Miracle-dz/UniFAR-FTUs huggingface dataset:
Theory of Nuclear Overhauser Enhancement and 13C–1H Dipolar Relaxation in Proton‐Decoupled Carbon‐13 NMR Spectra of Macromolecules

Expressions are presented for the nuclear Overhauser enhancement (NOE), the spin‐lattice relaxation time (T1), and the spin‐spin relaxation time (T2) of a 13C nucleus relaxing by a dipolar interaction with one proton under conditions of complete proton decoupling, and without assuming that the extreme narrowing limit applies. Specific equations are derived for a C–H group in a rigid molecule rotating isotropically and also for a C–H group with one degree of internal motion attached to a molecule undergoing isotropic rotational reorientation. Numerical results are presented for T1, T2, and the NOE of a C–H group in a rigid molecule (undergoing purely dipolar relaxation) as a function of the rotational correlation time (τR) and the resonance frequency (ωC). T1 goes through a minimum when τRωC ≈ 0.8. The NOE varies from the expected value of 2.988 in the extreme narrowing limit to 1.153 when 1/τR is much smaller than the resonance frequency. The numerical results indicate that the signal‐to‐noise ratio in pr.
Building investigative skills and critical thinking for middle school students through inquiry based science lessons

This research analyzes the results of implementing inquiry based science lessons in a middle school classroom to determine if students build critical thinking and inquiry skills. Additionally, the impact of inquiry lessons on my own teaching methods and on student attitude towards science learning was measured. Conclusions have been drawn through analysis of data from pre and post intervention student questionnaires, rubric scoring of student work, as well as analysis of the inquiry lesson plans and impact on teaching methods. Through implementation of specifically designed inquiry based activities requiring students to build upon previous knowledge and providing opportunities to actively construct understanding of science and the natural world, participants showed a minor increase in critical thinking and inquiry skills. Attitude towards science was seen to be more positive after the implementation of the inquiry based lab activities in the experimental group of students. Teaching methods were found to have shifted during inquiry based activity surrounding time management as well as teacher focus and control during student activity. BUILDING INVESTIGATIVE & CRITICAL THINKING v Table of
Threshold and high-frequency behavior of dipole-bound anion photodetachment

An explicit analytic description is given for dipole-bound anion (DBA) as an excess electron bound to the molecular neutral due to its dipole moment. The calculated DBA photodetachment cross-section displays $\propto\omega^{-2}$ behavior for large $\omega$, in complete accordance with the experimental data [Bailey \textit{et al.}, J. Chem. Phys \textbf{104}, 6976 (1996)]. At the threshold the photodetachment cross-section displays the Gailitis--Damburg oscillations.
Zirconium Oxide Nanostructures Prepared by Anodic Oxidation

Zirconium oxide is an advanced ceramic material highly useful for structural and electrical applications because of its high strength, fracture toughness, chemical and thermal stability, and biocompatibility. If highly-ordered porous zirconium oxide membranes can be successfully formed, this will expand its real-world applications, such as further enhancing solid-oxide fuel cell technology. Recent studies have achieved various morphologies of porous zirconium oxide via anodization, but they have yet to create a porous layer where nanoholes are formed in a highly ordered array. In this study, electrochemical methods were used for zirconium oxide synthesis due to its advantages over other coating techniques, and because the thickness and morphology of the ceramic films can be easily tuned by the electrochemical parameters, such as electrolyte solutions and processing conditions, such as pH, voltage, and duration. The effects of additional steps such as pre-annealing and post-annealing were also examined. Results demonstrate the formation of anodic porous zirconium oxide with diverse morphologies, such as sponge-like layers, porous arrays with nanoholes ranging from 40 to 75 nm, and nanotube layers. X-ray powder diffraction analysis indicates a cubic crystallographic structure in the zirconium oxide. It was noted that increased voltage improved the ability of the membrane to staymore » adhered to the zirconium substrate, whereas lower voltages caused a propensity for the oxide film to flake off. Further studies are needed to define the parameters windows that create these morphologies and to investigate other important characteristics such as ionic conductivity. « less
Molecular Dynamics Study of Forced Dissociation Process of Wheat Germ Agglutinin Dimer

