Electronic, vibrational and magnetic properties of a novel C_{48}N_{12} aza-fullerene

We study the structural, electronic, vibrational and magnetic properties of a novel ${\rm C}_{48}{\rm N}_{12}$ aza-fullerene using density functional theory and restricted Hartree-Fock theory. Optimized geometries and total energy of this fullerene have been calculated. We find that for ${\rm C}_{48}{\rm N}_{12}$ the total ground state energy is about -67617 eV, the HOMO-LUMO gap is about 1.9 eV, five strong IR spectral lines are located at the vibrational frequencies, 461.5 ${\rm cm}^{-1}$, 568.4 ${\rm cm}^{-1}$, 579.3 ${\rm cm}^{-1}$, 1236.1 ${\rm cm}^{-1}$, 1338.9 ${\rm cm}^{-1}$, the Raman scattering activities and depolarization ratios are zero, and 10 NMR spectral signals are predicted. Calculations of diamagnetic shielding factor, static dipole polarizabilities and hyperpolarizabilities of ${\rm C}_{48}{\rm N}_{12}$ are performed and discussed.Comment: published in Chem.Phys.Let

Pseudopolymorphic transitions of niclosamide monitored by Raman spectroscopy

Niclosamide suffers pseudopolymorphic transformations when exposed to different ambient conditions, which can lead to changes in its bioavailability. In this study, the kinetics of the pseudopolymorphic transitions of niclosamide crystals are characterized. FT-Raman spectroscopy is used to quantify the anhydrate and hydrate forms of niclosamide crystals, mostly because of its high sensitivity to the strong intermolecular interactions present in these systems. The samples are exposed to well-characterized relative humidity (RH) conditions during different periods of time and both water diffusion and polymorphic changes are monitored from the corresponding changes observed in the vibrational spectra. Both hydration and dehydration were found to be single-step processes, with a half-life time of ca. 142 and 63 h, respectively, at 24 °C. Copyright © 2008 John Wiley & Sons, Ltd

Publish or Perish: Barriers faced by Early Career Academics trying to find an outlet for their voice.

Abstract Within academia a culture of ‘publish or perish’ can place pressure on lecturers, often resulting in poor research practices, as an emphasis of ‘quantity over quality’ presides (Richards et al., 2021, p.8). As Kelly (2022) argues, this has resulted in a surge in competition, exacerbated by the increasing number of early career academics (ECAs) and early career researchers (ECRs) entering Higher Education (HE). As the arena to disseminate research widens, the opportunities for ECAs to share their ideas should become more accessible. However, this is not always the case. This short piece explores why disseminating research is so important in the context of HE, as well as identifying some of the barriers faced, with a particular focus on those working as ECAs in post-92 universities. The aim in this piece is to empower new academics to contribute to this ever-growing wealth of knowledge, with some practical guidance and words of support. Keywords Early Career Researchers; Academics; Dissemination; Barriers; Imposter Syndrome; Professional Identit

Market Interdependence In The Pacific Basin Region: Internal Drives And External Influences

This paper examines equity market linkages in the Pacific Basin (PB) region and their relations to other mature markets and also assesses the response of these markets to major global events. Results from weekly data for market pairs and for the region as a whole consistently suggest that markets in the PB region are internally interdependent and exhibit significant external relations mainly with the US (rather than Japan). The presence of potent market linkages seems inconsistent with market efficiency provided that implied trading rules yield risk-adjusted excess returns. However, the results further indicate that PB market linkages, both internally within the region and externally with the US, have endured considerable weaknesses particularly since the September 11, 2001 terrorist attack. Such recent weakening of equity market linkages may have strengthened diversification benefits available to US investors from investing in the PB region. We also obtain evidence indicating that three main factors significantly explain the differing degrees of market linkages across countries in the PB region; namely, exchange-rate volatility, equity market volatility and money-market interlink

Estímulo no crescimento e na hidrólise de atp em raízes de alface tratadas com humatos de vermicomposto: ii - efeito da fonte de vermicomposto.

