8,463 research outputs found
Data for: Thermodynamics, electronic structure and vibrational properties of Sn(n)[S(1-x)Se(x)](m) solid solutions for energy applications
No full textThis repository provides additional data to accompany the paper:"Thermodynamics, Electronic Structure, and Vibrational Properties of Sn(n)[S(1–x)Se(x)](m) Solid Solutions for Energy Applications"D. S. D. Gunn, J. M. Skelton, L. A. Burton, S. Metz and S. C. ParkerChemistry of Materials 31 (10), 3672-3685 (2019), DOI: 10.1021/acs.chemmater.9b00362This article examines the properties of four solid-solution models: Pnma and rocksalt Sn[S,Se], Sn[S,Se](2) and Sn(2)[S,Se](3). This repository makes available a full set of data for all of the ~5,000 symmetry-unique structures across the four sets of calculations, including:* Optimised structures;* Calculated total energies and degeneracies;* Calculated bandgaps and partial density of states (PDoS) curves;* Simulated dielectric functions; and* Data from lattice-dynamics calculations on selected structures.In addition, the thermodynamically averaged pair-distribution functions, PDoS curves, dielectric functions, and structural-similarity analyses presented in the paper, calculated based on a 900 K formation temperature, are also provided.Finally, the repository also contains sample input files for the Vienna Ab initio Simulation Package (VASP) code.For details of how this data was generated, viewers are referred to the published article and supporting information. Brief details of file formats and links to further documentation are given in the included README file
Data for: Thermodynamics, electronic structure and vibrational properties of Sn(n)[S(1-x)Se(x)](m) solid solutions for energy applications
No full textThis repository provides additional data to accompany the paper:"Thermodynamics, Electronic Structure, and Vibrational Properties of Sn(n)[S(1–x)Se(x)](m) Solid Solutions for Energy Applications"D. S. D. Gunn, J. M. Skelton, L. A. Burton, S. Metz and S. C. ParkerChemistry of Materials 31 (10), 3672-3685 (2019), DOI: 10.1021/acs.chemmater.9b00362This article examines the properties of four solid-solution models: Pnma and rocksalt Sn[S,Se], Sn[S,Se](2) and Sn(2)[S,Se](3). This repository makes available a full set of data for all of the ~5,000 symmetry-unique structures across the four sets of calculations, including:* Optimised structures;* Calculated total energies and degeneracies;* Calculated bandgaps and partial density of states (PDoS) curves;* Simulated dielectric functions; and* Data from lattice-dynamics calculations on selected structures.In addition, the thermodynamically averaged pair-distribution functions, PDoS curves, dielectric functions, and structural-similarity analyses presented in the paper, calculated based on a 900 K formation temperature, are also provided.Finally, the repository also contains sample input files for the Vienna Ab initio Simulation Package (VASP) code.For details of how this data was generated, viewers are referred to the published article and supporting information. Brief details of file formats and links to further documentation are given in the included README file
Data for: Thermodynamics, electronic structure and vibrational properties of Sn(n)[S(1-x)Se(x)](m) solid solutions for energy applications
No full textThis repository provides additional data to accompany the paper:"Thermodynamics, Electronic Structure, and Vibrational Properties of Sn(n)[S(1–x)Se(x)](m) Solid Solutions for Energy Applications"D. S. D. Gunn, J. M. Skelton, L. A. Burton, S. Metz and S. C. ParkerChemistry of Materials 31 (10), 3672-3685 (2019), DOI: 10.1021/acs.chemmater.9b00362This article examines the properties of four solid-solution models: Pnma and rocksalt Sn[S,Se], Sn[S,Se](2) and Sn(2)[S,Se](3). This repository makes available a full set of data for all of the ~5,000 symmetry-unique structures across the four sets of calculations, including:* Optimised structures;* Calculated total energies and degeneracies;* Calculated bandgaps and partial density of states (PDoS) curves;* Simulated dielectric functions; and* Data from lattice-dynamics calculations on selected structures.In addition, the thermodynamically averaged pair-distribution functions, PDoS curves, dielectric functions, and structural-similarity analyses presented in the paper, calculated based on a 900 K formation temperature, are also provided.Finally, the repository also contains sample input files for the Vienna Ab initio Simulation Package (VASP) code.For details of how this data was generated, viewers are referred to the published article and supporting information. Brief details of file formats and links to further documentation are given in the included README file
Data for: Structural Dynamics and Thermal Transport in Bismuth Chalcogenide Alloys
No full textThis repository provides additional data to accompany the paper:"Structural Dynamics and Thermal Transport in Bismuth Chalcogenide Alloys"J. Cen, I. Pallikara and J. M. SkeltonChemistry of Materials 33 (21), 8404 (2021), DOI: 10.1021/acs.chemmater.1c02777This repository makes available a subset of raw data from these calculations, including:* Optimised structures;* Phonon calculations;* Thermal conductivity calculations performed within the single-mode relaxation-time approximation.For details of how this data was generated, users are referred to the published article and supporting information. Brief details of file formats and links to further documentation are given in the included README file
Data for: Phase stability of the tin monochalcogenides SnS and SnSe: a quasi-harmonic lattice-dynamics study
