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Articles 9121 - 9150 of 33218

Full-Text Articles in Chemistry

Dynamic Evolution And Reversibility Of Single-Atom Ni(Ii) Active Site In 1t-Mos2 Electrocatalysts For Hydrogen Evolution, Brian Pattengale, Yichao Huang, Xingxu Yan, Sizhou Yang, Sabrina Younan, Wenhui Hu, Zhida Li, Sungsik Lee, Xiaoping Pan, Jing Gu, Jier Huang Jan 2020

Dynamic Evolution And Reversibility Of Single-Atom Ni(Ii) Active Site In 1t-Mos2 Electrocatalysts For Hydrogen Evolution, Brian Pattengale, Yichao Huang, Xingxu Yan, Sizhou Yang, Sabrina Younan, Wenhui Hu, Zhida Li, Sungsik Lee, Xiaoping Pan, Jing Gu, Jier Huang

Chemistry Faculty Research and Publications

1T-MoS2 and single-atom modified analogues represent a highly promising class of low-cost catalysts for hydrogen evolution reaction (HER). However, the role of single atoms, either as active species or promoters, remains vague despite its essentiality toward more efficient HER. In this work, we report the unambiguous identification of Ni single atom as key active sites in the basal plane of 1T-MoS2 (Ni@1T-MoS2) that result in efficient HER performance. The intermediate structure of this Ni active site under catalytic conditions was captured by in situ X-ray absorption spectroscopy, where a reversible metallic Ni species (Ni0) …

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Influence Of The Coriolis Effect On The Properties Of Scattering Resonances In Symmetric And Asymmetric Isotopomers Of Ozone, Igor Gayday, Elizaveta Grushnikova, Dmitri Babikov Jan 2020

Influence Of The Coriolis Effect On The Properties Of Scattering Resonances In Symmetric And Asymmetric Isotopomers Of Ozone, Igor Gayday, Elizaveta Grushnikova, Dmitri Babikov

Chemistry Faculty Research and Publications

Scattering resonances above dissociation threshold are computed for four isotopically substituted ozone species: 16O18O16O, 16O16O18O, 18O16O18O and 16O18O18O, using a variational method with accurate treatment of the rotation–vibration coupling terms (Coriolis effect) for all values of the total angular momentum J from 0 to 4. To make these calculations numerically affordable, a new approach was developed which employs one vibrational basis set optimized for a typical rotational excitation (J,Λ), to run coupled rotation–vibration calculations at several …

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Structural Dynamics Of Inosine Triphosphate Pyrophosphatase (Itpa) Protein And Two Clinically Relevant Mutants: Molecular Dynamics Simulations, Yao Houndonougbo, Bethany Pugh, Kandise Vanwormer, Caitlin April, Nicholas Burgis Jan 2020

Structural Dynamics Of Inosine Triphosphate Pyrophosphatase (Itpa) Protein And Two Clinically Relevant Mutants: Molecular Dynamics Simulations, Yao Houndonougbo, Bethany Pugh, Kandise Vanwormer, Caitlin April, Nicholas Burgis

Chemistry and Biochemistry Faculty Publications

The inosine triphosphate pyrophosphatase (ITPA) protein is responsible for removing noncanonical purine nucleoside triphosphates from intracellular nucleotide pools. Absence of ITPA results in genomic instability and increased levels of inosine in DNA and RNA. The proline to threonine substitution at position 32 (P32T) affects roughly 15% of the global population and can modulate treatment outcomes for cancer, lupus, and hepatitis C patients. The substitution of arginine with cysteine at position 178 (R178C) is extremely uncommon and has only been reported in a small cohort of early infantile encephalopathy patients suggesting that a functional ITPA protein is required for life in …

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Investigating Heterogeneous Nucleation Of Barite Using Hydrothermal Atomic Force Microscopy And Optical Microscopy, Ankita B. Gurav Jan 2020

