Open Access. Powered by Scholars. Published by Universities.®
- Discipline
-
- Engineering (91)
- Materials Science and Engineering (50)
- Physics (36)
- Organic Chemistry (31)
- Materials Chemistry (22)
-
- Chemical Engineering (19)
- Computer Sciences (15)
- Physical Chemistry (15)
- Numerical Analysis and Scientific Computing (14)
- Inorganic Chemistry (13)
- Life Sciences (12)
- Mechanical Engineering (11)
- Biochemical and Biomolecular Engineering (9)
- Biomedical Engineering and Bioengineering (7)
- Electrical and Computer Engineering (7)
- Aerospace Engineering (6)
- Biochemistry, Biophysics, and Structural Biology (6)
- Biology (6)
- Petroleum Engineering (6)
- Computer Engineering (4)
- Nuclear (4)
- Polymer Chemistry (4)
- Analytical Chemistry (3)
- Civil and Environmental Engineering (3)
- Geological Engineering (3)
- Computational Chemistry (2)
- Dermatology (2)
- Earth Sciences (2)
- Keyword
-
- Iron (14)
- Enantiomer separation (13)
- Mössbauer Spectroscopy (12)
- Nuclear Magnetic Resonance (8)
- Quantum chemistry (8)
-
- Alzheimer's disease (7)
- Amino acids (7)
- Magnetic Moments (7)
- Polymers (7)
- Potential energy (7)
- Potential energy surfaces (7)
- Teicoplanin (7)
- Aerogels (6)
- Chemistry (6)
- Isotopes (6)
- Magnetism (6)
- Nanoparticles (6)
- Temperature Dependence (6)
- Article (5)
- Calculations (5)
- Chiral stationary phases, LC (5)
- Crystallography (5)
- Kinetics (5)
- Magnetic Susceptibility (5)
- Magnetization (5)
- Melanoma (5)
- Oxygen evolution reaction (5)
- Colloidal unimolecular polymer (CUP) (4)
- Crystal structure (4)
- Crystallization (4)
- Publication Year
Articles 151 - 180 of 939
Full-Text Articles in Chemistry
Detection Of Acetaminophen In Groundwater By Laccase-Based Amperometric Biosensors Using Mos2 Modified Carbon Paper Electrodes, Marcela Herrera-Domínguez, Koun Lim, Iris Aguilar-Hernández, Alejandra García-García, Shelley D. Minteer, Nancy Ornelas-Soto, Raúl Garcia-Morales
Detection Of Acetaminophen In Groundwater By Laccase-Based Amperometric Biosensors Using Mos2 Modified Carbon Paper Electrodes, Marcela Herrera-Domínguez, Koun Lim, Iris Aguilar-Hernández, Alejandra García-García, Shelley D. Minteer, Nancy Ornelas-Soto, Raúl Garcia-Morales
Chemistry Faculty Research & Creative Works
The use of enzyme-Based biosensors for the detection and quantification of analytes of interest such as contaminants of emerging concern, including over-the-counter medication, provides an attractive alternative compared to more established techniques. However, their direct application to real environmental matrices is still under investigation due to the various drawbacks in their implementation. Here, we report the development of bioelectrodes using laccase enzymes immobilized onto carbon paper electrodes modified with nanostructured molybdenum disulfide (MoS2). the laccase enzymes were two isoforms (LacI and LacII) produced and purified from the fungus Pycnoporus sanguineus CS43 that is native to Mexico. a commercial purified enzyme …
Collisional Excitation Of C2h- By H2: New Interaction Potential And Scattering Calculations, Fabien Dumouchel, Ernesto Quintas-Sánchez, Christian Balança, Richard Dawes, François Lique, Nicole Feautrier
Collisional Excitation Of C2h- By H2: New Interaction Potential And Scattering Calculations, Fabien Dumouchel, Ernesto Quintas-Sánchez, Christian Balança, Richard Dawes, François Lique, Nicole Feautrier
Chemistry Faculty Research & Creative Works
Interstellar Anions Play an Important Role in Astrochemistry as Being Tracers of the Physical and Chemical Conditions in Cold Molecular Clouds and Circumstellar Gas. the Local Thermodynamic Equilibrium is Generally Not Fulfilled in Media Where Anions Are Detected and Radiative and Collisional Data Are Required to Model the Observed Lines. the C2H- Anion Has Not Yet Been Detected in the Interstellar Medium; However, Collisional Data Could Be Used for Non-LTE Models that Would Help in Identifying the Most Intense Lines. for This Purpose, We Have Computed the First 4D Potential Energy Surface (PES) of the C2H--H2 Complex using an Explicitly …
Transannular Functionalization Of Multiple C(Sp3)-H Bonds Of Tropane Via An Alkene-Bridged Palladium(I) Dimer, Ellen Y. Aguilera, En Chih Liu, Scott M. Thullen, Melanie S. Sanford
Transannular Functionalization Of Multiple C(Sp3)-H Bonds Of Tropane Via An Alkene-Bridged Palladium(I) Dimer, Ellen Y. Aguilera, En Chih Liu, Scott M. Thullen, Melanie S. Sanford
Chemistry Faculty Research & Creative Works
This Communication describes the Pd-catalyzed C(sp3)-H functionalization of a tropane derivative to generate products with functionalization at two (β/γ) or three (β/γ/β) different sites on the alicyclic amine core. These reactions proceed via an initial dehydrogenation to generate an alkene product that can react further to form a Pd(I) alkene-bridged dimer. Functionalization of this dimer affords β/γ/β-functionalized allylic arylation and allylic acetoxylation products.
