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- Aidas, Kestutis, et al.
(författare)
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The Dalton quantum chemistry program system
- 2014
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Ingår i: WIREs Computational Molecular Science. - : Wiley. - 1759-0876 .- 1759-0884. ; 4:3, s. 269-284
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Tidskriftsartikel (refereegranskat)abstract
- Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from for a number of UNIX platforms.
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- Bernhardt, J, et al.
(författare)
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CASE Needs Analysis. Summary. Findings on Competencies for Sustainability-driven Entrepreneurship. Based on interviews with partners from sustainability-driven enterprises and universities.
- 2016
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Rapport (övrigt vetenskapligt/konstnärligt)abstract
- The report represents the main outputs of the needs analysis of work package 1 (WP1) within the CASE project. The specific aim of the report and WP1 is to summarize concrete needs and necessary competencies for sustainability-driven entrepreneurship. For this purpose a qualitative research approach was chosen to bring together perspectives of enterprises and universities concerning a future collaboration as a possible starting-point for a long-lasting multistakeholder network. Furthermore an analysis of best practice examples was necessary in order to create synergies and use existing knowledge and good experiences of teaching towards sustainability-driven entrepreneurship. As the results show, both, companies and universities, are highly aware of the huge challenges for society, economy and natural environment on a global and regional level. That calls for integrated, holistic approaches and for comprehensive socio-economic transformation processes, involving various stakeholders from entrepreneurial, societal and educational contexts. As disciplinary analysis quickly reach their limits, research and practice for sustainability-driven entrepreneurship require comprehensive and integrated approaches. Multistakeholder networks could provide the right learning environments for complex sustainability issues.
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- Biberhofer, P, et al.
(författare)
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Joint CASE Report on Content and Methods for the Joint Master Program on Sustainability-driven Entrepreneurship
- 2016
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Rapport (övrigt vetenskapligt/konstnärligt)abstract
- The CASE project develops a joint master program on sustainability-driven entrepreneurship in a university-business knowledge alliance. However, it is not only for the development of the master program that university opens up to consider and integrate further stakeholder perspectives into the process. The future students shall learn in a transdisciplinary learning environment, steadily researching and integrating real-world needs and perspectives to develop competencies that enable them to solve complex sustainability-problems in their further careers. In the CASE project, we aim to avoid the indicated gap between sustainability-oriented, real-world contents and not corresponding pedagogical frameworks. We connect the development of contents and methods in the two interlinked work packages 3 and 4 in terms of process and outcomes (see Figure 1 for an overview of the WPs that contribute to the development of the master program). WP 3 is focusing on relevant content areas for the master program and WP 4 is analyzing innovative methods to foster competencies of sustainability-driven entrepreneurship. The output of the two WPs is this joint report describing the joint development process, giving background information on relevant content areas for sustainability-driven entrepreneurship and adequate teaching and learning approaches. In the course of the development process of WP 3 and WP 4 we considered different regional requirements and needs of the universities that are part of the CASE consortium and further stakeholders via participatory multi-stakeholder workshops. In chapter 1.3 we describe this process in detail and particularly elaborate on the multi-stakeholder approach chosen in the CASE project. This development process first covered clustering relevant topics to thematic areas, then structuring these into modules and courses with various teaching formats. Finally, we added recommendations for concrete teaching and learning methods. The report outlines modules for a master program that are designed to foster competencies of sustainability-driven entrepreneurship. Since the overarching aim of the CASE project is to develop a joint master program that can be adopted by various European universities, we are ambitious to create modules which are adaptable and can flexibly be implemented in different regional contexts and under differing conditions of universities. With this report, we are sharing our knowledge and experiences gained so far to make them accessible to HEIs, company partners and all other stakeholders interested in the topic of sustainability-driven entrepreneurship and in innovative teaching and learning methods.
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- Bruland, O, et al.
(författare)
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Accurate determination of the number of CAG repeats in the Huntington disease gene using a sequence-specific internal DNA standard.
- 1999
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Ingår i: Clinical Genetics. - 0009-9163 .- 1399-0004. ; 55:3, s. 198-202
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Tidskriftsartikel (refereegranskat)abstract
- We have developed a sequence-specific internal DNA size standard for the accurate determination of the number of CAG repeats in the Huntington disease (HD) gene by cloning key fragments (between 15 and 64 CAG repeats) of the HD gene. These fragments, pooled to produce a sequence-specific DNA ladder, enabled us to observe the true number of CAG repeats directly, with no need for calculations. Comparison of the calculated numbers of CAG repeats in the HD gene using this sequence-specific DNA standard with a commercially available standard (GENESCAN-500 TAMRA) showed that the latter underestimated the number of CAG repeats by three when analyzed by capillary electrophoresis on the ABI 310 Genetic Analyzer (POP4 polymer). In contrast, the use of the same standard overestimated the number of CAG repeats by one when the samples were analyzed by denaturing polyacrylamide electrophoresis on ABI 377 DNA Sequencer (6% denaturing polyacrylamide gel). This suggests that our sequence-specific standard provides greater accuracy for the determination of the true number of CAG repeats in the HD gene than commercially available standards. The sequence-specific standard can be radioactively labeled and successfully replace conventional DNA size standards when analyzing polymerase chain reaction (PCR)-amplified HD alleles by denaturing polyacrylamide electrophoresis.
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