cometadata/datacite-rtg-text-other-reclassification-records huggingface dataset:
Additional file 1 of Exploring arts-based interventions for youth substance use prevention: a scoping review of literature
Creators: name: Maina, Geoffrey
name: Li, Yiyan
name: Fang, Yiting
name: Amoyaw, Jonathan
name: Pandey, Mamata
name: Herzog, Thea
name: Nkrumah, Daniel
name: Sherstobitoff, Jordan
name: Mousavian, Ghazal
Publisher: name: figshare
Year: 2024
Subjects: subject: Medicine
subject: Biotechnology
subject: Sociology
subject: FOS: Sociology
subject: Biological Sciences not elsewhere classified
subject: Science Policy
subject: Mental Health
subject: Computational Biology

description: Additional file 1: Appendix 1. Searching Strategies of the Database ERIC. Appendix 2. Searching Strategies of the Database Ovid MEDLINE. Appendix 3. Searching Strategies of the Database CINAHL (EBSCO). Appendix 4. Searching Strategies of the Database EMBASE. Appendix 5. Searching Strategies of the Database Web of Science. Appendix 6. Searching Strategies of the Database APA PsycInfo. Appendix 7. Searching Strategies of Grey Literature.
Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation
Creators: name: Ikabata, Yasuhiro
name: Aiba, Risa
name: Iwanade, Toru
name: Nishizawa, Hiroaki
name: Wang, Feng
name: Nakai, Hiromi
Publisher: name: Swinburne
Year: 2024
Subjects: classificationCode: 340799
subject: Theoretical and computational chemistry not elsewhere classified

description: We report theoretical calculations of positron-electron annihilation spectra of noble gas atoms and small molecules using the nuclear orbital plus molecular orbital method. Instead of a nuclear wavefunction, the positronic wavefunction is obtained as the solution of the coupled Hartree-Fock or Kohn-Sham equation for a positron and the electrons. The molecular field is included in the positronic Fock operator, which allows an appropriate treatment of the positron-molecule repulsion. The present treatment succeeds in reproducing the Doppler shift, i.e., full width at half maximum (FWHM) of experimentally measured annihilation (γ-ray) spectra for molecules with a mean absolute error less than 10%. The numerical results indicate that the interpretation of the FWHM in terms of a specific molecular orbital is not appropriate.
ความหลากชนิดของเห็ดในป่าธรรมชาติ ณ อุทยานแห่งชาติไทรทอง จังหวัดชัยภูมิ
Creators: name: ขวัญเรือน นาคสุวรรณ์กุล
Publisher: name: คณะวิทยาศาสตร์ มหาวิทยาลัยขอนแก่น
Year: 2023
Subjects: เห็ดรับประทานได้
เห็ดเป็นยา
เห็ดพิษ
ความหลากชนิด
อุทยานแห่งชาติ

description: KKU Science Journal, 51, 3, 294 - 305
A pH-induced conformational switch in a tyrosine kinase inhibitor identified by electronic spectroscopy and quantum chemical calculations
Creators: name: Khattab, Muhammad
name: Wang, Feng
name: Clayton, Andrew
Publisher: name: Swinburne
Year: 2024
Subjects: classificationCode: 340799
subject: Theoretical and computational chemistry not elsewhere classified

description: Tyrosine kinase inhibitors (TKIs) are a major class of drug utilised in the clinic. During transit to their cognate kinases, TKIs will encounter different pH environments that could have a major influence on TKI structure. To address this, we report UV-Vis spectroscopic and computational studies of the TKI, AG1478, as a function of pH. The electronic absorption spectrum of AG1478 shifted by 10 nm (from 342 nm to 332 nm) from acid to neutral pH and split into two peaks (at 334 nm and 345 nm) in highly alkaline conditions. From these transitions, the pKa value was calculated as 5.58 ± 0.01. To compute structures and spectra, time-dependent density functional theory (TD-DFT) calculations were performed along with conductor-like polarizable continuum model (CPCM) to account for implicit solvent effect. On the basis of the theoretical spectra, we could assign the AG1478 experimental spectrum at acidic pH to a mixture of two twisted conformers (71% AG1478 protonated at quinazolyl nitrogen N(1) and 29% AG1478 protonated at quinazolyl nitrogen N(3)) and at neutral pH to the neutral planar conformer. The AG1478 absorption spectrum (pH 13.3) was fitted to a mixture of neutral (70%) and NH-deprotonated species (30%). These studies reveal a pH-induced conformational transition in a TKI.
title: Bedarfsgerechtes Kreditprogramm für die energetische Gebäudesanierung selbst genutzten Wohneigentums
title: Verhinderung eines sozialen Lock-in-Effekts beim Heizen
titleType: Subtitle
Creators: name: Wolfsteiner, Andreas
Publisher: name: Zenodo
Year: 2025
Subjects: fossiler Lock-in
Heizungstausch
Heizungsgesetz
sozialer fossiler Lock-in

description: Insbesondere wenn hohe private Investitionen in die Dekarbonisierung notwendig sind, wie dies bei der Automobilität und beim Heizen der Fall sein kann, droht ein sozialer Lock-in-Effekt.

Dies könnte auch ein vollständiges Klimageld nicht verhindern (auch nicht mit einer sozialen Staffelung) und dies ist auch nicht die Aufgabe eines Klimageldes. Dafür braucht es sehr zielgenaue zusätzliche Instrumente.

Hier wird ein Vorschlag unterbreitet, wie bei selbst genutzten Wohneigentum ein fossiler sozialer Lock-in-Effekt vermieden werden kann. Der Kern ist eine bis zu 100%ige staatliche Kreditfinanzierung, wobei die Kreditraten sich auf das zu versteuernde Einkommen und das Vermögen beziehen.

