1,801 research outputs found
Parameter tables for: Three-Center Tight-Binding together with Multipolar Auxiliary Functions
No full textGeneral information
This dataset contains ab-initio tight-binding parameters for selected element combinations and exchange-correlation functionals. All files have been generated with the Hotcent code (v2.0.0-rc.2) and are primarily intended for use with the Tibi program (>= v1.0.0-rc.1). Hotcent and Tibi are freely available at https://gitlab.com/mvdb/hotcent and https://gitlab.com/mvdb/tibi, respectively.
This dataset may, for example, be used to reproduce the three-center tight-binding calculations in the following work, which also describes in more detail how the parameters have been generated:
Van den Bossche M. Three-Center Tight-Binding together with Multipolar Auxiliary Functions. ChemRxiv. Cambridge: Cambridge Open Engage; 2023; This content is a preprint and has not been peer-reviewed. https://doi.org/10.26434/chemrxiv-2023-v7ljv
Internal structure
The PBE directory contains tables_*.zip files with parameter tables generated using the PBE functional for the following element combinations: C-H-O, C-H-N, C-H-Cl, N-O, S, P, Si-H, Si-O, Mg-O, Al-O, Fe-S, Ti-O, Pd-O and Pd-H.
The PBEsol directory contains tables_*.zip files with parameter tables generated using the PBEsol functional for the following elements: Ni, Cu, Pd, Ag, Pt and Au.
Both directories also contain the intermediate YAML files that have been created with the hotcent-basis tool (basis_yaml subdirectories). These served as input to the hotcent-tables tool used for generating the parameter tables.
Also the corresponding ion files are included inside siesta_ion subdirectories, which can be used for density functional theory calculations with the same basis sets and pseudopotentials through the Siesta code (https://siesta-project.org/siesta).
Usage
In order to supply Tibi with the necessary parameter tables, the relevant tables_*.zip archives need to be downloaded and their contents need to be extracted and then gathered inside a single directory.
Calculations on compounds consisting of silicon and oxygen atoms, for example, will need the content of tables_Si.zip, tables_O.zip and tables_O-Si.zip. The files inside the resulting tables_* directories then need to be moved so that all reside in the same directory. The path to this directory can then be passed to Tibi via its tbpar_dir input keyword.
Acknowledgements
This dataset has been generated by means of computational resources provided by the VSC (Flemish Supercomputer Center) which is funded by the Research Foundation - Flanders (FWO).</p
Le « Veil Rentier » d'Audenarde et la codicologie
No full textVan Den Bossche Willem. Le « Veil Rentier » d'Audenarde et la codicologie. In: Scriptorium, Tome 23 n°1, 1969. pp. 39-51
Benoît Van Den Bossche, La cathédrale de Strasbourg. Sculpture des portails occidentaux. Paris, Picard, 2006, 208 p.
No full textGuillouët Jean-Marie. Benoît Van Den Bossche, La cathédrale de Strasbourg. Sculpture des portails occidentaux. Paris, Picard, 2006, 208 p.. In: Bulletin Monumental, tome 166, n°1, année 2008. La galerie à Paris (XIVe-XVIIe siècle) sous la direction de Monique Chatenet. pp. 84-85
Benoît Van Den Bossche, La cathédrale de Strasbourg. Sculpture des portails occidentaux. Paris, Picard, 2006, 208 p.
No full textGuillouët Jean-Marie. Benoît Van Den Bossche, La cathédrale de Strasbourg. Sculpture des portails occidentaux. Paris, Picard, 2006, 208 p.. In: Bulletin Monumental, tome 166, n°1, année 2008. La galerie à Paris (XIVe-XVIIe siècle) sous la direction de Monique Chatenet. pp. 84-85
Geert Van den Bossche : Enlightened Innovation and the Ancient Constitution. The intellectual justifications of Revolution in Brabant (1787-1790)., 2001
No full textMichaud Claude. Geert Van den Bossche : Enlightened Innovation and the Ancient Constitution. The intellectual justifications of Revolution in Brabant (1787-1790)., 2001. In: Dix-huitième Siècle, n°34, 2002. Christianisme et Lumières, sous la direction de Sylviane Albertan-Coppola et Antony McKenna. p. 635
Longitudinal analysis of knowledge spillovers in the classroom. Integrating Theory and Practice in Business Education
No full textIn classroom teaching, teachers make increased use of collaborative learning and educational technology to enhance the learning experience of students. Most researchs on team-learning focuses on learning within teams. However, to what extent do learners share knowledge inside and between teams during a course? This study took place in a third-year course on international economics, whereby 57 students were divided into 11 teams and learned and collaborated in an innovative blended learning environment. A mixed-method approach of social network analysis (SNA) techniques was used to measure learning within and between teams in a longitudinal manner. Afterwards, a qualitative critical event recall of the teacher was used in order to reflect upon the results of the SNA.