In Situ Confocal Raman Microscopy Of Redox Polymer Films On Bulk Electrode Supports, Jiahe Xu, Miharu Koh, Shelley D. Minteer, Carol Korzeniewski
In Situ Confocal Raman Microscopy Of Redox Polymer Films On Bulk Electrode Supports, Jiahe Xu, Miharu Koh, Shelley D. Minteer, Carol Korzeniewski
Chemistry Faculty Research & Creative Works
A Spectro electrochemical cell is described that enables confocal Raman microscopy studies of electrode-supported films. the confocal probe volume (∼1 μm3) was treated as a fixed-volume reservoir for the observation of potential-induced changes in chemical composition at microscopic locations within an ∼20 μm thickness layer of a redox polymer cast onto a 3 mm diameter carbon disk electrode. using a Raman system with high collection efficiency and wavelength reproducibility, spectral subtraction achieved excellent rejection of background interferences, opening opportunities for measuring within micrometer-scale thickness redox films on widely available, low-cost, and conventional carbon disk electrodes. the cell performance and spectral …
New Guidelines For Presenting Electrochemical Data In All Acs Journals, Shelley Minteer, Jingguang Chen, Song Lin, Cathleen Crudden, Stefanie Dehnen, Prashant V. Kamat, Marisa Kozlowski, Géraldine Masson, Scott J. Miller
New Guidelines For Presenting Electrochemical Data In All Acs Journals, Shelley Minteer, Jingguang Chen, Song Lin, Cathleen Crudden, Stefanie Dehnen, Prashant V. Kamat, Marisa Kozlowski, Géraldine Masson, Scott J. Miller
Chemistry Faculty Research & Creative Works
No abstract provided.
Conformational Comparison Of Urea And Thiourea Near The Ccsd(T) Complete Basis Set Limit, Kayleigh R. Barlow, Gregory S. Tschumper
Conformational Comparison Of Urea And Thiourea Near The Ccsd(T) Complete Basis Set Limit, Kayleigh R. Barlow, Gregory S. Tschumper
Chemistry Faculty Research & Creative Works
The global minima of urea and thiourea were characterized along with other low-lying stationary points. Each structure was optimized with the CCSD(T) method, and triple-ζ correlation consistent basis sets followed by harmonic vibrational frequency computations. Relative energies evaluated near the complete basis set limit with both canonical and explicitly correlated CCSD(T) techniques reveal several subtle but important details about both systems. These computations resolve a discrepancy by demonstrating that the electronic energy of the C2v second-order saddle point of urea lies at least 1.5 kcal mol−1 above the C2 global minimum regardless of whether the structures were optimized with MP2, …
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
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). …
Molecular Cluster Complex Of High-Valence Chromium Selenide Carbonyl As Effective Electrocatalyst For Water Oxidation, Ibrahim Munkaila Abdullahi, Manashi Nath
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 …
Nitric Oxide As A Signaling Molecule For Biofilm Formation And Dispersal In Mediated Electron Transfer Microbial Electrochemical Systems, Kevin Beaver, Ashwini Dantanarayana, Ana Bonizol Zani, Danielle L. Lehto, Shelley D. Minteer
Nitric Oxide As A Signaling Molecule For Biofilm Formation And Dispersal In Mediated Electron Transfer Microbial Electrochemical Systems, Kevin Beaver, Ashwini Dantanarayana, Ana Bonizol Zani, Danielle L. Lehto, Shelley D. Minteer
Chemistry Faculty Research & Creative Works
With applications in bioremediation, biosensing, and bioenergy, microbial electrochemical systems are a rapidly growing, multidisciplinary field within biological, chemical, and materials science. Since these systems use living microorganisms as biocatalysts, it is important to understand how microbial physiology, namely biofilm formation, affects these electrochemical systems. Specifically, the literature lacks research that assesses the effects of biofilm on metabolic current output in mediated electron transfer systems. in this study, Rhodobacter capsulates and Pseudomonas putida GPo1 were used as model, nonpathogenic strains that facilitate electron transfer via diffusible redox mediators. Nitric oxide has gained attention in biomedicine as a gaseous signaling molecule, …
Rage Inhibitors In Neurodegenerative Diseases, V. Prakash Reddy, Puspa Aryal, Pallavi Soni
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 …
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
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, …
Perspectives Of 2d Mxene Tribology, Andreas Rosenkranz, Maria Clelia Righi, Anirudha V. Sumant, Babak Anasori, Vadym Mochalin
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 …
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
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 …
Biostimulation Of Petroleum-Contaminated Soil Using Organic And Inorganic Amendments, Ogochukwu A. Udume, Gideon O. Abu, Herbert O. Stanley, Ijeoma F. Vincent-Akpu, Yusuf Momoh, Michael O. Eze
