cometadata/datacite-rtg-text-other-reclassification-records huggingface dataset:
Density functional study of the phosphate diester hydrolysis of RNA in RNA/DNA hybrid by RNase HI
Creators: name: Nakamura, Haruki
name: Kita, Makoto
name: Takano, Yu
Publisher: name: Taylor & Francis
Year: 2014
Subjects: Uncategorised

description: Ribonuclease HI (RNase HI) catalyses the non-specific hydrolysis of RNA in an RNA/DNA hybrid. This enzyme is found in almost all organisms and involved in replication initiation and DNA topology restoration. A similar fold has been observed in other enzymes such as DNA transposases. In particular, RNases HI has emerged as important therapeutic targets because the enzymatic activity is absolutely required for proliferation of HIV and other retroviruses. The X-ray crystallographic structures of RNase HI revealed that the Mg2+ ion is essential for the enzymatic reaction and that Asp and Glu coordinate to the Mg2+ ion. There are, however, controversies about the catalytic mechanism of RNase HI, the number of Mg2+ ions, the proton transfer pathway, and the protonation states of the active site residues. In the present study, we have explored the hydrolysis of the phosphate diester group of RNA by RNase HI using density functional theory to elucidate how many Mg2+ ions are required for the catalysis of RNase HI. Our computation demonstrates that both one- and two-metal models show the stepwise hydrolysis pathway via a pentacovalent intermediate. However, the activation barrier of the two-metal model is lower than that of the one-metal model by 11.7 kcal/mol.
Electrocyclic [1,5] hydrogen shift in the thermal elimination kinetics of phenyl acetate and p-tolyl acetate in the gas phase: a density functional theory study
Creators: name: Marquez, Edgar
name: Maldonado, Alexis
name: Rosas, Felix
name: Ramirez, Beatriz
name: Cordova-Sintjago, Tania
name: Chuchani, Gabriel
Publisher: name: Taylor & Francis
Year: 2014
Subjects: Uncategorized

description: The kinetics and mechanisms of thermal decomposition of phenyl acetate and p-tolyl acetate in the gas phase were studied by means of electronic structure calculations using density functional theory methods: B3LYP/6-31G(d,p), B3LYP/6-31++G(d,p), B3PW91/6-31G(d,p), B3PW91/6-31++G(d,p), MPW1PW91/6-31G(d,p), MPW1PW91/6-31++G(d,p), PBE/6-31G(d,p) and PBE/6-31++G(d,p). Two possible mechanisms have been considered: mechanism A is a stepwise process involving electrocyclic [1,5] hydrogen shift to eliminate ketene through concerted six-membered cyclic transition-state structure, followed by tautomerisation of cyclohexadienone or by 4-methyl cyclohexadienone intermediate to give the corresponding phenol. Mechanism B is a one-step concerted [1,3] hydrogen shift through a four-membered cyclic transition-state geometry, to produce ketene and phenol or p-cresol. Theoretical calculations showed reasonable agreement with experimental activation parameters when using the Perdew, Burke and Ernserhof (PBE)functional, through the stepwise [1,5] hydrogen-shift mechanism. For mechanism B, large deviation for the entropy of activation was observed. No experimental data were available for p-tolyl acetate; however, theoretical calculations showed similar results to phenyl acetate, thus supporting the stepwise mechanism for both phenyl acetate and p-tolyl acetate.
Shaping modern cities: structural continuity and change in Carlton, Melbourne 1870-1970
Creators: name: Groenhart, Lucy
name: Wood, Gavin
name: Hurley, John
Publisher: name: Swinburne
Year: 2024

description: This paper examines the nature of urban change at the micro-scale in Melbourne from 1870 to 1970. The research forms part of an ongoing international collaboration on the shaping of modern cities. The focus of the broader research programme is the extent of persistence and path dependence in city structures. The central hypothesis is that city structures change slowly, because of inertia, increasing returns and transactions costs, but there are defining periods that produce major changes. These changes may flow from deliberative institutional interventions (such as infrastructure investment and policy change) or exogenous shocks (such as natural disaster, war, and macro-economic shifts). The research will test the hypothesis by collating and examining long-term primary data on urban evolution in London, Birmingham, Glasgow and Melbourne. This paper presents the conceptual and theoretical framing of this programme of research, along with findings from the second phase of our empirical work conducted in the suburb of Carlton, Melbourne. The empirical data enables comparison of the evolution of two locations within Carlton. The paper provides a detailed long run account of land use and land value based on rate records, census data, and planning schemes; and documents continuity and change in urban characteristics over a 100 year period. The findings and discussion focus on the role of land ownership patterns and built materials in determining rates of urban structural change. The paper argues that understanding long run continuity and change in city structure provides valuable insight into contemporary urban trends and city futures.
Dynamics of charge transfer at Au/Si metal-semiconductor nano-interface
Creators: name: Kilin, Dmitri
name: Yulun Han
name: Tretiak, Sergei
Publisher: name: Taylor & Francis
Year: 2014
Subjects: Uncategorized