Damit ist inhärent sicher gestellt, dass das Kreditprogramm nur von denen in Anspruch genommen wird, die tatsächlich eine Unterstützung brauchen. Auf der anderen Seite bekommen Hauseigentümer und deren Erben nichts "geschenkt", sondern müssen den Kredit solange bedienen, bis er abbezahlt ist.

Webanwendung zum Papier: http:/kredit.klima-retten.info
title: Bedarfsgerechtes Kreditprogramm für die energetische Gebäudesanierung selbst genutzten Wohneigentums
title: Verhinderung eines sozialen Lock-in-Effekts beim Heizen
titleType: Subtitle
Creators: name: Wolfsteiner, Andreas
Publisher: name: Zenodo
Year: 2024

description: Trotz eines vollständigen Klimageldes können soziale Härtefälle verbleiben, die mit zielgenauen zusätzlichen Instrumenten aufgefangen werden müssen.

Ansonsten droht bei hohen notwendigen privaten Investitionen in die Dekarbonisierung beim Autokauf und beim Heizen ein sozialer Lock-in-Effekt.

Hier wird ein Vorschlag unterbreitet, wie bei selbst genutzten Wohneigentum ein solcher sozialer Lock-in-Effekt vermieden werden kann.

Der Kern ist eine bis zu 100%ige staatliche Kreditfinanzierung, wobei die Kreditraten sich auf das zu versteuernde Einkommen und das Vermögen beziehen.

Damit ist inhärent sicher gestellt, dass das Kreditprogramm nur von denen in Anspruch genommen wird, die tatsächlich eine Unterstützung brauchen. Auf der anderen Seite bekommen Hauseigentümer nichts "geschenkt", sondern müssen den Kredit solange bedienen bis er abbezahlt ist.

Webanwendung zum Papier: http:/kredit.klima-retten.info
Micro-solvation of tyrosine-kinase inhibitor AG1478 explored with fluorescence spectroscopy and computational chemistry
Creators: name: Khattab, Muhammad
name: Wang, Feng
name: Clayton, Andrew
Publisher: name: Swinburne
Year: 2024
Subjects: classificationCode: 340799
subject: Theoretical and computational chemistry not elsewhere classified

description: Tyrosine kinase inhibitors (TKI) are an important class of molecules. Specific interactions of TKI with water are of interest since they appear in high resolution X-ray structures of TKI-protein complexes and are thought to be important determinants of drug efficacy. Methods for determining the specific interactions of TKI with water molecules in solution are therefore highly desirable. Recently, we revealed that the TKI, AG1478, exhibits absorbance and fluorescence spectra which are sensitive to the conformation of the molecule and the polarity of the surrounding environment. In the present work, we investigated the potential hydrogen bond binding sites of AG1478 using spectroscopic measurements of acetonitrile-water solutions. UV-Vis absorbance spectroscopy of AG1478 revealed H-bond interactions between water molecules and AG1478 in the ground state, as evidenced by changes in spectral shape and optical density with increases in water fraction. The fluorescence spectra of AG1478 in acetonitrile were also greatly influenced by water interactions, revealing fluorescence quenching (by 80%) with the addition of 2% by volume of water. The AG1478 fluorescence quantum yield decreased with increasing temperature in neat acetonitrile but revealed an unorthodox increase with increasing temperature in acetonitrile-water solution. Taken together, these changes are consistent with a specific complex or complexes formed between AG1478 and water molecules. Potential AG1478-water clusters were investigated using ab initio calculations. The effects of explicit hydrogen bonding on vertical excitation, topology and electronic configuration of AG1478 were examined computationally.
Online_Appendix – Supplemental material for Measuring Constituency Ideology Using Bayesian Universal Kriging
Creators: name: Gill, Jeff
Publisher: name: SAGE Journals
Year: 2020
Subjects: subject: 160607 International Relations
subject: FOS: Political science
subject: 120505 Regional Analysis and Development
subject: FOS: Social and economic geography

description: Supplemental material, Online_Appendix for Measuring Constituency Ideology Using Bayesian Universal Kriging by Jeff Gill in State Politics & Policy Quarterly
รูปแบบโครโมโซมมาตรฐานของสัตว์สะเทินน้ำสะเทินบกบางชนิด ในจังหวัดเพชรบูรณ์
Creators: name: สุมาลี พิมพันธุ์
Publisher: name: คณะวิทยาศาสตร์ มหาวิทยาลัยขอนแก่น
Year: 2023
Subjects: แคริโอไทป์
อึ่งอ่างบ้าน
ปาดบ้าน
กบหนอง
รูปแบบโครโมโซม

description: KKU Science Journal, 51, 3, 306 - 313
Recommendation from the Faculty Welfare Committee (FWC) on DEI and T&P, 2021-2022
Creators: name: Salisbury University Faculty Senate
Publisher: name: Maryland Shared Open Access Repository
Year: 2022
Subjects: Governance Consortium
Shared Governance

description: Recommendation letter from the Faculty Welfare Committee (FWC) on the Diversity, Equity, and Inclusion (DEI) in Tenure & Promotion (T&P) Work Group Report.
Diversity, Equity, and Inclusion in Tenure & Promotion Workgroup Report and Recommendation
Creators: name: Salisbury University Faculty Senate
Publisher: name: Maryland Shared Open Access Repository
Year: 2022
Subjects: Governance Consortium
Shared Governance

description: Diversity, Equity, and Inclusion (DEI) in Tenure & Promotion (TP) Workgroup's report and recommendations to the Faculty Senate, created September 16, 2021.
_online_supp_-_Online_Appendix_final_20200617 – Supplemental material for Social Media Use and Participation in Dueling Protests: The Case of the 2016–2017 Presidential Corruption Scandal in South Korea
Creators: name: Kiyoung Chang
name: Jeeyoung Park
Publisher: name: SAGE Journals
Year: 2020
Subjects: subject: 200199 Communication and Media Studies not elsewhere classified
subject: FOS: Media and communications
subject: 160607 International Relations
subject: FOS: Political science