Investigating Heterogeneous Nucleation Of Barite Using Hydrothermal Atomic Force Microscopy And Optical Microscopy, Ankita B. Gurav

Browse all Theses and Dissertations

In order to develop a better understanding heterogeneous nucleation of barite, barite precipitation was studied under varying experimental parameters. Hydrothermal atomic force microscopy (HAFM) and optical microscopy were used to investigate the effect of change in temperature, supersaturation and varying ratios of ions on heterogeneous nucleation of barite. In the experiments conducted at higher temperatures, the particles thus nucleated were found to display characteristic hexagonal and rhomboidal shapes. In comparing results of particle densities among different ion ratios, there is evidence suggesting that barium to sulfate ratio plays a role of promoter. Wherein, the ratios with higher [Ba2+] concentration were …

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Benzoporphyrin-Based Photosensitizing Nanocomposites For Optoelectronic Applications, Wittawat Keawsongsaeng Jan 2020

Benzoporphyrin-Based Photosensitizing Nanocomposites For Optoelectronic Applications, Wittawat Keawsongsaeng

Chulalongkorn University Theses and Dissertations (Chula ETD)

A new series of meso-bifunctionalized benzoporphyrin derivatives bearing a p-diphenylaminophenylethynyl and a p-carboxylphenylethynyl meso-groups, and 2 p-carboxyl groups in a trans-fashion on a benzoporphyrin core is successfully synthesized and characterized by spectroscopic techniques. Impact of electron-donating diphenylamino and electron-withdrawing surface-anchoring carboxyl groups on photophysical and electrochemical properties of the target benzoporphyrins was investigated in comparison with those of their benchmark analog containing one carboxylphenylethylnyl and three phenyl meso-groups by UV-visible spectrophotometry and cyclic voltammetry. The results show that while the p-carboxylphenylethynyl group give electronic contribution to the molecules by lowering energy gap, a role of the p-diphenylaminophenylethynyl group is found …

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ผลของแอโรมาติกพอลิเอสเทอร์พอลิออลต่อสมบัติของโฟมพอลิไอโซไซยานูเรตแบบแข็ง, สุวมิตร เชื่อมชิต Jan 2020

ผลของแอโรมาติกพอลิเอสเทอร์พอลิออลต่อสมบัติของโฟมพอลิไอโซไซยานูเรตแบบแข็ง, สุวมิตร เชื่อมชิต

Chulalongkorn University Theses and Dissertations (Chula ETD)

งานวิจัยนี้ศึกษาผลจากการใช้แอโรมาติกพอลิเอสเทอร์พอลิออลสองชนิด คือ พอลิออล A และพอลิออล B เป็นองค์ประกอบหลักต่อสมบัติของโฟมพอลิไอโซไซยานูเรตแบบแข็ง โดยพอลิออล A และพอลิออล B มีค่าหมู่ไฮดรอกซิลต่างกัน คือ 220 และ 350 mg.KOH/g ตามลำดับ เตรียมโฟมด้วยดัชนีไอโซไซยาเนตที่ 250, 280 และ 300 ศึกษาเวลาที่ใช้ในการเกิดปฏิกิริยา คือ เวลาที่สารผสมเป็นครีม เวลาที่สารผสมเป็นเจล เวลาที่โฟมหยุดฟู และเวลาที่ผิวหน้าของโฟมไม่เกาะติดกับผิวสัมผัสของวัสดุ สมบัติเชิงกายภาพและสมบัติเชิงกลของโฟมที่ศึกษามีดังนี้ คือ ความหนาแน่น การเปลี่ยนแปลงของหมู่ไอโซไซยาเนตและอัตราส่วนระหว่างหมู่ไอโซไซยานูเรตและหมู่ยูรีเทน ความต้านทานต่อแรงกดอัด สัณฐานวิทยา เสถียรภาพทางความร้อน ค่าการนำความร้อน และสมบัติการป้องกันการลามไฟ จากการศึกษาพบว่าโฟมพอลิไอโซไซยานูเรตที่เตรียมจากพอลิออล B สูตร F6 ที่ดัชนีไอโซไซยาเนต 280 มีสมบัติที่ใกล้เคียงกับเป้าหมายที่ต้องการ คือ ความหนาแน่น 35-40 kg/m3 ค่าการนำความร้อนที่น้อยกว่าหรือเท่ากับ 0.023 W/mK และผ่านการทดสอบมาตรฐานการลามไฟ DIN 4102-B2 ดังนั้น สูตรการผลิตโฟมจากพอลิออล B สูตร F6 ที่ดัชนี 280 มีความเป็นไปได้ที่จะนำไปใช้ในงานเชิงอุตสาหกรรม