description: An ab initio analysis of the periodic array of Au/Si nanostructure composed of gold clusters linked to silicon quantum dot (QD) co-doped by aluminium and phosphorus along [111] direction is presented in this paper. The density functional theory (DFT) is used to compute the electronic structure of the simulated system. Non-adiabatic coupling implemented in the form of dissipative equation of motion for reduced density matrix is used to study the phonon-induced relaxation in the simulated system. The density of states clearly shows that the formation of Au–Si bonds contributes states to the band gap of the model. Dynamics of selected photo-excitations shows that hole relaxation in energy and in space is much faster than electron relaxation, which is due to the higher density of states of the valence band.
Electronic records management an old solution to a new problem: governments providing the right information to the right stakeholders
Creators: name: Nguyen, Thuy
name: Stockdale, Rosemary
name: Scheepers, Helana
name: Sargent, Jason
Publisher: name: Swinburne
Year: 2024

description: The rapid development of technology and the introduction of Government 2.0 (Gov 2.0) generate large data sets. At the same time research into these large data set has become popular and has been coined 'Big Data'. On the other hand there is a long standing discipline for controlling and governing the important data of an organisation called Electronic Records Management (ERM). This paper investigates the challenges identified in the literature for Gov 2.0, Big Data and ERM. We conclude that a key building block in providing the right information to the right stakeholders could potentially be ERM with its well established governance policies. Future research is necessary to address the specific constraints and expectations placed on governments in terms of data retention and use.
Echo Effects of Health Shocks: The Intergenerational Consequences of Prenatal and Early-Life Malnutrition during the Great Leap Forward Famine in China
Creators: name: Li, Jinhu
name: Menon, Nidhiya
Publisher: name: Taylor & Francis
Year: 2021
Subjects: subject: 59999 Environmental Sciences not elsewhere classified
subject: FOS: Earth and related environmental sciences
subject: Sociology
subject: FOS: Sociology
subject: 69999 Biological Sciences not elsewhere classified
subject: FOS: Biological sciences
subject: Science Policy
subject: Computational Biology

description: Relatively few studies have examined the ‘echo effect’ of health shocks related to prenatal and early-life malnutrition, that is, whether the legacy of such shocks is transmitted to the next generation. This study addresses this gap by leveraging extreme malnutrition during the Great Leap Forward famine in China, and by examining its intergenerational consequences. Using a difference-in-differences framework, we estimate the effect of the famine on a wide range of outcomes of children of mothers who were exposed in-utero and in early-life including income, education, and employment, indicators that have not been considered in detail before. Using a refined measure of famine exposure at the prefecture level in rural areas, and by exploiting rich data on those directly affected and their children, we find that on average, the famine had negative echo effects on second-generation outcomes. These echo effects are primarily due to adverse impacts on daughters. Mechanisms include impacts of the famine on the human capital of mothers, and suggestive evidence of son preference. Our results withstand a battery of robustness, specification and falsification checks.
Weather Shocks, Coping Strategies and Household Well-being: Evidence from Rural Mauritania
Creators: name: Ba, MAMOUDOU
name: Mughal, Mazhar
Publisher: name: Taylor & Francis
Year: 2021
Subjects: subject: Medicine
subject: Ecology
subject: FOS: Biological sciences
subject: Sociology
subject: FOS: Sociology
subject: 69999 Biological Sciences not elsewhere classified
subject: Science Policy

description: In this study, we analyse geo-coded climate data matched with two rounds of household surveys from Mauritania to compare the impact of the 2008 and 2014 droughts on rural households’ welfare and the adaptation strategies they employed. The 2008 and 2014 droughts differ sharply in intensity. The 2008 drought was localised with about 45% rural households reporting loss of livestock. In contrast, the 2014 drought was the worst in a decade and affected nearly all parts of the country. We find that households living in the districts where the 2014 drought was at least one standard deviation more intense relative to the district’s long-term precipitation average have an 11.9% lower per capita consumption and 8.9% higher likelihood of falling below the poverty line compared to households which faced less-intense drought. We observe no such welfare losses during the 2008 drought. Change in household asset portfolio sheds light on these findings: Household wealth fell during both periods of drought, implying that farm households attempted to maintain consumption by liquidating assets, especially livestock. However, ownership of small ruminants grew, suggesting a greater reliance on more drought-resistant livestock species.
Electrocyclic [1,5] hydrogen shift in the thermal elimination kinetics of phenyl acetate and p-tolyl acetate in the gas phase: a density functional theory study
Creators: name: Marquez, Edgar
name: Maldonado, Alexis
name: Rosas, Felix
name: Ramirez, Beatriz
name: Cordova-Sintjago, Tania
name: Chuchani, Gabriel
Publisher: name: Taylor & Francis
Year: 2014
Subjects: Uncategorised