description: Supplemental material, _online_supp_-_Online_Appendix_final_20200617 for Social Media Use and Participation in Dueling Protests: The Case of the 2016–2017 Presidential Corruption Scandal in South Korea by Kiyoung Chang and Jeeyoung Park in The International Journal of Press/Politics
Supplemental Material, PRISMA_2009_checklist - The Relationship Between Hormone Replacement Therapy and Risk of Kidney Cancer in Women: A Meta-Analysis
Creators: name: Zhang, Xiaojun
name: Du, Yuelin
name: Tan, Xiaojun
name: Wang, Hui
name: Li, Yunxiang
name: Zhang, Zongping
name: Wang, Anguo
Publisher: name: SAGE Journals
Year: 2020
Subjects: Oncology and Carcinogenesis not elsewhere classified

description: Supplemental Material, PRISMA_2009_checklist for The Relationship Between Hormone Replacement Therapy and Risk of Kidney Cancer in Women: A Meta-Analysis by Xiaojun Zhang, Yuelin Du, Xiaojun Tan, Hui Wang, Yunxiang Li, Zongping Zhang and Anguo Wang in Cancer Control
Supplemental Material, Tegaserod_MS-supplement - An Ex Vivo Study to Evaluate the Effect of Tegaserod on Platelet Activation and Aggregation
Creators: name: Gurbel, Paul A.
name: Bliden, Kevin
name: Barnett, Scott D.
name: Witt, Casey
name: Zou, Heng
name: Tantry, Udaya
Publisher: name: SAGE Journals
Year: 2020
Subjects: subject: Cardiology
subject: 110306 Endocrinology
subject: FOS: Clinical medicine
subject: 111599 Pharmacology and Pharmaceutical Sciences not elsewhere classified
subject: 110203 Respiratory Diseases
subject: 110323 Surgery

description: Supplemental Material, Tegaserod_MS-supplement for An Ex Vivo Study to Evaluate the Effect of Tegaserod on Platelet Activation and Aggregation by Paul A. Gurbel, Kevin Bliden, Scott D. Barnett, Casey Witt, Heng Zou and Udaya Tantry in Journal of Cardiovascular Pharmacology and Therapeutics
Supplemental Material, Rap_Lyrics_and_Stereotype_Threat_Manuscript_Revision_(SOM) - Stereotype Threat Among Black Men Following Exposure to Rap Music
Creators: name: Howard, Simon
name: Hennes, Erin P.
name: Sommers, Samuel R.
Publisher: name: SAGE Journals
Year: 2020
Subjects: subject: 170199 Psychology not elsewhere classified
subject: FOS: Psychology

description: Supplemental Material, Rap_Lyrics_and_Stereotype_Threat_Manuscript_Revision_(SOM) for Stereotype Threat Among Black Men Following Exposure to Rap Music by Simon Howard, Erin P. Hennes and Samuel R. Sommers in Social Psychological and Personality Science
Multibarrel Electrodes for Multipurpose Electroanalysis
Creators: name: Kauffmann, Philip James
Publisher: name: Purdue University Graduate School
Year: 2024
Subjects: classificationCode: 340199
subject: Analytical chemistry not elsewhere classified
classificationCode: 340604
subject: Electrochemistry

description: Small volume entities, such as aerosols, microdroplets, and cells, hold many truths of nature that are only recently being discovered. For example, researchers are finding that the reaction rates of certain entities are orders of magnitude larger in microdroplets than in bulk solutions, and that this effect scales with droplet size. Thus, the heterogeneity within populations of each of these environments require analysis at the single entity level. In order to probe these systems, new measurement tools must be developed. To this end, electrochemistry offers a sensitive, rapid, and affordable platform with which to make these kinds of measurements. In addition, electrochemistry can be adapted to detect a vast array of analytes, from environmental contaminants like per- and polyfluoroalkyl substances (PFAS, i.e. “Forever Chemicals”), to heavy metals like lead, to energetics like 2,4,6-trinitrotoluene (TNT). Aerosol sampling can be performed using a modified technique called Particle-Into-Liquid Sampling for Nanoliter Electrochemical Reactions (PILSNER). Building upon this, entire electrochemical cells can be miniaturized into a single probe (10s-100s of micrometers in diameter) for single aerosol detection, as well as single cell and microdroplet electroanalysis. Using fundamental principles and mathematical solutions, these probes can also be used to investigate temperature change and ice nucleation in microdroplets. This dissertation demonstrates the utility of electrochemistry to probe a wide range of small volume entities.
title: Bedarfsgerechtes Kreditprogramm für die energetische Gebäudesanierung selbst genutzten Wohneigentums
title: Verhinderung eines sozialen Lock-in-Effekts beim Heizen
titleType: Subtitle
Creators: name: Wolfsteiner, Andreas
Publisher: name: Zenodo
Year: 2025
Subjects: fossiler Lock-in
Heizungstausch
Heizungsgesetz
sozialer fossiler Lock-in

description: Trotz eines vollständigen Klimageldes können soziale Härtefälle verbleiben, die mit zielgenauen zusätzlichen Instrumenten aufgefangen werden müssen.

Ansonsten droht bei hohen notwendigen privaten Investitionen in die Dekarbonisierung beim Autokauf und beim Heizen ein sozialer Lock-in-Effekt.

Hier wird ein Vorschlag unterbreitet, wie bei selbst genutzten Wohneigentum ein solcher sozialer Lock-in-Effekt vermieden werden kann.