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Dye-Encapsulated Ethyl Cellulose As Fluorescence Sensor For Aldehyde Detection, Jinnawat Jongkhumkrong Jan 2020

Dye-Encapsulated Ethyl Cellulose As Fluorescence Sensor For Aldehyde Detection, Jinnawat Jongkhumkrong

Chulalongkorn University Theses and Dissertations (Chula ETD)

Over past years, even though lung cancer as one of vital cancer-related mortalities worldwide has inevitably exhibited the highest death rate of entire cancers, there is no facile and convenient diagnosis approaches. The previous researches have reported about long-chain aldehyde compounds such as hexanal, heptanal, octanal, and nonanal as the crucial biomarkers of lung cancer. Nevertheless, the sensing platform for long-chain aldehyde detection have been rarely reported. In this research, the helicene dye-encapsulated ethyl cellulose (EC@dye-NH) nanosensors have achieved the potentially sensitive and specific detection of long-chain aldehyde in aqueous media. As a proof-of-concept, the intrinsic hydrazine group of dye-NH …

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Modeling Iron And Light Controls On The Summer Phaeocystis Antarctica Bloom In The Amundsen Sea Polynya, Hilde Oliver, Pierre St-Laurent, Robert M. Sherrell, Patricia L. Yaeger Jan 2020

Modeling Iron And Light Controls On The Summer Phaeocystis Antarctica Bloom In The Amundsen Sea Polynya, Hilde Oliver, Pierre St-Laurent, Robert M. Sherrell, Patricia L. Yaeger

CCPO Publications

Of all the Antarctic coastal polynyas, the Amundsen Sea Polynya is the most productive per unit area. Observations from the 2010-2011 Amundsen Sea Polynya International Research Expedition (ASPIRE) revealed that both light and iron can limit the growth of phytoplankton (Phaeocystis antarctica), but how these controls manifest over the bloom season is poorly understood, especially with respect to their climate sensitivity. Using a 1-D biogeochemical model, we examine the influence of light and iron limitation on the phytoplankton bloom and vertical carbon flux at 12 stations representing different bloom stages within the polynya. Model parameters are determined by …

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Chemical Process Development, University Of North Dakota. Energy And Environmental Research Center Jan 2020

Chemical Process Development, University Of North Dakota. Energy And Environmental Research Center

EERC Brochures and Fact Sheets

Fact sheet on the Energy & Environmental Research Center’s chemical process development capabilities.

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Optimization Of Dapoxyl Aptamer For Label-Free Bioanalysis, Jack E. Mordeson, Ryan P. Connelly, Pedro F. Madalozzo, Yulia Gerasimova Jan 2020

Optimization Of Dapoxyl Aptamer For Label-Free Bioanalysis, Jack E. Mordeson, Ryan P. Connelly, Pedro F. Madalozzo, Yulia Gerasimova

Digital Repository: Showcase of Undergraduate Research Excellence

No abstract provided.

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Design, Construction, And Characterization Of A Combined Mini-Co₂/Voc Sensor And Gas Chromatograph For Field Research, Rishi Basdeo, Michael Hampton Jan 2020

Design, Construction, And Characterization Of A Combined Mini-Co₂/Voc Sensor And Gas Chromatograph For Field Research, Rishi Basdeo, Michael Hampton

Digital Repository: Showcase of Undergraduate Research Excellence

No abstract provided.