Molecular dynamics simulations are performed to study the mechanical dissociation pathways of a wheat germ agglutinin (WGA) dimer under the tensile force exerted by the atomic force microscopy (AFM). We found a dissociation pathway in which both monomer units are elongated and their tertial structures are destroyed before the rupture. The force extension (F-E) curves are found to show successive saw-tooth peaks indicating the stepwise destruction of interactions inside monomer structures. In addition, the interactions at their interfaces are found to be destroyed at the largest force peak. At the rupture where the dimer dissociates completely, a small jump is observed in the F-E curve, which amounts to 70 pN. [DOI: 10.1380/ejssnt.2009. 825]
New organic compounds based on N-fluorene-carbazole moiety for dye-sensitized solar cells. Computational study.

In this work we are interested to the theoretical study of new organic dyes comprising N-fluorene-carbazole moiety as an electron-donating group, several unit based on thiophene (Th), dithiophene (2Th), 3.4-ethylenedioxythiophene (EDOT), dithienothiophene (DTT) or 4-dicyanomethylene-4H-cyclopenta [2.1-b; 3-4-b']-dithiophene (CDM) and 4H-cyclopenta [2.1-b; 3.4-b']-4-dithiophene sulfone (CPDS) as π-spacer and a cyanoacrylic acid as the anchoring group in the molecular framework. For identical electron donor groups, we introduced different π-spacer to examine their effect on the structural and electronic properties This study was performed by the density functional theory (DFT) method at B3LYP level the 6-31G(d,p). The HOMO, LUMO, band gap energy, ionization potentials (IPs), electron affinities (EAs) of these dyes has been calculated and reported in this paper. The electronic absorption and emission spectra of these dyes are studied by Time-Dependent Density Functional Theory (TD-DFT) calculations. Our aim is first to confirm and improve properties of these studied dyes. Second, to explore their electronic and spectroscopic properties on the basis of the DFT quantum chemical calculations. Third, to elucidate the parameters that influence the photovoltaic efficiency toward better understanding of the structure–property relationships. We think that the presented study of structural, electronic and optical properties for these dyes could help to design more efficient functional photovoltaic organic materials.
Intramolecular NMe2H Elimination and Fulvene Coupling Leading to Novel Allyl-Bridged Zirconocene and Hafnocene Complexes.

Deprotonation of the aminofulvene 1 with LiCH(SiMe3)2 provides 2, which reacts with MCl4 (M=Zr or Hf) by intramolecular NMe2H elimination and coupling of the fulvene moieties to form complex 3 or 4. This reaction is a useful synthetic pathway to allyl-bridged ansa-metallocenes, especially those with a conjugated 14 π electron system. R'=dimethylamino.
Supercapacitors based on hybrid carbon nanofibers containing multiwalled carbon nanotubes

Hybrid carbon nanofibers containing multiwalled carbon nanotubes (CNTs) were produced by electrospinning CNTs suspended in a solution of polyacrylonitrile in N,N-dimethylformamide, followed by carbonization and activation using a hydroperoxide–water steam mixture at 650 °C. Transmission electron microscopy and scanning electron microscopy were used to observe the morphology of the CNT-embedded carbon nanofibers. The specific surface area of the nanofibers was measured using the Brunauer–Emmett–Teller method. The electrochemical properties of the nanofibers were characterized by cyclic voltammetry and galvanotactic charge/discharge in 1 M H2SO4 electrolyte. The specific capacitance of electric double-layer capacitors containing CNT-embedded carbon nanofibers as electrodes reached 310 F g−1, which is almost double that obtained for capacitors containing virgin carbon nanofibers as electrodes. The CNTs embedded in the carbonized electrospun nanofibers provide improved conductive pathways for charge transfer in the electrodes and therefore lead to a significantly enhanced specific capacitance.
The extraordinary chemistry of ordinary things

