard medicine practice. Many of these concepts are being adopted into standard practice and orthomolecular medicine. Age-related diseases, in particular neurodegenerative disorders, are particularly difficult to treat and a cure is likely a distant expectation for many of them. Shifting attention from pharmaceuticals to phytoceuticals and "bugs as drugs" represents a paradigm shift and novel approaches to intervention and management of age-related diseases and downstream effects of aging. Although they have their own unique pathologies, a growing body of evidence suggests Alzheimer's disease (AD) and vascular dementia (VaD) share common …

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Temperature Dependence Of The Electronic Absorption Spectrum Of No2, Steve Ndengué, Ernesto Quintas Sánchez, Richard Dawes, Christopher C. Blackstone, David L. Osborn Jan 2023

Temperature Dependence Of The Electronic Absorption Spectrum Of No2, Steve Ndengué, Ernesto Quintas Sánchez, Richard Dawes, Christopher C. Blackstone, David L. Osborn

Chemistry Faculty Research & Creative Works

The nitrogen dioxide (NO2) radical is composed of the two most abundant elements in the atmosphere, where it can be formed in a variety of ways including combustion, detonation of energetic materials, and lightning. Relevant also to smog and ozone cycles, together these processes span a wide range of temperatures. Remarkably, high-resolution NO2 electronic absorption spectra have only been reported in a narrow range below about 300 K. Previously, we reported [ J. Phys. Chem. A 2021, 125, 5519−5533 ] the construction of quasi-diabatic potential energy surfaces (PESs) for the lowest four electronic states (X̃, Ã, B̃, …

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An Explainable Deep Learning Model For Prediction Of Severity Of Alzheimer's Disease, Godwin Ekuma, Daniel B. Hier, Tayo Obafemi-Ajayi Jan 2023

An Explainable Deep Learning Model For Prediction Of Severity Of Alzheimer's Disease, Godwin Ekuma, Daniel B. Hier, Tayo Obafemi-Ajayi

Chemistry Faculty Research & Creative Works

Deep Convolutional Neural Networks (CNNs) have become the go-To method for medical imaging classification on various imaging modalities for binary and multiclass problems. Deep CNNs extract spatial features from image data hierarchically, with deeper layers learning more relevant features for the classification application. Despite the high predictive accuracy, usability lags in practical applications due to the black-box model perception. Model explainability and interpretability are essential for successfully integrating artificial intelligence into healthcare practice. This work addresses the challenge of an explainable deep learning model for the prediction of the severity of Alzheimer's disease (AD). AD diagnosis and prognosis heavily rely …

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Advances In Bioelectrode Design For Developing Electrochemical Biosensors, Nabajyoti Kalita, Sudarshan Gogoi, Shelley D. Minteer, Pranab Goswami Jan 2023

Advances In Bioelectrode Design For Developing Electrochemical Biosensors, Nabajyoti Kalita, Sudarshan Gogoi, Shelley D. Minteer, Pranab Goswami

Chemistry Faculty Research & Creative Works

The critical performance factors such as selectivity, sensitivity, operational and storage stability, and response time of electrochemical biosensors are governed mainly by the function of their key component, the bioelectrode. Suitable design and fabrication strategies of the bioelectrode interface are essential for realizing the requisite performance of the biosensors for their practical utility. A multifaceted attempt to achieve this goal is visible from the vast literature exploring effective strategies for preparing, immobilizing, and stabilizing biorecognition elements on the electrode surface and efficient transduction of biochemical signals into electrical ones (i.e., current, voltage, and impedance) through the bioelectrode interface with the …

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Nuclear Magnetic Resonance Study Of Co2 Capture By Fluoroalkylamines: Ammonium Ion Pka Depression Via Fluorine Modification And Thermochemistry Of Carbamylation, Brian Jameson, Kari Knobbe, Rainer Glaser Jan 2023

Nuclear Magnetic Resonance Study Of Co2 Capture By Fluoroalkylamines: Ammonium Ion Pka Depression Via Fluorine Modification And Thermochemistry Of Carbamylation, Brian Jameson, Kari Knobbe, Rainer Glaser

Chemistry Faculty Research & Creative Works

We are developing energy-efficient and reversible carbon capture and release (CCR) systems that mimic the Lys201 carbamylation reaction in the active site of ribulose-1,5-bisphosphate carboxylase-oxygenase (RuBisCO). The multiequilibria scenario ammonium ion Xa ⇌ amine Xb ⇌ carbamic acid Xc ⇌ carbamate Xd requires the presence of both free amine and CO2 for carbamylation and is affected by the pKa(Xa). Two fluorination strategies aimed at ammonium ion pKa depression and low pH carbamylation were analyzed with (2,2,2-trifluoroethyl) butylamine 2b and 2,2-difluoropropylamine 3b and compared to butylamine 1b. The determination of K1 and ΔG1 of the carbamylation reactions requires the solution of …

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Topology Driven And Soft Phonon Mode Enabled Na-Ion Diffusion In Quaternary Chalcogenides, Na3zngax4 (X = S, And Se), Sajan Kumar, Mayanak K. Gupta, Ranjan Mittal, Santhoshkumar Sundaramoorthy, Amitava Choudhury, Naresh C. Osti, Alexander I. Kolesnikov, Matthew B. Stone, Yongqiang Cheng, Samrath L. Chaplot Jan 2023

Topology Driven And Soft Phonon Mode Enabled Na-Ion Diffusion In Quaternary Chalcogenides, Na3zngax4 (X = S, And Se), Sajan Kumar, Mayanak K. Gupta, Ranjan Mittal, Santhoshkumar Sundaramoorthy, Amitava Choudhury, Naresh C. Osti, Alexander I. Kolesnikov, Matthew B. Stone, Yongqiang Cheng, Samrath L. Chaplot

Chemistry Faculty Research & Creative Works

The compounds Na3ZnGaX4 (X = S, Se) are potential solid electrolyte materials in sodium-based batteries, which have certain advantages over oxide materials and have shown significant ionic conductivity at ambient temperature. In this paper, we bring out atomic-level features of the diffusion process in these new materials using the microscopic techniques of inelastic neutron scattering (INS), Quasi elastic neutron scattering (QENS), and ab initio molecular dynamics (AIMD) simulations. The insights obtained from these techniques are unique and not available from other macroscopic experiments. Neutron scattering experiments have been performed at temperatures from 100 to 700 K. The simulations have been …

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Skin Lesion Segmentation In Dermoscopic Images With Noisy Data, Norsang Lama, Jason Hagerty, Anand Nambisan, Ronald Joe Stanley, William Van Stoecker Jan 2023

Skin Lesion Segmentation In Dermoscopic Images With Noisy Data, Norsang Lama, Jason Hagerty, Anand Nambisan, Ronald Joe Stanley, William Van Stoecker

Electrical and Computer Engineering Faculty Research & Creative Works

We Propose a Deep Learning Approach to Segment the Skin Lesion in Dermoscopic Images. the Proposed Network Architecture Uses a Pretrained Efficient Net Model in the Encoder and Squeeze-And-Excitation Residual Structures in the Decoder. We Applied This Approach on the Publicly Available International Skin Imaging Collaboration (ISIC) 2017 Challenge Skin Lesion Segmentation Dataset. This Benchmark Dataset Has Been Widely Used in Previous Studies. We Observed Many Inaccurate or Noisy Ground Truth Labels. to Reduce Noisy Data, We Manually Sorted All Ground Truth Labels into Three Categories — Good, Mildly Noisy, and Noisy Labels. Furthermore, We Investigated the Effect of Such …

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