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Synthesis Of Guanidines From Thioureas Using Photocatalyst, Trin Sae-Tan Jan 2020

Synthesis Of Guanidines From Thioureas Using Photocatalyst, Trin Sae-Tan

Chulalongkorn University Theses and Dissertations (Chula ETD)

In this study, a photo catalytic guanylation is investigated using Ru(bpy)3Cl2 as a photocatalyst under visible light irradiation. The reaction can be performed in green solvent such as ethanol and water and non-toxic K2CO3 base using 1-5% of Ru(bpy)3Cl2 under 19W white LED irradiation. Under optimized condition, this method can be applied for guanylation of various thioureas carrying a variety of functional groups with morpholine. Moreover, the amine scope includes primary and secondary amine carrying various functional groups. As the result, more than twenty examples of guanidine products can be produced in fair to excellent yields. Moreover, the reaction can …

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Antibiotic Drug Nanocarriers For Probing Of Multidrug Abc Membrane Transporter Of Bacillus Subtilis, Pavan Kumar Cherukuri, Preeyaporn Songkiatisak, Feng Ding, Jeam-Michel Jault, Xiao-Hong Nancy Xu Jan 2020

Antibiotic Drug Nanocarriers For Probing Of Multidrug Abc Membrane Transporter Of Bacillus Subtilis, Pavan Kumar Cherukuri, Preeyaporn Songkiatisak, Feng Ding, Jeam-Michel Jault, Xiao-Hong Nancy Xu

Chemistry & Biochemistry Faculty Publications

Multidrug membrane transporters can extrude a wide range of substrates, which cause multidrug resistance and ineffective treatment of diseases. In this study, we used three different sized antibiotic drug nanocarriers to study their size-dependent inhibitory effects against Bacillus subtilis. We functionalized 2.4 ± 0.7, 13.0 ± 3.1, and 92.6 ± 4.4 nm silver nanoparticles (Ag NPs) with a monolayer of 11-amino-1-undecanethiol and covalently linked them with antibiotics (ofloxacin, Oflx). The labeling ratios of antibiotics with NPs are 8.6 × 102, 9.4 × 103, and 6.5 × 105 Oflx molecules per NP, respectively. We designed …

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Pyrocumulonimbus Stratospheric Plume Injections Measured By The Ace‐Fts, C.D. Boone, Peter F. Bernath, M. D. Fromm Jan 2020

Pyrocumulonimbus Stratospheric Plume Injections Measured By The Ace‐Fts, C.D. Boone, Peter F. Bernath, M. D. Fromm

Chemistry & Biochemistry Faculty Publications

The Atmospheric Chemistry Experiment (ACE) is a satellite‐based mission that probes Earth's atmosphere via solar occultation. The primary instrument on board is a high‐resolution infrared Fourier transform spectrometer (Atmospheric Chemistry Experiment Fourier Transform Spectrometer, ACE‐FTS), providing altitude‐resolved volume mixing ratio measurements for numerous atmospheric constituents, including many biomass burning products. The ACE mission has observed the aftermath of three major pyrocumulonimbus events, in which extreme heat from intense fires created a pathway for directly injecting into the stratosphere plumes of gaseous and aerosol pollutants. These three events were associated with severe Australian bushfires from 2009 and 2019/2020, along with intense …

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Interactive Effects Of The Co2 Enrichment And Nitrogen Supply On The Biomass Accumulation, Gas Exchange Properties, And Mineral Elements Concentrations In Cucumber Plants At Different Growth Stages, Xun Li, Jinlong Dong, Nazim S. Gruda, Wenying Chu, Zengqiang Duan Jan 2020

Interactive Effects Of The Co2 Enrichment And Nitrogen Supply On The Biomass Accumulation, Gas Exchange Properties, And Mineral Elements Concentrations In Cucumber Plants At Different Growth Stages, Xun Li, Jinlong Dong, Nazim S. Gruda, Wenying Chu, Zengqiang Duan