Um dos fatores mais limitantes para a produção de vermicomposto é a disponibilidade de esterco. Neste trabalho, foi avaliado o efeito da substituição parcial do esterco por bagaço de cana e por resíduos de leguminosa (Gliricidia sepium) na vermicompostagem sobre a qualidade do vermicomposto e sobre a bioatividade dos humatos, avaliadas por meio da análise do crescimento radicular e da atividade das bombas de H+ isoladas de raízes de alface. A substituição do esterco por bagaço de cana e por resíduos de leguminosas não acarretou prejuízo às características químicas dos vermicompostos. No entanto, os humatos isolados dos diferentes vermicompostos apresentaram características químicas distintas,tais como: acidez e propriedades óticas distintas. Os humatos produzidos a partir de esterco de bovino e da mistura esterco bovino + bagaço proporcionaram maiores estímulos no crescimento radicular das plantas de alface, sendo os mais indicados para uso na forma solúvel. A inclusão de resíduos de leguminosas no processo de vermicompostagem produziu humatos sem efeito sobre o desenvolvimento das raízes de alface

Classroom to escape room: an innovative experience to prepare and test students

Paramedicine is a rapidly evolving profession and teaching strategies need to be creative and forward thinking to meet the ever-changing demands of the role. Educational escape rooms incorporate a variety of learning environments in which students participate in a range of simulation-based activities based on solving puzzles and retrieving codes, which result in finding a prize. A mixed methods action research study was undertaken to ascertain whether an escape room approach can increase engagement and attainment in year-one paramedic science degree students at a UK university. The results showed that 100% (n=52) stated they would recommend this activity, 100% (n=52) agreed it helped them to review their teamwork skills and 98% (n=51) said that it improved their communication techniques. Non-technical skills enable the development of technical skills and knowledge within the workplace and are an overarching factor in providing good practice and reducing errors. An escape room approach is arguably an effective teaching method when the activities are based on learning outcomes

Publish or Perish: Barriers faced by Early Career Academics trying to find an outlet for their voice

Within academia a culture of ‘publish or perish’ can place pressure on lecturers, often resulting in poor research practices, as an emphasis of ‘quantity over quality’ presides (Richards et al., 2021, p.8). As Kelly (2022) argues, this has resulted in a surge in competition, exacerbated by the increasing number of early career academics (ECAs) and early career researchers (ECRs) entering Higher Education (HE). As the arena to disseminate research widens, the opportunities for ECAs to share their ideas should become more accessible. However, this is not always the case. This short piece explores why disseminating research is so important in the context of HE, as well as identifying some of the barriers faced, with a particular focus on those working as ECAs in post-92 universities. The aim in this piece is to empower new academics to contribute to this ever-growing wealth of knowledge, with some practical guidance and words of support

Current pretreatment technologies for the development of cellulosic ethanol and biorefineries

Lignocellulosic materials, such as forest, agriculture, and agroindustrial residues, are among the most important resources for biorefineries to provide fuels, chemicals, and materials in such a way to substitute for, at least in part, the role of petrochemistry in modern society. Most of these sustainable biorefinery products can be produced from plant polysaccharides (glucans, hemicelluloses, starch, and pectic materials) and lignin. In this scenario, cellulosic ethanol has been considered for decades as one of the most promising alternatives to mitigate fossil fuel dependence and carbon dioxide accumulation in the atmosphere. However, a pretreatment method is required to overcome the physical and chemical barriers that exist in the lignin–carbohydrate composite and to render most, if not all, of the plant cell wall components easily available for conversion into valuable products, including the fuel ethanol. Hence, pretreatment is a key step for an economically viable biorefinery. Successful pretreatment method must lead to partial or total separation of the lignocellulosic components, increasing the accessibility of holocellulose to enzymatic hydrolysis with the least inhibitory compounds being released for subsequent steps of enzymatic hydrolysis and fermentation. Each pretreatment technology has a different specificity against both carbohydrates and lignin and may or may not be efficient for different types of biomasses. Furthermore, it is also desirable to develop pretreatment methods with chemicals that are greener and effluent streams that have a lower impact on the environment. This paper provides an overview of the most important pretreatment methods available, including those that are based on the use of green solvents (supercritical fluids and ionic liquids)

Following Enzyme Activity with Infrared Spectroscopy

Fourier transform infrared (FTIR) spectroscopy provides a direct, “on-line” monitor of enzymatic reactions. Measurement of enzymatic activity is based on the fact that the infrared spectra of reactants and products of an enzymatic reaction are usually different. Several examples are given using the enzymes pyruvate kinase, fumarase and alcohol dehydrogenase. The main advantage of the infrared method is that it observes the reaction of interest directly, i.e., no activity assay is required to convert the progress of the reaction into an observable quantity