196,164 research outputs found
"Die Menschen möchten doch Lehrer werden und nicht Forscher." - Die Perspektive der Lehrenden auf das Forschende Lernen im Praxissemester
No full textBrandhorst A, Goerigk P, Schöning A. "Die Menschen möchten doch Lehrer werden und nicht Forscher." - Die Perspektive der Lehrenden auf das Forschende Lernen im Praxissemester. In: Neuber N, Paravicini W, Stein M, eds. Forschendes Lernen - The Wider View. Schriften zur Allgemeinen Hoschschuldidaktik. Vol 3. Münster: WTM; 2018: 327-330
Die Perspektive von Lehrenden auf studentische Forschungsprojekte im Praxissemester
No full textBrandhorst A, Schöning A, Goerigk P. Die Perspektive von Lehrenden auf studentische Forschungsprojekte im Praxissemester. In: Basten M, Mertens C, Schöning A, Wolf E, eds. Forschendes Lernen in der Lehrer/innenbildung. Implikationen für Wissenschaft und Praxis. 1st ed. Münster: Waxmann; 2020: 185-192
"ich bin überhaupt nicht ganz am Anfang" Positionierungen von Nachwuchswissenschaftlerinnen und Nachwuchswissenschaftlern und ihre heterogenen Bedarfe als Herausforderung für die Konzeption von Veranstaltungen. Erkenntnisse aus der Evaluation der Bielefelder Frühjahrstagung 2016
No full textGoerigk P, Brandhorst A, Kölzer C. "ich bin überhaupt nicht ganz am Anfang" Positionierungen von Nachwuchswissenschaftlerinnen und Nachwuchswissenschaftlern und ihre heterogenen Bedarfe als Herausforderung für die Konzeption von Veranstaltungen. Erkenntnisse aus der Evaluation der Bielefelder Frühjahrstagung 2016. In: Heinrich M, Kölzer C, Streblow L, eds. Forschungspraxen der Bildungsforschung. Zugänge und Methoden von Wissenschaftlerinnen und Wissenschaftlern. Münster, New York: Waxmann; 2017: 155-194
How do spin-scaled double hybrids designed for excitation energies perform for noncovalent excited-state interactions? An investigation on aromatic excimer models
No full textTime-dependent double hybrids with spin-component or spin-opposite scaling to their second-order perturbative correlation correction have demonstrated competitive robustness in the computation of electronic excitation energies. Some of the most robust are those recently published by our group [M. Casanova-Páez, L. Goerigk, J. Chem. Theory Comput. 2021, 20, 5165]. So far, the implementation of these functionals has not allowed correctly calculating their ground-state total energies. Herein, we define their correct spin-scaled ground-state energy expressions which enables us to test our methods on the noncovalent excited-state interaction energies of four aromatic excimers. A range of 22 double hybrids with and without spin scaling are compared to the reasonably accurate wavefunction reference from our previous work [A. C. Hancock, L. Goerigk, RSC Adv. 2023, 13, 35964]. The impact of spin scaling is highly dependent on the underlying functional expression, however, the smallest overall errors belong to spin-scaled functionals with range separation: SCS- and SOS-ωPBEPP86, and SCS-RSX-QIDH. We additionally determine parameters for DFT-D3(BJ)/D4 ground-state dispersion corrections of these functionals, which reduce errors in most cases. We highlight the necessity of dispersion corrections for even the most robust TD-DFT methods but also point out that ground-state based corrections are insufficient to completely capture dispersion effects for excited-state interaction energies
How do spin-scaled double hybrids designed for excitation energies perform for noncovalent excited-state interactions? An investigation on aromatic excimer models
No full textTime-dependent double hybrids with spin-component or spin-opposite scaling to their second-order perturbative correlation correction have demonstrated competitive robustness in the computation of electronic excitation energies. Some of the most robust are those recently published by our group (M. Casanova-Páez, L. Goerigk, J. Chem. Theory Comput. 2021, 20, 5165). So far, the implementation of these functionals has not allowed correctly calculating their ground-state total energies. Herein, we define their correct spin-scaled ground-state energy expressions which enables us to test our methods on the noncovalent excited-state interaction energies of four aromatic excimers. A range of 22 double hybrids with and without spin scaling are compared to the reasonably accurate wavefunction reference from our previous work (A. C. Hancock, L. Goerigk, RSC Adv. 2023, 13, 35964). The impact of spin scaling is highly dependent on the underlying functional expression, however, the smallest overall errors belong to spin-scaled functionals with range separation: SCS- and SOS-