Chemistry & Biochemistry Faculty Publications

The concentration changes of mineral elements in plants at different CO2 concentrations ([CO2]) and nitrogen (N) supplies and the mechanisms which control such changes are not clear. Hydroponic trials on cucumber plants with three [CO2] (400, 625, and 1200 µmol mol−1) and five N supply levels (2, 4, 7, 14, and 21 mmol L−1) were conducted. When plants were in high N supply, the increase in total biomass by elevated [CO2] was 51.7% and 70.1% at the seedling and initial fruiting stages, respectively. An increase in net photosynthetic rate …

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Molecular Nature Of Marine Particulate Organic Iron-Carrying Moieties Revealed By Electrospray Ionization Fourier-Transform Ion Cyclotron Resonance Mass Spectrometry (Esi-Fticrms), Chen Xu, Peng Lin, Luni Sun, Hongmei Chen, Wei Xing, Manoj Kamalanathan, Patrick G. Hatcher, Maureen H. Conte, Antonietta Quigg, Peter H. Santschi Jan 2020

Molecular Nature Of Marine Particulate Organic Iron-Carrying Moieties Revealed By Electrospray Ionization Fourier-Transform Ion Cyclotron Resonance Mass Spectrometry (Esi-Fticrms), Chen Xu, Peng Lin, Luni Sun, Hongmei Chen, Wei Xing, Manoj Kamalanathan, Patrick G. Hatcher, Maureen H. Conte, Antonietta Quigg, Peter H. Santschi

Chemistry & Biochemistry Faculty Publications

Marine sinking particulate organic matter (POM), acting as a link between surface primary production and burial of organic matter in marine sediments, undergoes a variety of physical and biochemical alterations on its way to the deep ocean, resulting in an increase in its un-characterizable proportion with diagenesis. Further, the binding ligands in POM for iron, an essential nutrient to marine life and tightly coupled with organic matter, has rarely been studied. In the current study, we employed an approach combining sequential extraction with ultrahigh resolution mass spectrometry (ESI-FTICRMS), in order to explore and unravel the chemical characteristics of organic matter …

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Influences Of Hillslope Biogeochemistry On Anaerobic Soil Organic Matter Decomposition In A Tundra Watershed, Michael Philben, Neslihan Taş, Hongmei Chen, Stan D. Wullschleger, Alexander Kholodov, David E. Graham, Baohua Gu Jan 2020

Influences Of Hillslope Biogeochemistry On Anaerobic Soil Organic Matter Decomposition In A Tundra Watershed, Michael Philben, Neslihan Taş, Hongmei Chen, Stan D. Wullschleger, Alexander Kholodov, David E. Graham, Baohua Gu

Chemistry & Biochemistry Faculty Publications

We investigated rates and controls on greenhouse gas (CO2 and CH4) production in two contrasting water‐saturated tundra soils within a permafrost‐affected watershed near Nome, Alaska, United States. Three years of field sample analysis have shown that soil from a fen‐like area in the toeslope of the watershed had higher pH and higher porewater ion concentrations than soil collected from a bog‐like peat plateau at the top of the hillslope. The influence of these contrasting geochemical and topographic environments on CO2 and CH4 production was tested in soil microcosms by incubating both the organic‐ and mineral‐layer …

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Tetrathiafulvalene: A Gate To The Mechanochemical Mechanisms Of Electron Transfer Reactions, Richard Chen, Mehmet Kerem Gokus, Silvina Pagola Jan 2020

Tetrathiafulvalene: A Gate To The Mechanochemical Mechanisms Of Electron Transfer Reactions, Richard Chen, Mehmet Kerem Gokus, Silvina Pagola