Der Kern ist eine bis zu 100%ige staatliche Kreditfinanzierung, wobei die Kreditraten sich auf das zu versteuernde Einkommen und das Vermögen beziehen.

Damit ist inhärent sicher gestellt, dass das Kreditprogramm nur von denen in Anspruch genommen wird, die tatsächlich eine Unterstützung brauchen. Auf der anderen Seite bekommen Hauseigentümer nichts "geschenkt", sondern müssen den Kredit solange bedienen bis er abbezahlt ist.

Webanwendung zum Papier: http:/kredit.klima-retten.info
Origen, pérdida y restauración de la Virgen del Sagrario
Creators: name: Merlino, Elena
Publisher: name: Zenodo
Year: 2024
Subjects: Calderón de la Barca
Métrica dramática
Segmentación dramática
Bibliografía

description: Calderón Digital: base de datos, argumentos y motivos del teatro de Calderón (dir. Fausta Antonucci). Ficha dedicada a Origen, pérdida y restauración de la Virgen del Sagrario, con datos bibliográficos primarios y secundarios, fecha probable de composición, cómputo de las formas métricas, análisis de las coordenadas espacio-temporales, adscripción genérica y sinopsis argumental detallada, con indicación de los principales motivos (diegéticos y simbólicos) y propuesta de segmentación articulada según los cambios de forma métrica, de espacio y tiempo dramáticos.
Workshop - otvorené publikovanie a otvorená veda
Creators: name: Harvát, Matej
name: Dobbersteinova, Jitka
name: Stožická, Zuzana
name: Fišová, Gabriela
name: Bareán, Tomáš
Publisher: name: Zenodo
Year: 2025
Subjects: open science
open access
Apc

description: Prezentácie k workshopu o otvorenom publikovaní a otvorenej vede.
Journal of Undergraduate Research (jur), Volume 2, Issue 2, Spring 2004
Creators: name: Journal Of Undergraduate Research
Publisher: name: University of Rochester
Year: 2024
Subjects: classificationCode: 3603
subject: Music
classificationCode: 510302
subject: Classical and physical optics
classificationCode: 520203
subject: Cognitive neuroscience
classificationCode: 441014
subject: Sociology of religion
classificationCode: 41
subject: Environmental sciences

description: The Journal of Undergraduate Research (JUR) is an organization dedicated to providing the University of Rochester student body with intellectual perspectives from various academic disciplines. JUR serves as a forum for the presentation of original research, thereby encouraging the pursuit of significant scholarly endeavors.
Ferrocene Orientation Determined Intramolecular Interactions Using Energy Decomposition Analysis
Creators: name: Wang, Feng
name: Islam, Shawkat
name: Vasilyev, Vladislav
Publisher: name: Swinburne
Year: 2024
Subjects: classificationCode: 340799
subject: Theoretical and computational chemistry not elsewhere classified

description: Two very different quantum mechanically based energy decomposition analyses (EDA) schemes are employed to study the dominant energy differences between the eclipsed and staggered ferrocene conformers. One is the extended transition state (ETS) based on the Amsterdam Density Functional (ADF) package and the other is natural EDA (NEDA) based in the General Atomic and Molecular Electronic Structure System (GAMESS) package. It reveals that in addition to the model (theory and basis set), the fragmentation channels more significantly affect the interaction energy terms (DE) between the conformers. It is discovered that such an interaction energy can be absorbed into the pre-partitioned fragment channels so that to affect the interaction energies in a particular conformer of Fc. To avoid this, the present study employs a complete fragment channel-the fragments of ferrocene are individual neutral atoms. It therefore discovers that the major difference between the ferrocene conformers is due to the quantum mechanical Pauli repulsive energy and orbital attractive energy, leading to the eclipsed ferrocene the energy preferred structure. The NEDA scheme further indicates that the sum of attractive (negative) polarization (POL) and charge transfer (CL) energies prefers the eclipsed ferrocene. The repulsive (positive) deformation (DEF) energy, which is dominated by the cyclopentadienyle (Cp) rings, prefers the staggered ferrocene. Again, the cancellation results in a small energy residue in favour of the eclipsed ferrocene, in agreement with the ETS scheme. Further Natural Bond Orbital (NBO) analysis indicates that all NBO energies, total Lewis (no Fe) and lone pair (LP) deletion all prefer the eclipsed Fc conformer. The most significant energy preferring the eclipsed ferrocene without cancellation is the interactions between the donor lone pairs (LP) of the Fe atom and the acceptor antibond (BD*) NBOs of all C–C and C–H bonds in the ligand, LP(Fe)-BD*(C–C & C–H), which strongly stabilizes the eclipsed (D5h) conformation by 457.6 kcal mol 1.
Calculations of gamma-ray spectral profiles of linear alkanes in the positron annihilation process
Creators: name: Ma, Xiaoguang
name: Wang, Feng
Publisher: name: Swinburne
Year: 2024
Subjects: classificationCode: 340799
subject: Theoretical and computational chemistry not elsewhere classified

description: The positron-electron annihilation gamma-ray spectra of linear alkanes CnH2n + 2 (n = 1-12) have been studied systematically. A profile quality (PQ) parameter, χ, is introduced to assess the agreement between the obtained theoretical profiles and the experimental measurements in the entire region of energy shift of the spectra. Together with the Doppler shift (Δɛ) of the gamma-ray spectra, the two parameters, χ and Δɛ, are able to provide a more comprehensive assessment of the calculated gamma-ray spectra with respect to available experiment. Applying the recently developed docking model, the present study determines the positrophilic electrons for individual alkanes from which the gamma-ray spectral profiles are calculated. The results achieve an excellent agreement with experiment, not only with respect to the Doppler shift, but also with respect to the gamma-ray profiles in the photon energy region up to 5 keV. The study further calculates the gamma-ray spectra of other linear alkanes in the series without available experimental measurements, such as heptane (C7H16), octane (C8H18), decane (C10H22) and undecane (C11H24). The results obtained show a dominance of the positrophilic electrons in the lowest occupied valence orbital (LOVO) in the positron-electron annihilation process, in agreement with previous studies.
Valence orbital response to methylation of uracil
Creators: name: Yang, Zejin
name: Pang, Wenning
name: Duffy, Patrick
name: Wang, Feng
Publisher: name: Swinburne
Year: 2024
Subjects: classificationCode: 340799
subject: Theoretical and computational chemistry not elsewhere classified