description: The kinetics and mechanisms of thermal decomposition of phenyl acetate and p-tolyl acetate in the gas phase were studied by means of electronic structure calculations using density functional theory methods: B3LYP/6-31G(d,p), B3LYP/6-31++G(d,p), B3PW91/6-31G(d,p), B3PW91/6-31++G(d,p), MPW1PW91/6-31G(d,p), MPW1PW91/6-31++G(d,p), PBE/6-31G(d,p) and PBE/6-31++G(d,p). Two possible mechanisms have been considered: mechanism A is a stepwise process involving electrocyclic [1,5] hydrogen shift to eliminate ketene through concerted six-membered cyclic transition-state structure, followed by tautomerisation of cyclohexadienone or by 4-methyl cyclohexadienone intermediate to give the corresponding phenol. Mechanism B is a one-step concerted [1,3] hydrogen shift through a four-membered cyclic transition-state geometry, to produce ketene and phenol or p-cresol. Theoretical calculations showed reasonable agreement with experimental activation parameters when using the Perdew, Burke and Ernserhof (PBE)functional, through the stepwise [1,5] hydrogen-shift mechanism. For mechanism B, large deviation for the entropy of activation was observed. No experimental data were available for p-tolyl acetate; however, theoretical calculations showed similar results to phenyl acetate, thus supporting the stepwise mechanism for both phenyl acetate and p-tolyl acetate.
School Fees and Rebel Demobilization: Evidence from Uganda
Creators: name: Lehmann, Michael Christian
Publisher: name: Taylor & Francis
Year: 2021
Subjects: subject: Medicine
subject: Evolutionary Biology
subject: FOS: Biological sciences
subject: Ecology
subject: Sociology
subject: FOS: Sociology
subject: 69999 Biological Sciences not elsewhere classified
subject: Science Policy

description: The government of Uganda eliminated primary school fees during the insurgency of the Lord’s Resistance Army (LRA), a rebel group notorious for abducting school aged boys and girls to turn them into rebels through indoctrination and intimidation. Previous research shows that the no-fee policy, commonly known as the Universal Primary Education (UPE) programme, increases access to education mainly for girls. I test the hypothesis that UPE increases incentives of abducted girls to desert the LRA. Difference-in-differences estimates, which compare the change in desertion of girls in primary school age (treatment group) to the change of older females (control group), support the hypothesis. Investigating possible mechanisms, I find little support for the ‘standard’ opportunity cost hypothesis that dominates the literature, where education increases earning opportunities in the regular economy and thus makes staying with the rebels less attractive. Instead, the evidence supports a ‘novel’ opportunity cost hypothesis that has received little attention thus far: Girls long for education, and the prospect of going to school – which UPE increases substantially – entices them to abandon the rebels.
The use of educational technologies to equip students with 21st century skills
Creators: name: Keane, Therese
name: Keane, William
name: Blicblau, Aaron
Publisher: name: Swinburne
Year: 2024
Subjects: classificationCode: 390303
subject: Higher education
classificationCode: 390405
subject: Educational technology and computing

description: From the end of the last century, information and communication technologies (ICT) have begun a process of transformation of both education and industry. Now and into the future students need the skills to operate in the 21st century. This requires the development of personalised learning that is broader than the 3Rs of reading, writing and arithmetic in order to establish that students are equipped to take their place in the 21st century. What is needed in addition to the 3Rs are the 4Cs of critical thinking & problem solving, effective communication, collaboration & team building and creativity & innovation. The use of ICT is fundamental for the kind of personalised learning needed for the development of the 4Cs but, as the SAMR model makes clear, simply using ICT does not guarantee that the necessary deep learning will occur. What is crucial is the transformative use of ICT for learning. The present work provides direction to teachers who wish to lead in a technological environment of change.
Detecção de Características anatômicas na articulação do Joelho e Tornozelo que Limitam a Execução de Atividade Física em Portadores de Síndrome de Down no DF
Creators: name: Soares, Mariana Pereira Sayago
name: Lemos, Sandra Soares
name: Jônatas De França Barros
Publisher: name: Zenodo
Year: 2001