Chemistry & Biochemistry Faculty Publications

This report describes aspects of our previous studies of the mechanochemical synthesis of charge transfer complexes of the electron donor tetrathiafulvalene, which are relevant to the use of laboratory X-ray powder diffraction for ex situ monitoring of mechanochemical reactions toward investigating their mechanisms. In particular, the reaction of tetrathiafulvalene and chloranil was studied under neat mechanochemical conditions and liquid-assisted grinding with diethyl ether (1 μL/mg). The product in both cases is the green tetrathiafulvalene chloranil polymorph and the mechanism of the redox reaction is presumably the same. However, while the kinetic profile of the neat mechanochemical synthesis was fitted with …

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Measured Optical Absorption Cross Sections Of Tio, Peter Bernath Jan 2020

Measured Optical Absorption Cross Sections Of Tio, Peter Bernath

Chemistry & Biochemistry Faculty Publications

A laboratory emission spectrum of TiO in the visible and near-infrared regions (476–1176 nm) has been calibrated and corrected. High-resolution experimental absorption cross sections for TiO with natural isotopic abundance are provided at a temperature of about 2300 K. These cross sections have been compared with those derived from the ExoMol line list. The experimental cross sections can be used directly as a template for cross correlation TiO detection in hot Jupiter exoplanets.

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Thyroxine Binding To Type Iii Iodothyronine Deiodinase, Craig A. Bayse, Eric S. Marsan, Jenna R. Garcia, Alexis T. Tran-Thompson Jan 2020

Thyroxine Binding To Type Iii Iodothyronine Deiodinase, Craig A. Bayse, Eric S. Marsan, Jenna R. Garcia, Alexis T. Tran-Thompson

Chemistry & Biochemistry Faculty Publications

Iodothyronine deiodinases (Dios) are important selenoproteins that control the concentration of the active thyroid hormone (TH) triiodothyronine through regioselective deiodination. The X-ray structure of a truncated monomer of Type III Dio (Dio3), which deiodinates TH inner rings through a selenocysteine (Sec) residue, revealed a thioredoxin-fold catalytic domain supplemented with an unstructured Ω-loop. Loop dynamics are driven by interactions of the conserved Trp207 with solvent in multi-microsecond molecular dynamics simulations of the Dio3 thioredoxin(Trx)-fold domain. Hydrogen bonding interactions of Glu200 with residues conserved across the Dio family anchor the loop's N-terminus to the active site Ser-Cys-Thr-Sec sequence. A key long-lived loop …

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Oxidation Of Aldehydes To Nitriles With An Oxoammonium Salt: Preparation Of Piperonylonitrile, Nathaniel D. Kaetzel, Kyle M. Lambert, Christopher B. Kelly Jan 2020

Oxidation Of Aldehydes To Nitriles With An Oxoammonium Salt: Preparation Of Piperonylonitrile, Nathaniel D. Kaetzel, Kyle M. Lambert, Christopher B. Kelly

Chemistry & Biochemistry Faculty Publications

No abstract provided.

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Nrlmsis 2.0: A Whole-Atmosphere Empirical Model Of Temperature And Neutral Species Densities, J. T. Emmert, D. P. Drob, J. M. Picone, D. E. Siskind, M. Jones Jr., M. G. Mlynczak, Peter F. Bernath, X. Chu, E. Doornbos, B. Funke, L. P. Goncharenko, M. E. Hervig, M. J. Schwartz, P. E. Sheese, F. Vargas, B. P. Williams, T. Yuan Jan 2020

Nrlmsis 2.0: A Whole-Atmosphere Empirical Model Of Temperature And Neutral Species Densities, J. T. Emmert, D. P. Drob, J. M. Picone, D. E. Siskind, M. Jones Jr., M. G. Mlynczak, Peter F. Bernath, X. Chu, E. Doornbos, B. Funke, L. P. Goncharenko, M. E. Hervig, M. J. Schwartz, P. E. Sheese, F. Vargas, B. P. Williams, T. Yuan