description: Orbital signatures of the methyl group in thymine are identified using information from both coordinate and momentum spaces, in comparison with RNA base uracil. The B3LYP/aug-cc-pVTZ//B3LYP/TZVP calculations show that the orbitals of methyl group may be identified as 9a', 15a', 2a'', and 25a', respectively. Generally, large changes in orbital energies directly lead to large changes in orbital momentum distributions and orbital wavefunctions despite strong pyrimidine ring buffer (exceptions of 19a' and 21a' of thymine). A general conclusion about the chemical bindings of pyrimidine, cytosine, thymine, and uracil is obtained for the first time.
Docking Positrophilic Electrons into Molecular Attractive Potentials of Fluorinated Methanes
Creators: name: Ma, Xiaoguang
name: Wang, Feng
Publisher: name: Swinburne
Year: 2024
Subjects: classificationCode: 340799
subject: Theoretical and computational chemistry not elsewhere classified

description: The present study shows that the positrophilic electrons of a molecule dock with the positron attractive potential region in the annihilation process at the plane-wave approximation level of theory. The positron-electron annihilation processes of both polar and non-polar fluorinated methanes (CH4-nFn, n = 0, 1, ..., 4) are studied. The predicted gamma-ray spectra of these fluorinated methanes agree well with experiment, which provides further evidence that the positrophilic electrons of a molecule dock at the negative end of a bond dipole, independent of the molecular dipole moment in the annihilation process.
Additional file 4 of What evidence exists of crop plants response to exposure to static magnetic and electromagnetic fields? A systematic map protocol
Creators: name: Pawełek, Agnieszka
name: Owusu, Samuel Acheaw
name: Cecchetti, Daniele
name: Zielińska, Adrianna
name: Wyszkowska, Joanna
Publisher: name: figshare
Year: 2024
Subjects: subject: Plant Biology
subject: FOS: Biological sciences

description: Additional file 4. Data extraction guide.
Gamma-ray spectra of hexane (C6H14) in positron–electron annihilation process
Creators: name: Ma, Xiaoguang
name: Wang, Feng
Publisher: name: Swinburne
Year: 2024
Subjects: classificationCode: 340799
subject: Theoretical and computational chemistry not elsewhere classified

description: Theoretical gamma-ray spectra of molecule hexane have been calculated and compared with the experimental results in both gas (Iwata et al., 1997a) and liquid (Kerr et al., 1965) phases. The present study reveals that in gas phase not all valence electrons of hexane contribute the same degree in the electron-positron annihilation of hexane. The electrons which dominate the positron-electron annihilation of molecules are called positrophilic electrons. The positrophilic electrons are predominately found to involve the electrons on the lowest occupied valence orbital (LOVO) of a free molecule in gas phase. When hexane is confined in liquid phase, however, the intermolecular interactions ultimately eliminate the free molecular orientation and selectivity for the positrophilic electrons in the gas phase. As a result, the gamma-ray spectra of hexane become an 'averaged' contribution from all valence electrons, which is again in agreement with liquid phase measurement. The roles of valence electrons in annihilation process for gas and liquid phases of hexane have been recognized for the first time in the present study.
Inheritance and correlation of nucleic acid pyrimidine bases
Creators: name: Yang, Zejin
name: Duffy, Patrick
name: Wang, Feng
Publisher: name: Swinburne
Year: 2024
Subjects: classificationCode: 340799
subject: Theoretical and computational chemistry not elsewhere classified

description: Valence electronic structures of pyrimidine (P, C4N 2H4) and nucleic acid (NA) pyrimidine bases, including cytosine (C, C4N3OH5), thymine (T, C 5N2O2H6), and uracil (U, C 4N2O2H4), are studied using B3LYP/aug-cc-pVTZ, B3LYP/TZVP, SAOP/et-pVQZ, and OVGF/TZVP. The highest occupied molecular orbital (HOMO) and the next HOMO (NHOMO) of pyrimidine are conclusively assigned as 7b2 and 2b1, respectively. The ionization energy spectra and valence orbital momentum distributions studies reveal that the NA bases, that is, cytosine, thymine, and uracil, exhibit a larger degree of similarity to each other than to pyrimidine, although they do inherit certain properties from pyrimidine.
Additional file 2 of What evidence exists of crop plants response to exposure to static magnetic and electromagnetic fields? A systematic map protocol
Creators: name: Pawełek, Agnieszka
name: Owusu, Samuel Acheaw
name: Cecchetti, Daniele
name: Zielińska, Adrianna
name: Wyszkowska, Joanna
Publisher: name: figshare
Year: 2024
Subjects: subject: Plant Biology
subject: FOS: Biological sciences

description: Additional file 2. Search terms and search strategy.
Simulating ionization spectra for small biomolecules in inner and valence shells
Creators: name: Wang, Feng
Publisher: name: Swinburne
Year: 2024
Subjects: classificationCode: 340799
subject: Theoretical and computational chemistry not elsewhere classified