An Introduction to Chemistry Atoms and Elements Chemical Bonding Discovering the Secrets of the Nucleus Using the Secrets of the Nucleus Oxidation and Reduction An Introduction to Organic Chemistry Petroleum Counting Chemical Particles Acids and Bases Solids, Liquids and Surfaces Food Fats and Oils Carbohydrates Proteins Minerals and Vitamins Health Foods, Junk Foods and Chemical Additives Poisons, Toxins, Hazards and Risks Gases Polymers and Plastics Cosmetics and Personal Care.
Learning in student-generated T.V. commercials enhanced by computer technology

Ibaraki University, Mito, Japan joyce@mx.ibaraki. ac.jp In general, English language classes have used advertising mainly for cultural and linguistic content as well as to develop critical thinking but, to date, few teachers have taken advantage of computer technology to have their students create short commercials. This paper will focus on a collaborative project which incorporates filming and video-editing, and will examine student perceptions about the use of video production from feedback gained in interviews and reports and the ensuing learning when communicating in English. The project involved short, student-generated TV commercials produced by two monolingual English classes of third year undergraduates in Japan. Techniques include brainstorming, storyboarding, making dialogues, filming, video editing (iMovie2), and portfolio assessment, etc.
Sexual health in relation to religious beliefs: perceptions of young women living in Khayelitsha

South Africa continues to have the highest HIV-prevalence in the world, in addition to other sexual health-related issues. A vast majority of its population is also religiously affiliated with Christianity. This study sought to understand how young women living in Khayelitsha experience the relationship between sexual health and religion within the context of uncertainty and socio-economic deprivation. How their sexual health-decision making unfolds given the tensions that arise between religious expectations and socio-economic realities and how they perceive the partnership between religious organisations and public health facilities offering sexual health services was also explored. Data collection consisted of ethnographic field notes, 11 semi-structured interviews and 3 focus group discussions with 6 people in each group. Data were then analysed using a thematic analysis approach. The findings reveal that young women experience the tension between religious expectations and their socio-economic realities through the “moral dichotomisation of right and wrong” and that this, in addition to the ‘dynamics of hypervulnerability’ consisting of gender inequalities and economic vulnerability, leads to a sense of lacking control over sexual Shehani Perera prrshe004@myuct.ac. za 1 School of Public Health and Family Medicine, Faculty of Health Sciences, University of Cape Town
Factors Affecting the Biomass and Lipid Production from Chlorella sp. TISTR 8990 under Mixotrophic Culture

Effects of media compositions on biomass and lipid accumulation of the isolate Chlorella sp. TISTR 8990 were investigated under a Plackett-Burman experimental design with mixotrophic cultivation conditions. Under this experimental design there were 15 different runs with ten factors-yeast extract, KH 2 PO 4 , MgSO 4 , FeSO 4 , MnCl 2 , CuSO 4 , Na 2 MoO 4 , H 3 BO 3 , ZnSO 4 and pH. Cultures were grown mixotrophically under 16 h light and 8 h dark regime at 30 oC for a period of 7 days. During the light regime, the light intensity at the surface of the vessels and agitation speed were set to 67.5 µmol photons m -2 s -1 and 150 rpm, respectively. Initial cell concentration was set to an absorbance (A 540 ) of 0.5. For high biomass production (2.2 g/L, run no. 6), the most effective and significant factors were yeast extract, KH 2 PO 4 , FeSO 4 and ZnSO 4 at concentrations 0.3 g/L, 0.3 g/L, 3 mg/L and 0.3 mg/L, respectively. Whereas for high lipid accumulation (19.59 %DCW, run no. 2), these were KH 2 PO 4 , pH and yeast extract, at a level of 1.7 g/L, 6.0 and 0.1 g/L, respectively. No significant factors were obtained for higher lipid content. The best treatment for biomass and lipid content was run no. 6, whose medium formula consisted of 0.3 g/L yeast extract, 1.7 g/L KH 2 PO 4 , 1.7 g/L MgSO 4 , 1 mg/L FeSO 4 , 0.9 mg/L MnCl 2 , and pH 7.0, together with fixed concentrations of glucose, NaHCO 3 and KNO 3 at 5 g/L, 0.05 g/L and 0.5 g/L, respectively.
Green Synthesis of CuO Nanoparticles using Phyllanthus Amarus Leaf Extract and their Antibacterial Activity Against Multidrug Resistance Bacteria