Chemistry & Biochemistry Faculty Publications

NRLMSIS® 2.0 is an empirical atmospheric model that extends from the ground to the exobase and describes the average observed behavior of temperature, eight species densities, and mass density via a parametric analytic formulation. The model inputs are location, day of year, time of day, solar activity, and geomagnetic activity. NRLMSIS 2.0 is a major, reformulated upgrade of the previous version, NRLMSISE-00. The model now couples thermospheric species densities to the entire column, via an effective mass profile that transitions each species from the fully mixed region below ~70 km altitude to the diffusively separated region above ~200 km. Other …

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Recent Developments In The Pyscf Program Package, Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus J. Eriksen, Yang Gao, Sheng Gun, Jan Hermann, Matthew R. Hermes, Kevin Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D. Mcclain, Mario Motta, Bastien Mussard, Hung Q. Pham, Artem Pulkin, Wirawan Purwanto, Paul J. Robinson, Enrico Ronca, Elvira R. Sayfutyarova, Maximillian Scheurer, Henry F. Schurkus, James E.T. Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K. Wagner, Xiao Wang, Alec White, James Daniel Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Yu Sokolov, Garnet Kin-Lic Chan Jan 2020

Recent Developments In The Pyscf Program Package, Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus J. Eriksen, Yang Gao, Sheng Gun, Jan Hermann, Matthew R. Hermes, Kevin Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D. Mcclain, Mario Motta, Bastien Mussard, Hung Q. Pham, Artem Pulkin, Wirawan Purwanto, Paul J. Robinson, Enrico Ronca, Elvira R. Sayfutyarova, Maximillian Scheurer, Henry F. Schurkus, James E.T. Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K. Wagner, Xiao Wang, Alec White, James Daniel Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Yu Sokolov, Garnet Kin-Lic Chan

University Administration Publications

PySCF is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows. This paper explains the design and philosophy behind PySCF that enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using PySCF as a development environment. We then summarize the capabilities of PySCF for molecular and solid-state simulations. Finally, we describe the growing ecosystem of projects that use PySCF across the domains of quantum chemistry, materials science, machine learning, and …

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A Validated Uplc-Ms/Ms Method For The Determination Of Aliphatic And Aromatic Isocyanate Exposure In Human Urine, Maggy Lépine, Lekha Sleno, Jacques Lesage, Sébastien Gagné Jan 2020

A Validated Uplc-Ms/Ms Method For The Determination Of Aliphatic And Aromatic Isocyanate Exposure In Human Urine, Maggy Lépine, Lekha Sleno, Jacques Lesage, Sébastien Gagné

Études primaires

4,4′-Methylenediphenyldiisocyanate (MDI), toluenediisocyanate (2,4-TDI and 2,6-TDI), and 1,6′-hexamethylenediisocyanate (HDI) are all commonly used in the production of polyurethane-containing materials in different application areas. Workers exposed occupationally to these compounds may develop sensitization with the potential to lead to asthma. Isocyanates are metabolized in vivo by conjugation to macromolecules and/or by acetylation prior to being eliminated in urine. The hydrolysis of urine samples releases free amine compounds from these metabolites as biomarkers of exposure, specific to each parent isocyanate: 4,4′-methylenedianiline (MDA), toluenediamine (2,4-TDA and 2,6-TDA), and hexamethylenediamine (HDA). To address the need for a validated method that could be used for …

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Synthesis, Characterization, And Reactivity Of Palladium Proazaphosphatrane Complexes, Adrian D. Matthews Jan 2020

Synthesis, Characterization, And Reactivity Of Palladium Proazaphosphatrane Complexes, Adrian D. Matthews

Honors Theses

Palladium-catalyzed cross-coupling reactions provide an efficient pathway to a wide variety of otherwise inaccessible compounds. In this study, the synthesis and reactivity of novel palladium proazaphosphatrane complexes that are believed to be intermediates in C–N cross-coupling reactions are described. Both the fundamental reactivity of these complexes and elementary steps involved in a catalytic process are demonstrated. The catalytic viability of palladium proazaphosphatrane complexes is shown through stoichiometric and catalytic cross-coupling reactions. Our findings support the long-standing hypothesis that proazaphosphatranes are conformationally flexible ligands that stabilize a number of catalytic intermediates.