In this explorative study, the results indicate that knowledge spillovers across the teams do occur over time. All the 11 teams developed outside links to other teams after 14 weeks. While some teams established a lot of knowledge spillovers with other teams, other teams primarily learned within their own team. Finally, the critical event recall by the teacher illustrated that teams who had strong beliefs in the capabilities of the team over time developed a strong mutually shared cognition. Our results indicate that using SNA in classrooms can help teachers to enhance their understanding of learner and team-interaction
Van den Bossche (Benoît), La Cathédrale de Strasbourg. Sculpture des portails occidentaux
No full textProfesseur d’histoire de l’art du Moyen Âge à l’université de Liège en Belgique, Benoît Van den Bossche n’en est pas à sa première publication sur la cathédrale de Strasbourg. Il avait déjà fait paraître en 1997, aux Editions du Zodiaque, une monographie sur cet édifice et, en 1999 et 2000 aux Editions de la Petite Pierre, Le livre sculpté de la cathédrale de Strasbourg. Les douze Signes du Zodiaque de la cathédrale de Strasbourg et les douze Travaux des Mois, ainsi que d’autres travaux. Il n..
Climate files for hygrothermal simulations of Brussels
No full textThe dataset contains two sets of climate files for hygrothermal simulations of building envelopes in Brussels: a long-term 30-year climate file, and a generic climate-based Moisture Reference Year (MRY). The climate data are selected based on the decision framework by Vandemeulebroucke et al. (2022) [1].
The files of the outdoor climate (measured), and of the indoor climate (computed) are included in the dataset. The WAC-files contain the outdoor climate, whereas the CCD-files contain the indoor climate (for Delphin). The climate files can be used in HAM software, e.g. Delphin or WUFI.
The process of gathering and preparing the data has been described in detail by Vandemeulebroucke et al. (2022) [2].
The outdoor climate data originates from the Royal Meteorological Institute of Belgium (RMI). The RMI should always be cited upon the use of these data, as well as the related article [2].
References:
[1] I. Vandemeulebroucke, S. Caluwaerts, and N. Van Den Bossche, “Decision framework to select moisture reference years for hygrothermal simulations,” Building and Environment, vol. 218, p. 109080, 2022, doi: 10.1016/j.buildenv.2022.109080.
[2] I. Vandemeulebroucke, S. Caluwaerts, and N. Van Den Bossche, “Climate data for hygrothermal simulations of Brussels,” Data in Brief, vol. 44, p. 108491, 2022, doi: 10.1016/J.DIB.2022.108491
Benoît Van den Bossche et Claude Sauvageot [texte, photogr.]. — Strasbourg, la cathédrale. Saint-Léger-Vauban, Zodiaque, 1997 (Le ciel et la pierre, 1)
No full textPrache Anne. Benoît Van den Bossche et Claude Sauvageot [texte, photogr.]. — Strasbourg, la cathédrale. Saint-Léger-Vauban, Zodiaque, 1997 (Le ciel et la pierre, 1). In: Cahiers de civilisation médiévale, 43e année (n°171), Juillet-septembre 2000. Regards croisés sur l'An Mil, sous la direction de Martin Aurell . pp. 332-333
Benoît Van den Bossche et Claude Sauvageot [texte, photogr.]. — Strasbourg, la cathédrale. Saint-Léger-Vauban, Zodiaque, 1997 (Le ciel et la pierre, 1)
No full textPrache Anne. Benoît Van den Bossche et Claude Sauvageot [texte, photogr.]. — Strasbourg, la cathédrale. Saint-Léger-Vauban, Zodiaque, 1997 (Le ciel et la pierre, 1). In: Cahiers de civilisation médiévale, 43e année (n°171), Juillet-septembre 2000. Regards croisés sur l'An Mil, sous la direction de Martin Aurell . pp. 332-333
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