description: Accurate prediction of ionization spectra of biomolecules has been a challenge for theoretical spectroscopy. There is no single model which is the best for all biomolecules due to their diversity, leading to a variety of methods. Comparing to inner-shell, valence-shell ionization spectra have been studied more extensively [1-7]. Good agreement with experiment has been achieved from relevantly well developed models, such as the outer valence Green’s function (OVGF) model [8]. Energetics of a molecule are usually more sensitive to radial displacements rather than angular variations in the development of quantum chemistry in coordinate space. Energy differences among conformers of a biomolecule can be subtle, when the conformers are dominated by angular changes. However, such conformational changes can be significantly local, such as the shape of a particular orbital [2]. Dual space analysis (DSA) [9], is therefore applied to reveal details from both position space and momentum space of orbitals.
Electronic structure of the azide group in 3́-Azido-3́- deoxythymidine (AZT) compared to small azide compounds
Creators: name: Chen, Fangfang
name: Wang, Feng
Publisher: name: Swinburne
Year: 2024

description: Theoretical calculations for some structural and electronic properties of the azide moiety in the nucleoside reverse transcriptase (RT) inhibitor 3'-azido-3'-deoxythymidine (AZT) are reported. These properties, which include geometrical properties in three dimensional space, Hirshfeld charges, electrostatic potential (MEP), vibrational frequencies, and core and valence ionization spectra, are employed to study how the azide group is affected by the presence of a larger fragment. For this purpose, two small but important organic azides, hydrazoic acid and methyl azide, are also considered. The general features of trans Cs configuration for RNNN fragments[1] is distorted in the large AZT bio-molecule. Hirshfeld charge analysis shows charges are reallocated more evenly on azide when the donor group R is not a single atom. Infrared and photoelectron spectra reveal different aspects of the compounds. In conclusion, the electronic structural properties of the compounds depend on the specific property, the local structure and chemical environment of a species.
Supplemental Material, sj-pdf-1-jcr-10.1177_0022002720939299 - Rebel Justice during Armed Conflict
Creators: name: Cyanne E. Loyle
Publisher: name: SAGE Journals
Year: 2020
Subjects: subject: 220104 Human Rights and Justice Issues
subject: FOS: Philosophy, ethics and religion
subject: 160607 International Relations
subject: FOS: Political science

description: Supplemental Material, sj-pdf-1-jcr-10.1177_0022002720939299 for Rebel Justice during Armed Conflict by Cyanne E. Loyle in Journal of Conflict Resolution
sj-pdf-2-smm-10.1177_0962280220938088 - Supplemental material for Using gradient boosting with stability selection on health insurance claims data to identify disease trajectories in chronic obstructive pulmonary disease
Creators: name: Ploner, Tina
name: Heß, Steffen
name: Grum, Marcus
name: Drewe-Boss, Philipp
name: Walker, Jochen
Publisher: name: SAGE Journals
Year: 2020
Subjects: subject: 111708 Health and Community Services
subject: FOS: Health sciences
subject: 111099 Nursing not elsewhere classified
subject: 160807 Sociological Methodology and Research Methods
subject: FOS: Sociology

description: Supplemental material, sj-pdf-2-smm-10.1177_0962280220938088 for Using gradient boosting with stability selection on health insurance claims data to identify disease trajectories in chronic obstructive pulmonary disease by Tina Ploner, Steffen Heß, Marcus Grum, Philipp Drewe-Boss Jochen Walker in Statistical Methods in Medical Research
sj-pdf-1-wox-10.1177_0730888420941031 - Supplemental material for Why Has Computerization Increased Wage Inequality? Information, Occupational Structural Power, and Wage Inequality
Creators: name: Kristal, Tali
Publisher: name: SAGE Journals
Year: 2020
Subjects: subject: 150310 Organisation and Management Theory
subject: FOS: Economics and business
subject: Sociology
subject: FOS: Sociology

description: Supplemental material, sj-pdf-1-wox-10.1177_0730888420941031 for Why Has Computerization Increased Wage Inequality? Information, Occupational Structural Power, and Wage Inequality by Tali Kristal in Work and Occupations
Applications of ionization spectroscopy to study small bio-molecules
Creators: name: Wang, Feng
Publisher: name: Swinburne
Year: 2024

description: Ionization potential provides a useful quantum mechanical diagnostic for the oxidative potential of a molecule. However, to accurately predict the ionization binding energy spectra for even small biomolecules using relatively simple models is still a challenge in theoretical spectroscopy. In the progress report, recent progresses targeting core and valence binding energy spectroscopy of small bio-molecules, such as amino acids and DNNRNA bases and their fragments, are discussed using density functional theory based models.
MPEC 2024-V148 : 2024 VE3
Creators: name: Minor Planet Center Staff
Publisher: name: The Minor Planet Center
Year: 2024
Subjects: subject: Small Solar System bodies
valueUri: http://astrothesaurus.org/uat/1469
subject: 2024 VE3

description: The Minor Planet Electronic Circulars contain information on unusual minor planets, routine data on comets and natural satellites, and occasional editorial announcements.  They are published on behalf of Division F of the International Astronomical Union by the Minor Planet Center, Smithsonian Astrophysical Observatory, Cambridge, MA 02138, U.S.A.
Supplemtantal_Material_for__Spheroid_Trapping_and_Calcium_Spike_Estimation_by_Ndyabawe_et_al – Supplemental material for Spheroid Trapping and Calcium Spike Estimation Techniques toward Automation of 3D Culture
Creators: name: Ndyabawe, Kenneth
name: Haidekker, Mark
name: Amish Asthana
name: Kisaalita, William S.
Publisher: name: SAGE Journals
Year: 2020
Subjects: subject: 111599 Pharmacology and Pharmaceutical Sciences not elsewhere classified
subject: FOS: Clinical medicine