description: Trabalho apresentado em Congresso.
Desenredando legitimidad: Tres ensayos sobre la percepción de legitimidad / Disentangling legitimacy: Three essays on legitimacy perceptions
Creators: name: Siraz, Sonia S.
Publisher: name: Zenodo
Year: 2020
Subjects: Organizational legitimacy
Entrepreneurship
Legitimacy judgments
Strategies of legitimation
Legitimación organizacional
Emprendimiento
Fundamentos de legitimidad
Estrategias de legitimación

description: This dissertation seeks to add to the understanding of legitimacy and contributes to the organizational legitimacy and entrepreneurship literatures. To do so, this doctoral thesis adopts a legitimacy-as-perception approach from the perspective of evaluators within a multilevel framework of individual or micro level, and collective or macro level judgments. This work first seeks to clarify conceptually the range of legitimacy judgments at collective or macro-level in its first chapter before empirically examining the legitimacy judgment formation processes at individual or micro-level in the next two chapters. More specifically, the first chapter refines the continuum between legitimacy and illegitimacy and clarifies lack of legitimacy at macro level by proposing a typology of five legitimacy states along that continuum as well as indicates associated legitimation strategies. The second chapter explores the process of legitimacy judgment formation of evaluators by investigating how the relative weight of a series of validity cues affects legitimacy judgments and how that relationship is moderated by evaluators’ basic values in the context of a new venture. The third chapter further examines the process of legitimacy judgment formation of evaluators by investigating how validity cues in the form of stereotypes about gender and nationality affect legitimacy judgments about failed entrepreneurs and how that relationship is moderated by evaluators’ beliefs in a just world.
A QM/MM study of nitric oxide reductase-catalysed N2O formation
Creators: name: Shoji, Mitsuo
name: Hanaoka, Kyohei
name: Kondo, Daiki
name: Sato, Akimasa
name: Kamiya, Katsumasa
name: Shiraishi, Kenji
name: Umeda, Hiroaki
Publisher: name: Taylor & Francis
Year: 2014
Subjects: Uncategorized

description: Nitrous oxide (N2O), with a greenhouse effect 300 times that of CO2, is increasingly eliminated into the atmosphere. Using a hybrid quantum mechanics/molecular mechanics (QM/MM) method, we examined nitric oxide reductase-catalysed N2O formation, which includes two important chemical reactions of N–N bond formation and N–O bond cleavage. The N–N bond formation has no activation barrier, but N–O bond cleavage exhibits an activation barrier of 20.9 kcal·mol−1 at the QM/MM level. We show that the N–O bond cleavage occurs via a hyponitrous intermediate (FeB (II; s = 4/2)/N2O2 (−1; s = 1/2)/ (III; s = −1/2)), with bidentate coordination between Glu211 and a non-heme iron atom. The Glu211 coordination decreases the N–O bond cleavage energy barrier by inhibiting the formation of stable, five-membered ring intermediate (FeB–O1–N1–N2–O2–).
The Dataflow Abstract Machine Simulator Framework
Creators: name: Zhang, Nathan
name: Lacouture, Rubens
name: Sohn, Gina
name: Mure, Paul
name: Zhang, Qizheng
name: Kjolstad, Fredrik
name: Olukotun, Kunle
Publisher: name: Zenodo
Year: 2024

description: This artifact contains a virtual machine image in VMDK format, which can be used to reproduce the results in the Dataflow Abstract Machine Simulator Framework [ISCA '24]. Due to the size of the artifact and experiments involved, we recommend using a cloud service to host the virtual machine.

 

This artifact has been compressed with zstd to conserve space.
Deep learning: ICT and 21st century skills
Creators: name: Keane, William
name: Keane, Therese
Publisher: name: Swinburne
Year: 2024

description: One of the key challenges confronting Catholic Education is improving educational quality. A key indicator of improved educational quality is improving student-learning outcomes so that students acquire the skills needed for 21st century learning. These skills include creativity, communication, collaboration and critical thinking as well as being productive users of technology. The acquisition of 21st century skills requires the development of personalised learning that is broader than simply an acquisition of the basics. Leaders have a crucial role to play in understanding student learning and in facilitating a teaching and learning program which moves from surface to deep learning. The use of information and communications technology (ICT) is fundamental for the kind of personalised learning needed for the development of deep learning but, as the SAMR model makes cl ear, simply using technology does not guarantee that deep learning will occur. What is crucial is the transformative use of ICT for learning. This paper is designed to link understandings about deep learning with the appropriate use of ICT to enhance learning.
Dynamics of charge transfer at Au/Si metal-semiconductor nano-interface
Creators: name: Kilin, Dmitri
name: Yulun Han
name: Tretiak, Sergei
Publisher: name: Taylor & Francis
Year: 2014
Subjects: Uncategorised