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A Model Experiment To Investigate The Possibility Of Glyphosate Contamination In St. Kitts And Nevis, Winston Fu Jan 2020

A Model Experiment To Investigate The Possibility Of Glyphosate Contamination In St. Kitts And Nevis, Winston Fu

Honors Undergraduate Theses

Glyphosate is a broad-spectrum herbicide that is used globally to combat the spread of weeds among crops. Not all countries around the world have been using the herbicide. For example, island countries such as Dominica and St. Kitts and Nevis do not use the herbicide on their crops. However, St. Kitts and Nevis imports food and other agricultural products from around the world, leading to the hypothesis that glyphosate is contaminating the soil through those imported products. The aim of this research project was to determine if glyphosate is present in the island country of St. Kitts and Nevis. A …

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Seaweed As A Carrier For Microplastics, Stephanie M. Rodriguez Jan 2020

Seaweed As A Carrier For Microplastics, Stephanie M. Rodriguez

Honors Undergraduate Theses

Analysis of seaweed as a vector for microplastics is an integral part of understanding the formation and deposition of micro-sized plastic waste in seawater. The project itself originated due to the influx of seaweed (and mismanaged plastic waste) residing on the shores of St. Kitts and Nevis and the constant deposition of plastic pollution intertwined within the seaweed. The natural occurrence of the two together lead to the consideration of fragmented plastics remaining on the seaweed. The objective of this research is to stain, identify, and quantify the concentration of microplastics sourced from both store-bought and environmental seaweed samples. A …

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A Solid-Solution Approach To Multivariate Metal-Organic Frameworks And Their Interactions With Light, Wesley Newsome Jan 2020

A Solid-Solution Approach To Multivariate Metal-Organic Frameworks And Their Interactions With Light, Wesley Newsome

Electronic Theses and Dissertations, 2020-2023

This thesis studies the application of a substitutional solid solution (SSS) approach to multivariate metal organic frameworks (MTV MOFs) with a focus on preparing functional organic-inorganic materials. MOFs are a class of crystalline coordination polymers that form 3-dimensional structures with pores. The empty space in the unit cell of these materials allows for the incorporation of functionalized links and leads to a sub-class known as MTV MOFs, where multiple links of varied functionality are incorporated into the same material. MTV MOFs function similarly to the inorganic concept of SSS were a solute atom is dissolved inside a matrix, allowing for …

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Microdialysis: A Method For Quantifying In Situ Nitrogen Fluxes In Soil Microsites, Srusti Maddala, Mary C. Savin, Julie A. Stenken, Lisa S. Wood Jan 2020

Microdialysis: A Method For Quantifying In Situ Nitrogen Fluxes In Soil Microsites, Srusti Maddala, Mary C. Savin, Julie A. Stenken, Lisa S. Wood

Discovery, The Student Journal of Dale Bumpers College of Agricultural, Food and Life Sciences

Microdialysis, a diffusion-based sampling technique commonly used in biomedical research, has recently been recognized as a candidate for monitoring chemical changes in the rhizosphere. The information it provides about nutrient diffusion may improve nitrogen use efficiency, leading to enhanced management and success of restoration projects. The objective of this study was to determine the efficacy of microdialysis sampling to quantify the relative recoveries (RR%) of nitrate-N and ammonium-N, the two inorganic nitrogen compounds typically found in soil. The effects of microdialysis flow rate, sample medium concentration, and the presence of both analytes in solution on the relative recoveries obtained from …

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New Rna Research Demonstrates Prebiotic Possibility, David W. Ball Jan 2020

New Rna Research Demonstrates Prebiotic Possibility, David W. Ball

Chemistry Faculty Publications

No abstract provided.

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