In the present study, we report biologically oriented process for green synthesis of CuO nanoparticles by using eco friendly and non-toxic Phyllanthus amarus leaf extract. Powder X-Ray Diffraction (XRD) analysis revealed that synthesized CuO nanoparticles are in monoclinic phase with average particle size of 20 nm. The antibacterial activity of these nanoparticles was tested against various multidrug resistance bacteria viz. both Gram-positive (B. subtilis and S. aureus) and Gram-negative (E.coli and P. aeruginosa). Further, these nanoparticles show higher antibacterial activity against B. subtilis followed by S. aureus, P. aeruginosa and E.coli. Keywords— nanoparticles, plant extract, multidrug resistance bacteria, Phyllanthus amarus
Effect of Zr Addition on Sol-Gel Processed InZrZnO Thin-Film Transistor

In this study, solution-processed InZrZnO thin films and a newly developed thin-film transistors (TFTs) were fabricated and characterized electrically. The InZrZnO TFTs were investigated according to the variation of the Zr-metal doping concentration. It was found that the off currents of InZrZnO TFTs were greatly influenced by the composition of Zr atoms suppressing formation of oxygen vacancies. The optimal transistor of InZrZnO channel layer shows good performance properties. The electrical characteristics of a 2.92 mol% Zr-doped InZnO TFT shows a field effect mobility of 0.05 cm2 V−1 s−1, a threshold voltage of 6.1 V, an on/off ratio of 1.4 × 107, and a subthreshold swing of 0.42 V/dec. The InZrZnO TFT also shows better bias stability than undoped InZnO TFT, suggesting Zr plays a key role in regards to stability of TFT.
Decoupling of urban and rural construction land and population change in China at the prefectural level

: Based on the decoupling theory, this study analyzed the urban, rural, and urban- rural construction land and population change decoupling status and characteristics in China at the prefectural level. A decoupling-based land-use zoning model was built to explore land conversion and intensive utilization strategy in different land use zones. The results show that: (1) At the national level, the relationship of urban- rural human population and construction land was in an uncoordinated state. During 2010- 2016, urban construction land and population both stably increased. However, rural construction land significantly expanded while rural population has been rapidly decreasing at the same time. (2) At the prefectural level, the decoupling types of cities in China varied in different dimensions. Cities whose urban- rural human- land relationships were uncoordinated accounted for 74.2% of all cities in China. Meanwhile, cities with uncoordinated urban human-land relationships accounted for 36.2% of all cities in China. Besides, 81.6% of all cities in China had uncoordinated rural human-land relationships. (3) On the basis of decoupling types, land use were divided into four types, including urban-rural intensive, urban intensive, rural intensive, and urban- rural extensive. Cities in urban intensive and urban- rural extensive zones accounted for 97.9% of all cites in China. According to the characteristics of different land use zones, this study suggested various regulatory and control countermeasures, in order to promote the sustainable development in urban and rural areas.
Laser Desorption Ionization Mass Spectrometry by Using Surface Plasmon Excitation on Gold Nanoparticle

We show development of a laser desorption/ionization (LDI) method with ultrahigh sensitivity by adding gold nanoparticles with a diameter of several tens of nanometers into a sample solution. In this paper, we succeeded in detection of an ultratrace amount of sample molecules, which is less than several hundred zeptomoles. This result suggest that the charge interaction based on surface plasmon (SP) excitation is very effective for ultrahigh sensitivity in LDI method.
Characterization of the physical, chemical, and optical properties of atmospheric aerosol particles in New Hampshire