description: An ab initio analysis of the periodic array of Au/Si nanostructure composed of gold clusters linked to silicon quantum dot (QD) co-doped by aluminium and phosphorus along [111] direction is presented in this paper. The density functional theory (DFT) is used to compute the electronic structure of the simulated system. Non-adiabatic coupling implemented in the form of dissipative equation of motion for reduced density matrix is used to study the phonon-induced relaxation in the simulated system. The density of states clearly shows that the formation of Au–Si bonds contributes states to the band gap of the model. Dynamics of selected photo-excitations shows that hole relaxation in energy and in space is much faster than electron relaxation, which is due to the higher density of states of the valence band.
Theory of chemical bonds in metalloenzymes XIX: labile manganese oxygen bonds of the CaMn4O5 cluster in oxygen evolving complex of photosystem II
Creators: name: S. Yamanaka
name: Y. Kitagawa
name: T. Kawakami
name: M. Okumura
name: K. Yamaguchi
name: M. Shoji
name: H. Isobe
name: S. Yamada
Publisher: name: Taylor & Francis
Year: 2014
Subjects: Uncategorized

description: Spin polarisation effects of labile manganese–oxygen bonds in the X-ray diffraction structure of the oxygen-evolving complex (OEC) of photosystem II (PSII) at 1.9 Å resolution have been investigated by the UB3LYP computations on the basis of three different theoretical models with and without hydrogen bonds: quantum-mechanical (QM) Model I, QM(Model II)/MM and QM Model III. The spin densities on the manganese and oxygen atoms of the CaMn4O5 cluster revealed by these computations have elucidated internal, semi-internal and external reductions of high-valent manganese ions in the CaMn4O5 cluster in OEC of PSII. The internal reduction of Mn(IV) ions by the back charge transfer from oxygen dianions is remarkable in the small QM Model I, whereas it is significantly reduced in the case of more realistic QM Model III including hydrogen bonding stabilisations of oxygen dianions. However, semi-internal reduction of the CaMn4O5 cluster with remote amino acid residues such as Asp61 anion occurs even in QM Model III, indicating the necessity of large QM parts for redox-active systems such as OEC of PSII. The computational results have clearly demonstrated important roles of confinement effects of the CaMn4O5 cluster with labile Mn–O bonds with protein. These computational results have been applied to molecular design of artificial robust catalysts for water oxidation by use of sunlight.
Analysing lagged ENSO and IOD as potential predictors for long-term rainfall forecasting using multiple regression modelling
Creators: name: Mekanik, Fatemeh
name: Imteaz, Monzur
Publisher: name: Swinburne
Year: 2024

description: Several climate indices around Australia were found to have strong correlations with south-east Australian seasonal rainfalls. Any such correlation with lagged climate indices and seasonal rainfall afterwards can be used for forecasting long-term seasonal rainfall. In this study, long-term forecasting of Victorian spring rainfall has been investigated using lagged El Nino Southern Oscillation (ENSO) and Indian Ocean Dipole (IOD) indices using multiple regression analysis. Three stations of Buchan (east VIC), Malmsbury (Central VIC) and Kaniva (West VIC) were chosen as case study. Rainfall was classified according to El Nino, La Nina and Neutral years of ENSO, and also positive and negative years of IOD. It was discovered that categorizing rainfalls based on the years of ENSO and IOD do not have significant effect on its relationship with these climate modes. It was also found that the Pearson correlation coefficient between ENSO and Buchan in east Victoria is very weak; for Malmsbury and Kaniva ENSO indicators are showing higher correlations compared to Buchan. DMI effect is stronger in these two regions as well. Using the non-classified rainfalls, correlation coefficient between spring rainfall at year n and Decn-1-Augn monthly values of ENSO and IOD indicators (Nino3.4, SOI and DMI) were calculated ('n' being the year for which spring rainfall is being predicted); It was discovered that only the three months of June, July and August of Nino3.4, SOI and DMI have significant correlation with spring rainfall. Several multiple regression models were investigated using lagged ENSO and IOD as potential predictors of spring rainfall; the models that satisfied the limits of statistical significance and multicollinearity were used to forecast spring rainfall three consecutive years in advance. Multiple regression analysis showed poor results in regards to forecasting ability in east Victoria, however it was able to forecast spring rainfall three consecutive years in advance for central and west Victoria with a correlation of 0.48 and 0.67 respectively.
Local Community Composition and School Provision in India
Creators: name: Chadha, Nishant
name: Nandwani, Bharti
Publisher: name: Taylor & Francis
Year: 2021
Subjects: subject: 59999 Environmental Sciences not elsewhere classified
subject: FOS: Earth and related environmental sciences
subject: Ecology
subject: FOS: Biological sciences
subject: Sociology
subject: FOS: Sociology
subject: 69999 Biological Sciences not elsewhere classified
subject: Science Policy