description: Supplemental material, Supplemtantal_Material_for__Spheroid_Trapping_and_Calcium_Spike_Estimation_by_Ndyabawe_et_al for Spheroid Trapping and Calcium Spike Estimation Techniques toward Automation of 3D Culture by Kenneth Ndyabawe, Mark Haidekker, Amish Asthana and William S. Kisaalita in SLAS Technology
Supplemental Material, DS_10.1177_2325967120930567 - Comparative Efficacy and Tolerability of Nonsurgical Therapies for the Treatment of Midportion Achilles Tendinopathy: A Systematic Review With Network Meta-analysis
Creators: name: Rhim, Hye Chang
name: Kim, Min Seo
name: Choi, Seungil
name: Tenforde, Adam S.
Publisher: name: SAGE Journals
Year: 2020
Subjects: Orthopaedics
Sports Medicine

description: Supplemental Material, DS_10.1177_2325967120930567 for Comparative Efficacy and Tolerability of Nonsurgical Therapies for the Treatment of Midportion Achilles Tendinopathy: A Systematic Review With Network Meta-analysis by Hye Chang Rhim, Min Seo Kim, Seungil Choi and Adam S. Tenforde in Orthopaedic Journal of Sports Medicine
Supplementary_Table2 – Supplemental material for Higher venlafaxine serum concentrations necessary for clinical improvement? Time to re-evaluate the therapeutic reference range of venlafaxine
Creators: name: Scherf-Clavel, Maike
name: Hommers, Leif
name: Wurst, Catherina
name: Stonawski, Saskia
name: Deckert, Jürgen
name: Domschke, Katharina
name: Unterecker, Stefan
name: Menke, Andreas
Publisher: name: SAGE Journals
Year: 2020
Subjects: subject: 110904 Neurology and Neuromuscular Diseases
subject: FOS: Clinical medicine
subject: 111599 Pharmacology and Pharmaceutical Sciences not elsewhere classified
subject: 170199 Psychology not elsewhere classified
subject: FOS: Psychology
subject: 110319 Psychiatry (incl. Psychotherapy)

description: Supplemental material, Supplementary_Table2 for Higher venlafaxine serum concentrations necessary for clinical improvement? Time to re-evaluate the therapeutic reference range of venlafaxine by Maike Scherf-Clavel, Leif Hommers, Catherina Wurst, Saskia Stonawski, Jürgen Deckert, Katharina Domschke, Stefan Unterecker and Andreas Menke in Journal of Psychopharmacology
APPENDIX_LIST – Supplemental material for Cocreation Experience in Peer-to-Peer Accommodations: Conceptualization and Scale Development
Creators: name: Zhang, Pei
name: Meng, Fang
name: So, Kevin Kam Fung
Publisher: name: SAGE Journals
Year: 2020
Subjects: Organisation and Management Theory
Hospitality Management

description: Supplemental material, APPENDIX_LIST for Cocreation Experience in Peer-to-Peer Accommodations: Conceptualization and Scale Development by Pei Zhang, Fang Meng and Kevin Kam Fung So in Journal of Travel Research
MSJ939008_supplementary_tables – Supplemental material for Evaluation of brain and spinal cord lesion distribution criteria at disease onset in distinguishing NMOSD from MS and MOG antibody-associated disorder
Creators: name: Cai, Meng-Ting
name: Zheng, Yang
name: Shen, Chun-Hong
name: Yang, Fan
name: Fang, Wei
name: Zhang, Yin-Xi
name: Ding, Mei-Ping
Publisher: name: SAGE Journals
Year: 2020
Subjects: subject: Neurology and Neuromuscular Diseases
subject: FOS: Clinical medicine
subject: Aged Health Care

description: Supplemental material, MSJ939008_supplementary_tables for Evaluation of brain and spinal cord lesion distribution criteria at disease onset in distinguishing NMOSD from MS and MOG antibody-associated disorder by Meng-Ting Cai, Yang Zheng, Chun-Hong Shen, Fan Yang, Wei Fang, Yin-Xi Zhang and Mei-Ping Ding in Multiple Sclerosis Journal
An approach to software reliability prediction based on time series modeling
Creators: name: Amin, Ayman
name: Grunske, Lars
name: Colman, Alan
Publisher: name: Swinburne
Year: 2024
Subjects: classificationCode: 460308
subject: Pattern recognition
classificationCode: 460502
subject: Data mining and knowledge discovery
classificationCode: 460612
subject: Service oriented computing
classificationCode: 461104
subject: Neural networks
classificationCode: 461201
subject: Automated software engineering
classificationCode: 461202
subject: Empirical software engineering

description: Reliability is the key factor for software system quality. Several models have been introduced to estimate and predict reliability based on results of software testing activities. Software Reliability Growth Models (SRGMs) are considered the most commonly used to achieve this goal. Over the past decades, many researchers have discussed SRGMs' assumptions, applicability, and predictability. They have concluded that SRGMs have many shortcomings related to their unrealistic assumptions, environment-dependent applicability, and questionable predictability. Several approaches based on non-parametric statistics, Bayesian networks, and machine learning methods have been proposed in the literature. Based on their theoretical nature, however, they cannot completely address the SRGMs' limitations. Consequently, addressing these shortcomings is still a very crucial task in order to provide reliable software systems. This paper presents a well-established prediction approach based on time series ARIMA (Autoregressive Integrated Moving Average) modeling as an alternative solution to address the SRGMs' limitations and provide more accurate reliability prediction. Using real-life data sets on software failures, the accuracy of the proposed approach is evaluated and compared to popular existing approaches.
Appendix – Supplemental material for Polarized perceptions, polarized preferences? Understanding the relationship between inequality and preferences for redistribution
Creators: name: Bobzien, Licia
Publisher: name: SAGE Journals
Year: 2020
Subjects: subject: 160607 International Relations
subject: FOS: Political science
subject: 160512 Social Policy