No full textThis repository provides additional data to accompany the paper:"Phase stability of the tin monochalcogenides SnS and SnSe: a quasi-harmonic lattice-dynamics study"I. Pallikara and J. M. SkeltonPhysical Chemistry Chemical Physics 23, 19219 (2021), DOI: 10.1039/D1CP02597JThis article examines the relative stability of the Pnma, Cmcm, rocksalt and pi-Cubic phases of the tin chalcogenides SnS and SnSe with respect to pressure and temperature. This repository makes available raw data from these calculations, including:* Quasi-harmonic phonon calculations and derived finite-temperature properties;* Transition-state searches between the rocksalt and pi-Cubic phases using the nudged elastic-band (NEB) method; and* Electronic density of states (DoS) and band structures.For details of how this data was generated, users are referred to the published article and supporting information. Brief details of file formats and links to further documentation are given in the included README file
Data for: Structural Dynamics, Phonon Spectra and Thermal Transport in the Silicon Clathrates
No full textThis repository provides additional data to accompany the paper:"Structural Dynamics, Phonon Spectra and Thermal Transport in the Silicon Clathrates"B. Wei, J. M. Flircroft and J. M. SkeltonMolecules 27 (19), 6431 (2022), DOI: 10.3390/molecules27196431This article examines the structural dynamics, phonon spectra and thermal transport of bulk diamond Si and five Si clathrate framework structures. This repository makes available a full set of data from these calculations, including:* Optimised structures;* Phonon calculations;* Simulated infrared (IR) and Raman spectra; and* Thermal conductivity calculations performed within the single-mode relaxation-time approximation.The repository also contains sample input files for the Vienna Ab initio Simulation Package (VASP) code.For details of how this data was generated, users are referred to the published article and supporting information. Brief details of file formats and links to further documentation are given in the included README file
Jonathan Ned Katz Author Event: The Daring Life and Dangerous Times of Eve Adam
No full text“The Daring Life and Dangerous Times of Eve Adams,” interview with author, Jonathan Ned Katz, moderated by Emily Weiner (WWU) and organized by Congregation Beth Israel
Contemporary Literature. Analysis of Jonathan Bazzi's novels
No full textopenDopo una breve panoramica della letteratura italiana degli ultimi vent’anni si analizzano i due romanzi di Jonathan Bazzi "Febbre" e "Corpi minori" dai punti di vista formale, stilistico e tematico. Si discute inoltre il rapporto tra social media, autofiction e autore; nel capitolo 4 si riporta l'intervista che Bazzi ci ha gentilmente concesso, in cui questi argomenti vengono ripresi.
Si individuano alcune differenze che i testi mostrano rispetto alla letteratura moderna, e gli aspetti che hanno in comune con quella contemporanea; nel fare questo si accennano quindi alcune caratteristiche della società che li ha prodotti.The paper starts off with a brief overview of the contemporary Italian literature; then the reader is guided through an analysis of Jonathan Bazzi's novels, "Febbre" ("Fever") and "Corpi minori" ("Minor bodies"), both translated in English and published by Scribe. The relationship between author, autofiction and social media will also be discussed; in chapter four the reader will find the interview Bazzi kindly granted us
Administration and Curricula of the Introductory Graduate Music Research Course
No full textThe introductory research course is an integral part of many graduate music programs, yet there have been few studies that discuss its curricula across institutions. A questionnaire was sent to instructors of the course to identify shared pedagogical approaches among North American schools of music. The survey was divided into sections that prompted respondents to identify issues discussed in the course, including the types and titles of resources, research methodologies, and library use topics. With a response rate of over 40 percent, the survey also contains valuable data concerning the professional identifications of instructors, assignments used for grading, common textbooks, perception of the course’s efficacy, and more. Shared features of the course included the importance of electronic resources; the minimal use of Internet-mediated instruction formats; a strong preference for English-language materials; and a focus on resources such as databases, style guides, collected works, monuments of music, and thematic catalogs over and above others such as repertoire guides, discographies, directories, and iconographies.Peer reviewedThis publication first appeared in Notes Volume 71, Number 3, March 2015, pp. 448-478. This material may not be copied or reposted without explicit permission. Copyright 2015, Jonathan Sauceda
Older adults' experiences and perceptions of dual tasking
No full textThere is no consensus on which dual task (DT) test best assesses mobility or balance deficits in older adults. This study aimed to explore older adults' experiences and perceptions of dual tasking to identify DTs relevant to their everyday life and that they perceive as difficult or risky.Two gender-specific focus groups were conducted. Six males and nine females, aged 70 years or above, participated. The topics posed to the groups included structured and open questions designed to explore experiences of combining two activities and the consequences of that for balance. The results were subjected to content analysis to identify DT examples, task difficulty levels and balance-threatening tasks.Most participants were able to identify DT examples and some identified a concurrent impact on balance. There were gender differences in the examples: the females focused more on household tasks and the males more on outdoor activities. Many tasks that were considered difficult or risky by the participants do not feature sufficiently in the literature, such as stair negotiation and avoiding moving obstacles accompanied by secondary tasks.The views of older adults should be taken into consideration to help to develop tests that are more sensitive and have face validity
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