description: We study provision of schools in the Indian setting and the challenges associated with a heterogeneous society when local communities play an active role in provision. Based on the political economy literature we expect more fragmented communities to have weaker collective action. We hypothesise that this weak tendency to act collectively impacts different schools differently depending on the extent of their reliance on local community action. Consistent with our expectation, we show that there are fewer schools financed by local community (private and local government schools) in fragmented districts. Presence of public schools, provided by state and central government, for which the community has little discretionary financing powers, is not impacted. However, since public schools rely on active community action for monitoring of schools, they are found to be of poor quality. Exhaustive empirical tests have been performed to support the mechanism and discount alternative explanations.
Unemployment and Household Spending in Rural and Urban India: Evidence from Panel Data
Creators: name: Gupta, Manavi
name: Kishore, Avinash
Publisher: name: Taylor & Francis
Year: 2021
Subjects: subject: Sociology
subject: FOS: Sociology
subject: Science Policy

description: India has seen high levels of unemployment in recent years. Understanding how an episode of job loss affects household consumption expenditure is important for designing effective safety net programs. We apply difference-in-difference and quantile regressions to a high-frequency panel data from a nationally representative survey of 1,75,000 households in 2019 to estimate the impact of a job loss on household consumption expenditure – for urban and rural households, and households across different expenditure levels. We find that the loss of employment of an earning member leads to a significant immediate decline in household consumption expenditure. The decline is larger for urban households and households in the lowest and the highest income deciles. Durable and discretionary expenses go down the most. Expenditure on health and education also goes down significantly, especially, in urban areas. Our findings highlight the high vulnerability of urban households to economic shocks and can inform the design and targeting of income support and other safety-net programmes in India and other developing countries.
New Forms of Delivering Public Goods through Inclusive, Interoperable and Integrated Public Services: Enablers, Benefits, and Barriers
Creators: name: Krimmer, Robert
name: Steen, Trui
name: Gerosa, Matteo
name: Shamah, Jon
name: Areizaga, Enrique
Publisher: name: Zenodo
Year: 2022

description: In this panel we will be discussing the advent of new forms of delivering digital public services which aim at integrating Europe and its digital single market (DSM). Representatives from five European research projects will discuss enablers, benefits and barriers to.
description: © Robert Krimmer | ACM, 2022. This is the author's version of the work. It is posted here for your personal use. Not for redistribution. The definitive Version of Record was published in {New Forms of Delivering Public Goods through Inclusive, Interoperable and Integrated Public Services: Enablers, Benefits, and Barriers | DG.O 2022: The 23rd Annual International Conference on Digital Government Research (acm.org)},

 http://dx.doi.org/10.1145/3543434
A QM/MM study of nitric oxide reductase-catalysed N2O formation
Creators: name: Shoji, Mitsuo
name: Hanaoka, Kyohei
name: Kondo, Daiki
name: Sato, Akimasa
name: Kamiya, Katsumasa
name: Shiraishi, Kenji
name: Umeda, Hiroaki
Publisher: name: Taylor & Francis
Year: 2014
Subjects: Uncategorised

description: Nitrous oxide (N2O), with a greenhouse effect 300 times that of CO2, is increasingly eliminated into the atmosphere. Using a hybrid quantum mechanics/molecular mechanics (QM/MM) method, we examined nitric oxide reductase-catalysed N2O formation, which includes two important chemical reactions of N–N bond formation and N–O bond cleavage. The N–N bond formation has no activation barrier, but N–O bond cleavage exhibits an activation barrier of 20.9 kcal·mol−1 at the QM/MM level. We show that the N–O bond cleavage occurs via a hyponitrous intermediate (FeB (II; s = 4/2)/N2O2 (−1; s = 1/2)/ (III; s = −1/2)), with bidentate coordination between Glu211 and a non-heme iron atom. The Glu211 coordination decreases the N–O bond cleavage energy barrier by inhibiting the formation of stable, five-membered ring intermediate (FeB–O1–N1–N2–O2–).
Back to basics: investigating the effect of problem-based tutorial sessions on solving quantitative exam problems
Creators: name: Banky, George
Publisher: name: Swinburne
Year: 2024