Tropospheric aerosol particles directly affect the radiative budget of the Earth, and degrade visibility, by scattering and absorbing short-wavelength solar radiation. However, the radiative effect of aerosols is highly uncertain due to the non-uniform spatial distribution of the particles over Earth, their heterogeneous chemical composition, and their variable size. This dissertation quantifies some of the physical, chemical, and optical (radiative) properties of aerosols at different locations within New Hampshire (NH) from spring 2000 to fall 2001. During spring 2000, a 1-month study conducted at a mountaintop location adjacent to the White Mountain National Forest in northern NH showed that synoptic-scale air mass transport heavily influenced aerosol properties, and hence regional visibility. During W/SW flow, aerosol parameters and haziness were generally twice as high as times of N/NE flow. Similar transport dependent results were observed in October 2000 during a regional pollution event. Pollutants built-up in concentration during 22--28 October, culminated on 28 October, and then dropped 10-fold to background levels within a 6-hour period. Synoptic weather conditions during the transition from high to low pollutant levels indicated that an intense frontal boundary traversed the region, serving as a divide between a warm, humid, and polluted air mass from the W/ SW, and a cold, dry, and clean air mass advancing out of Canada. Further work connecting air mass transport and aerosol variability in southern NH revealed that maximum aerosol optical depth (AOD) occurred in summer and was primarily associated with W/SW flow. Minimum AOD occurred in winter and was generally associated with N/NE flow. Mass scattering and absorption efficiencies of PM2.5 did not vary significantly between times of transport from different source regions and were very close to theoretical values. Maximum positive values of aerosol direct radiative forcing occurred in winter and maximum negative values in summer; differences that can be primarily attributed to seasonal changes in surface reflectance and the relatively low values of single scatter albedo observed in winter. A comparison of AOD to retrievals by the satellite-based Moderate Resolution Imaging Spectrometer showed a good correlation (r2 = 0.66; n = 46) during a 4-month period in 2001.
Rapid assay for the determination of residues of amprolium and ethopabate in chicken meat by HPLC

A simple, rapid and sensitive HPLC method for the determination of amprolium and ethopabate in chicken meat, is presented. The samples were extracted with acetone, the organic layer then being separated and evaporated to dryness (ethopabate analyse). Employing traditional liquid-liquid extraction, a clean extract was obtained from the water phase (amprolium analyse). The limits of quantification were 5 and 1 ng/g for amprolium and ethopabate, respectively.
High Selective Extraction Ability for Platinum-group Metals Based on Thiacalix[6]arene Derivatives

Calix[n]arenes (CnAs) have been attracting much attention as a versatile host molecule in molecular recognition chemistry or supramolecular chemistry because variety functional groups were easily introduced at the lower rim (the phenolic hydroxy groups) and the upper rim (the para position) in CnAs. For example, in order to bind metal ions, CnAs derivatives have been synthesized by introduction of functional groups containing O, N, S and P as donor atoms. Those modified CnAs have studied as ligands for extraction or sensing system of metal ions [1]. Recently, considerable attention has been focused on thiacalix[n]arenes (TCnAs) as counterpart of CnAs because of bearing many features which are not presented in chemistry of CnAs [2]. TCnAs are composed of benzene rings, linked via sulfur bridges instead of methylene units of CnAs and themselves can make host-guest complexation with metal ions because of high affinity for metal ions by sulfide group [3]. Therefore, many studies on extraction for metal ions by TCnAs have been reported such as the selective extraction of alkali metal ions with (ethoxycarbonyl)methoxy groups modified TC4A reported by Iki et al [4]. However, to the best of our knowledge, there are few studies intended for the extraction of rare metals. For example, Torgov et al. have studied extraction of Pd, Ag, Ru and Rh by various TC4A derivatives [5]. A recycle of rare metals from wastes is very important because rare metals are limited in natural resource deposits. Although it needs that a rare metal ion is separated more easily and efficiently from wastes including many kinds of metal ions or some materials, the particular rare metal ion can be hardly separated from various rare metal ions by industrial extracting reagents such as tributylphosphate (TBP), trioctylamine (TOA) and dihexylsulfide (DHS), because of existence some similar properties in the different kinds of rare metal ions. Therefore, novel reagents, which can separate rare metals efficiently, are required. In our previous study, we prepared Platinum Group Metals (PGM) solution from automotive catalyst residue including eight rare metals (Rh, Pd, Pt, Zr, Ce, Ba, La, Y) and one base metal (Al), and studied the metal ion extraction abilities of p-tert-butyl-TC6A and p-tert-butyl-TC4A from PGM solution. The p-tert-butyl-TC6A High Selective Extraction Ability for Platinum-group Metals Based on Thiacalix[6]arene Derivatives