PBEPP86, and SCS-RSX-QIDH. We additionally determine parameters for DFT-D3(BJ)/D4 ground-state dispersion corrections of these functionals, which reduce errors in most cases. We highlight the necessity of dispersion corrections for even the most robust TD-DFT methods but also point out that ground-state based corrections are insufficient to completely capture dispersion effects for excited-state interaction energies
Zwischen Forschung und Praxis – Das Praxissemester aus der Perspektive von Lehrenden der Fachdidaktiken
No full textBrandhorst A, Goerigk P, Schöning A, Kölzer C. Zwischen Forschung und Praxis – Das Praxissemester aus der Perspektive von Lehrenden der Fachdidaktiken. In: Artmann M, Berendonck M, Herzmann P, Liegmann AB, eds. Professionalisierung in Praxisphasen der Lehrerbildung. Qualitative Forschung aus Bildungswissenschaft und Fachdidaktik. Bad Heilbrunn: Klinkhardt; 2018: 93-111
Decomposition and nanocrystallization in reactively sputtered amorphous Ta-Si-N thin films
No full textThe nanocrystallization process of reactively sputtered thin amorphous Ta-Si-N films is investigated by anomalous small angle x-ray scattering (ASAXS) and x-ray diffraction (XRD). Changes in the microstructure in Ta40Si14N46 films, density variations in the amorphous matrix, decomposition, formation, and growth of nanocrystals after vacuum anneals at different temperatures in the range between 800 and 1000 degreesC are observed and the results of the different techniques are compared. From a Fourier analysis of ASAXS intensities the nanostructure of the investigated ternary system is derived using a model of hard spheres according to Guinier and Fournet. ASAXS investigations indicate that the noncrystalline samples can be described by a monophase fit and the crystallized samples by a bimodal-phase fit, the latter results being consistent with XRD which identifies TaN and Ta5Si3 phases. Detailed analysis shows that TaN nanograins of approximately 2 nm size develop after a decomposition process. Larger grains of Ta5Si3 are observed in addition to the TaN grains if annealing is performed at temperatures higher than 950 degreesC. The aim of these investigations is to give a generally applicable explanation of the barrier failure mechanism for Ta-Si-N diffusion barriers, which is actually observed at temperatures below the crystallization temperature if the films are used in contact with Cu or Al. (C) 2001 American Institute of Physics
Dr. Duane M. Jackson, Morehouse College, July 2011
No full textThis video is a conversation with Dr. Duane M. Jackson. Dr. Jackson talks about his paper, "Recall and the Serial Position Effect: The Role of Primacy and Recency on Accounting Students' Performance." Jackie Daniel, AUC Woodruff Library, is the interviewer
DFT-D4counterparts of leadingmeta-generalized-gradient approximation and hybrid density functionals for energetics and geometries
No full textPreviously, we introduced DFT-D3(BJ)ωB97X-V and ωB97M-V functionals and assessed them for the GMTKN55 database [Najibi and Goerigk, J Chem. Theory Comput. 2018, 14, 5725]. In this study, we present DFT-D4 damping parameters to build the DFT-D4 counterparts of these functionals and assess these in comparison. We extend our analysis beyond GMTKN55 and especially turn our attention to enzymatically catalyzed and metal-organic reactions. We find that B97M-D4 is now the second-best performing meta-generalized-gradient approximation functional for the GMTKN55 database and it can provide noticeably better organometallic reaction energies compared to B97M-D3(BJ). Moreover, the aforementioned DFT-D3(BJ)-based functionals have not been thoroughly assessed for geometries and herein we close this gap by analyzing geometries of noncovalently bound dimers and trimers, peptide conformers, water hexamers and transition-metal complexes. We find that several of the B97(M)-based methods-particularly the DFT-D4 versions-surpass the accuracy of previously studied methods for peptide conformer, water hexamer, and transition-metal complex geometries, making them safe-to-use, cost-efficient alternatives to the original methods. The DFT-D4 variants can be easily used with ORCA4.1 and above
"Reflections on the subject of Emigration from Europe with a view to Settlement in the United States" By M. Carey.
No full text"Reflections on the subject of Emigration from Europe with a view to Settlement in the United States: containing bried sketches of the moral and political character of those states.
By M. Carey, member of the American philosophical, and of the American Antiquarian Society, and author of The Olive Branch, Cindiciae Hibernicae, essays on banking, on political economy, and on internal improvement.
To which are now added the English editor's comments on the subject; together with Important Advice to Emigrants, and Cautions Against Impositions Practiced in the Outports
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