description: Engineering tertiary subjects that reflect professional activity mandate the successful application of theorems and concepts in order to solve technical problems. This graduate skill is typically assessed during problem-solving activities by the students. Furthermore, both collaborative learning and the interactive study method known as self-explanation have been identified, by researchers, as techniques that enhance student learning. In the reported study, students shared their solutions to problem-solving exercises with a version of self-explanation in a collaborative environment. The research investigated the effects of the intervention on student outcomes as reflected in their assessment results. In 2013, the weekly tutorial content, for a first-year electronics subject, was reworked to focus on problem-solving activities. During these sessions the students were engaged by asking them to share electronically, or via a document camera, their prepared solutions to problems that should have been attempted prior to attending. The data collected included the scores these students obtained for each of the assessable components for the subject. This data were statistically analysed and the results compared with those of the 2012 cohort. Week-by-week tutorial attendances showed similar trending in both years. The 2013 mean total mark, average exam mark and the mean laboratory mark showed statistically significant improvement over those of 2012. The communal self-explanation technique, which was practiced in this study, is planned for a wider trial in first-year scaffolded study groups, which will be introduced in 2014.
Electronic structure and hot carrier relaxation in ⟨001⟩ anatase TiO2 nanowire
Creators: name: Shuping Huang
name: Kilin, Dmitri S.
Publisher: name: Taylor & Francis
Year: 2014
Subjects: Uncategorized

description: We present an electronic structure and non-adiabatic excited state dynamics study of ⟨001⟩ anatase TiO2 nanowire (NW) by combining density matrix formalism and ab initio electronic structure calculations. Our results show that quantum confinement increases the energy gap as the dimension of TiO2 is reduced from the bulk to a NW with a diameter of several nanometres and that the probability of electronic transitions induced by lattice vibrations for the NW follows band gap law. The electron non-radiative relaxation to the bottom of the conduction band is involving Ti 3d orbitals, while the hole non-radiative relaxation of holes to the top of the valence band occurs by subsequent occupation of O 2p orbitals.
title: Constitutional Review as an Indispensable Element of the Rule of Law?: Poland as the Divided State between Political and Legal Constitutionalism
Creators: name: Mrozek, Anna
name: Śledzińska-Simon, Anna
Publisher: name: Fachinformationsdienst für internationale und interdisziplinäre Rechtsforschung
Year: 2017
Subjects: subject: 342

description: Verfassungsblog: On Matters Constitutional
Does the Internet Reduce Gender Gaps? The Case of Jordan
Creators: name: Viollaz, MARIANA
name: Winkler, Hernan
Publisher: name: Taylor & Francis
Year: 2021
Subjects: subject: Science Policy
subject: 111714 Mental Health
subject: FOS: Health sciences

description: This article investigates the link between digital technologies and female labour outcomes in a country with one of the lowest female labour force participation (LFP) rates. It exploits the massive roll-out of mobile broadband technology in Jordan between 2010 and 2016 to identify the effect of internet adoption on LFP, internet job search, employment and unemployment. Using panel data at the individual level and an instrumental variable strategy, the article finds that internet adoption increases female LFP and that the effect is driven by women who were not married in 2010, who also experience declines in marriage and fertility rates in response to internet adoption. An increase in online job search explains some – but not all – of the total increase in female LFP. Only women who are older and have higher levels of education experience an increase in employment in response to gaining internet access. The internet reduces the prevalence of traditional social norms among married women, but this channel does not explain the increase in female LFP.
Electron dynamics in charged wet TiO2 anatase (001) surface functionalised by ruthenium ions
Creators: name: Yuchi Zhang
name: Qiu, Chao
name: Kilin, Dmitri S.
Publisher: name: Taylor & Francis
Year: 2014
Subjects: Uncategorized

description: The surface of charged wet TiO2 anatase (001) functionalised by ruthenium ion at ambient temperatures is studied by computational modelling. Response of this model to photoexcitations at ambient temperatures is explored with the Redfield density matrix equation of motion on the basis of Kohn–Sham orbitals. The parameters of the Redfield equation are on-the-fly non-adiabatic couplings for electronic degrees of freedom obtained along the ab initio molecular dynamics nuclear trajectories. The main results in this study are the following: (1) optical properties of the doped models such as light absorption intensity and transition energies can be tuned by modifying total charge; (2) electron and hole relaxation rates depend on the initial excitation; and (3) in the doped model, excitations of lower energy provide quicker relaxation. Results of computational modelling would benefit understanding of the mechanism of electron transfer processes on the surface of ruthenium-doped TiO2.
Theory of chemical bonds in metalloenzymes XIX: labile manganese oxygen bonds of the CaMn4O5 cluster in oxygen evolving complex of photosystem II
Creators: name: S. Yamanaka
name: Y. Kitagawa
name: T. Kawakami
name: M. Okumura
name: K. Yamaguchi
name: M. Shoji
name: H. Isobe
name: S. Yamada
Publisher: name: Taylor & Francis
Year: 2014
Subjects: Uncategorised