Biostimulation Of Petroleum-Contaminated Soil Using Organic And Inorganic Amendments, Ogochukwu A. Udume, Gideon O. Abu, Herbert O. Stanley, Ijeoma F. Vincent-Akpu, Yusuf Momoh, Michael O. Eze
Chemistry Faculty Research & Creative Works
The most common approaches for the in-situ bioremediation of contaminated sites worldwide are bioaugmentation and bio stimulation. Bio stimulation has often proved more effective for chronically contaminated sites. This study examined the effectiveness of optimized water hyacinth compost in comparison with other organic and inorganic amendments for the remediation of crude oil-polluted soils. Water hyacinth was found to be rich in nutrients necessary to stimulate microbial growth and activity. an organic geochemical analysis revealed that all amendments in this study increased total petroleum hydrocarbon (TPH) biodegradation by ≥75% within 56 days, with the greatest biodegradation (93%) occurring in sterilized soil …
Biological Anolyte Regeneration System For Redox Flow Batteries, Olja Simoska, Zayn Rhodes, Emily Carroll, Katia N. Petrosky, Shelley D. Minteer
Biological Anolyte Regeneration System For Redox Flow Batteries, Olja Simoska, Zayn Rhodes, Emily Carroll, Katia N. Petrosky, Shelley D. Minteer
Chemistry Faculty Research & Creative Works
Redox flow battery (RFB) electrolyte degradation is a common failure mechanism in RFBs. We report an RFB using genetically engineered, phenazine-producing Escherichia coli to serve as an anolyte regeneration system capable of repairing the degraded/decomposed redox-active phenazines. This work represents a new strategy for improving the stability of RFB systems because, under the influence of genetically engineered microbes, the anolyte species does not display degradation after battery cycling.
Three-Stage Conversion Of Chemically Inert N-Heptane To Α-Hydrazino Aldehyde Based On Bioelectrocatalytic C-H Bond Oxyfunctionalization, N. Samali Weliwatte, Hui Chen, Tianhua Tang, Shelley D. Minteer
Three-Stage Conversion Of Chemically Inert N-Heptane To Α-Hydrazino Aldehyde Based On Bioelectrocatalytic C-H Bond Oxyfunctionalization, N. Samali Weliwatte, Hui Chen, Tianhua Tang, Shelley D. Minteer
Chemistry Faculty Research & Creative Works
Simple petrochemical feedstocks are often the starting material for the synthesis of complex commodity and fine and specialty chemicals. Designing synthetic pathways for these complex and specific molecular structures with sufficient chemo-, regio-, enantio-, and diastereo-selectivity can expand the existing petrochemicals landscape. the two overarching challenges in designing such pathways are selective activation of chemically inert C-H bonds in hydrocarbons and systematic functionalization to synthesize complex structures. Multienzyme cascades are becoming a growing means of overcoming the first challenge. However, extending multienzyme cascade designs is restricted by the arsenal of enzymes currently at our disposal and the compatibility between specific …
Rotation-Inversion Isomerization Of Tertiary Carbamates: Potential Energy Surface Analysis Of Multi-Paths Isomerization Using Boltzmann Statistics, Brian Jameson, Rainer Glaser
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 …
Rotation-Inversion Isomerization Of Tertiary Carbamates: Potential Energy Surface Analysis Of Multi-Paths Isomerization Using Boltzmann Statistics, Brian Jameson, Rainer Glaser
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 …
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
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 …
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
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 …
Epitaxial Electrodeposition Of Ordered Inorganic Materials, Jay A. Switzer, Avishek Banik
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 …
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
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 …
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
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. …
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
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, …
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
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 …
Extracellular Poly(Hydroxybutyrate) Bioplastic Production Using Surface Display Techniques, Kevin Beaver, Ashwini Dantanarayana, Willisa Liou, Markus Babst, Shelley D. Minteer
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 …
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
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 …
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
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 …
Temperature Dependence Of The Electronic Absorption Spectrum Of No2, Steve Ndengué, Ernesto Quintas Sánchez, Richard Dawes, Christopher C. Blackstone, David L. Osborn
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, …
Editorial: The Digitalization Of Neurology, Daniel B. Hier, Michael D. Carrithers, Jorge M. Rodríguez-Fernández, Benjamin Kummer
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.