description: Supplemental material, Appendix for Polarized perceptions, polarized preferences? Understanding the relationship between inequality and preferences for redistribution by Licia Bobzien in Journal of European Social Policy
Supplemental Material, EWCDM_Technical_Appendices - Can “Focused Deterrence” Produce More Effective Ethics Codes?: An Experimental Study
Creators: name: Rorie, Melissa
name: West, Matthew
Publisher: name: SAGE Journals
Year: 2020
Subjects: subject: 160299 Criminology not elsewhere classified
subject: FOS: Law

description: Supplemental Material, EWCDM_Technical_Appendices for Can “Focused Deterrence” Produce More Effective Ethics Codes?: An Experimental Study by Melissa Rorie and Matthew West in Journal of White Collar and Corporate Crime
JPC-20-0175.R1.2_Supplemental_Appendix_2 – Supplemental material for Geographical Profiles of COVID-19 Outbreak in Tokyo: An Analysis of the Primary Care Clinic–Based Point-of-Care Antibody Testing
Creators: name: Morihito Takita
name: Matsumura, Tomoko
name: Yamamoto, Kana
name: Yamashita, Erika
name: Hosoda, Kazutaka
name: Hamaki, Tamae
name: Kusumi, Eiji
Publisher: name: SAGE Journals
Year: 2020
Subjects: subject: 111708 Health and Community Services
subject: FOS: Health sciences
subject: 111799 Public Health and Health Services not elsewhere classified

description: Supplemental material, JPC-20-0175.R1.2_Supplemental_Appendix_2 for Geographical Profiles of COVID-19 Outbreak in Tokyo: An Analysis of the Primary Care Clinic–Based Point-of-Care Antibody Testing by Morihito Takita, Tomoko Matsumura, Kana Yamamoto, Erika Yamashita, Kazutaka Hosoda, Tamae Hamaki and Eiji Kusumi in Journal of Primary Care & Community Health
Modeling and coordinating social interactions in pervasive environments
Creators: name: Kabir, Muhammad Ashad
name: Han, Jun
name: Colman, Alan
Publisher: name: Swinburne
Year: 2024
Subjects: classificationCode: 460308
subject: Pattern recognition
classificationCode: 460502
subject: Data mining and knowledge discovery
classificationCode: 460612
subject: Service oriented computing
classificationCode: 461104
subject: Neural networks
classificationCode: 461201
subject: Automated software engineering
classificationCode: 461202
subject: Empirical software engineering

description: The convergence of Internet and mobile devices has radically changed the way people communicate and interact with each other, and demand for applications that are 'social' enough to assist their daily interactions. To support such device mediated interactions, the social relationships between actors need to be systematically modeled and represented. In addition, an application facilitating such interactions should be able to deal with the task conflicts that occur when an actor is involved in multiple interactions simultaneously. To address these issues, in this paper we present an approach to modeling and coordinating social interactions with the notion of social context. It supports social interaction modeling from both the domain- and player-centric perspectives. In particular, the player-centric model provides the basis to coordinate multiple interactions in which an actor is involved. We further introduce a fuzzy logic based reasoning technique to infer the overall importance of each interaction, assisting the actor to resolve conflicts and make decisions. Finally, we validate our approach through a prototype implementation and test cases analysis.
Hammerstein-Wiener nonlinear model based predictive control for relative QoS performance and resource management of software systems
Creators: name: Patikirikorala, Tharindu
name: Wang, Liuping
name: Colman, Alan
name: Han, Jun
Publisher: name: Swinburne
Year: 2024
Subjects: classificationCode: 460308
subject: Pattern recognition
classificationCode: 460502
subject: Data mining and knowledge discovery
classificationCode: 460612
subject: Service oriented computing
classificationCode: 461104
subject: Neural networks
classificationCode: 461201
subject: Automated software engineering
classificationCode: 461202
subject: Empirical software engineering

description: Runtime management of Quality of Service (QoS) performance and resource provisioning is a vital issue in shared resource software environments. A useful performance management technique for such software systems is the relative guarantee feedback control scheme. The existing approaches for this class of control systems are mainly based on off-line linear or on-line model identification and control techniques, which tend to have performance issues in the presence of nonlinearities induced by this scheme. Instead of using such modeling techniques, this paper proposes a new approach for QoS performance management and resource provisioning by using an off-line identification of Hammerstein and Wiener nonlinear block structural model. Using the characteristic structure of the nonlinear model, a predictive feedback controller based on a gain schedule technique is incorporated in the design to achieve the performance objectives. The proposed approach is validated using experiments based on a prototype, demonstrating superior runtime QoS performance management and resource provisioning in a complex software system.
SuppMaterials_C_CaseStudyII – Supplemental material for Original Interprofessional Simulations to Train Students in CSD and Related Health Professions in Team-Based Health Care
Creators: name: Eichorn, Naomi
name: Zarn, Melissa
name: Moncrieff, Deborah
name: Sposto, Caroline
name: Shirleatha Lee
name: Hoffman, Joy E.
name: Levy, Marian
name: Caplan, Jason
Publisher: name: SAGE Journals
Year: 2020
Subjects: subject: Education
subject: 200399 Language Studies not elsewhere classified
subject: FOS: Languages and literature
subject: 130312 Special Education and Disability
subject: FOS: Educational sciences

description: Supplemental material, SuppMaterials_C_CaseStudyII for Original Interprofessional Simulations to Train Students in CSD and Related Health Professions in Team-Based Health Care by Naomi Eichorn, Melissa Zarn, Deborah Moncrieff, Caroline Sposto, Shirleatha Lee, Joy E. Hoffman, Marian Levy and Jason Caplan in Communication Disorders Quarterly