description: Spin polarisation effects of labile manganese–oxygen bonds in the X-ray diffraction structure of the oxygen-evolving complex (OEC) of photosystem II (PSII) at 1.9 Å resolution have been investigated by the UB3LYP computations on the basis of three different theoretical models with and without hydrogen bonds: quantum-mechanical (QM) Model I, QM(Model II)/MM and QM Model III. The spin densities on the manganese and oxygen atoms of the CaMn4O5 cluster revealed by these computations have elucidated internal, semi-internal and external reductions of high-valent manganese ions in the CaMn4O5 cluster in OEC of PSII. The internal reduction of Mn(IV) ions by the back charge transfer from oxygen dianions is remarkable in the small QM Model I, whereas it is significantly reduced in the case of more realistic QM Model III including hydrogen bonding stabilisations of oxygen dianions. However, semi-internal reduction of the CaMn4O5 cluster with remote amino acid residues such as Asp61 anion occurs even in QM Model III, indicating the necessity of large QM parts for redox-active systems such as OEC of PSII. The computational results have clearly demonstrated important roles of confinement effects of the CaMn4O5 cluster with labile Mn–O bonds with protein. These computational results have been applied to molecular design of artificial robust catalysts for water oxidation by use of sunlight.
An efficient and regioselective thiocyanation of aromatic and heteroaromatic compounds using cross-linked poly (4-vinylpyridine)-supported thiocyanate as a versatile reagent and potassium peroxydisulfate as a strong oxidizing agent
Creators: name: M. A. Karimi Zarchi
name: R. Banihashemi
Publisher: name: Taylor & Francis
Year: 2014
Subjects: Uncategorized

description: A green and regioselective thiocyanation of aromatic and heteroaromatic compounds has been achieved via a simple protocol using cross-linked poly (4-vinylpyridine)-supported thiocyanate ion, [P4-VP]SCN, as a versatile polymeric reagent and potassium persulfate as a strong oxidizing agent, under heterogeneous conditions.Various indoles, phenol and aniline derivatives, and pyrroles were transformed into their corresponding aryl thiocyanates in high to excellent yields. This procedure offers advantages such as short reaction time, simple reaction work-up, and the polymeric reagents can be regenerated and reused for several times without significant loss of their activity.
Electron dynamics in charged wet TiO2 anatase (001) surface functionalised by ruthenium ions
Creators: name: Yuchi Zhang
name: Qiu, Chao
name: Kilin, Dmitri S.
Publisher: name: Taylor & Francis
Year: 2014
Subjects: Uncategorised

description: The surface of charged wet TiO2 anatase (001) functionalised by ruthenium ion at ambient temperatures is studied by computational modelling. Response of this model to photoexcitations at ambient temperatures is explored with the Redfield density matrix equation of motion on the basis of Kohn–Sham orbitals. The parameters of the Redfield equation are on-the-fly non-adiabatic couplings for electronic degrees of freedom obtained along the ab initio molecular dynamics nuclear trajectories. The main results in this study are the following: (1) optical properties of the doped models such as light absorption intensity and transition energies can be tuned by modifying total charge; (2) electron and hole relaxation rates depend on the initial excitation; and (3) in the doped model, excitations of lower energy provide quicker relaxation. Results of computational modelling would benefit understanding of the mechanism of electron transfer processes on the surface of ruthenium-doped TiO2.
Demonstrating the relevance of mathematics to first year students in engineering courses: what are the critical elements for a successful project?
Creators: name: Lamborn, Julia
name: Loch, Birgit
Publisher: name: Swinburne
Year: 2024

description: First year engineering students often feel disappointed with the first year mathematics content as they expect to learn entirely about engineering design from the beginning of their studies. Moreover, mathematics is usually taught out of context, as emphasis is on learning the mathematical basics including logical thinking and reasoning skills. Since they did not sign up for a mathematics degree, students often fail to see the connections between the underlying mathematics and science units, and the skills they need to develop by graduation from an engineering degree. This lack of awareness of the relevance of mathematics content taught early in the degree may lead to students' disengagement with their mathematical studies.