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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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- Høgevold, Nils M., et al.
(författare)
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A triple bottom line construct and reasons for implementing sustainable business practices in companies and their business networks
- 2015
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Ingår i: Corporate Governance. - Bingley : Emerald Group Publishing Limited. - 1472-0701 .- 1758-6054. ; 15:4, s. 427-443
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Tidskriftsartikel (refereegranskat)abstract
- Purpose – The purpose of this study is to test a Triple Bottom Line (TBL)-construct as well as to describe the TBL-reasons for implementing sustainable business practices in companies and their business networks. This study explores how linking these seemingly disparate pillars of sustainability may be facilitated through a TBL construct. The notion of sustainable business practices has been evolving and is increasingly understood to encompass considerations of economic viability, as well as environmental sustainability and social responsibility.Design/methodology/approach – The research is quantitative in nature, exploring and analysing how companies in different Norwegian industries implement and manage sustainable business practices based on TBL. The survey results are reported here.Findings – The relevance of TBL to different aspects of sustainable business practices is outlined. The study generally supports the view that a heightened propensity for sustainable business practices ensures that organisations are better equipped for meeting the challenge of integrating TBL in companies and their business networks.Research limitations/implications – The study tested a construct of TBL in the context of sustainable business practices. It may be incorporated in further research in relation to other constructs. Suggestions for further research are proposed.Practical implications – Useful for practitioners to get insights into TBL-reasons for implementing business-sustainable practices in companies and their business networks. It may also be valuable to assess the general status of business-sustainable practices in a company and their business networks.Originality/value – Linking two traditionally separate and encapsulated areas of research, namely, the area of business sustainable practices and the area of TBL. The current study has contributed to a TBL-construct in relation to other constructs in measurement and structural models. It has also contributed to provide insights of priority into the main reasons to implement the elements of TBL within companies and their business networks. © Emerald Group Publishing Limited.
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- Klopper, J. J., et al.
(författare)
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An investigation into the effect of weld technique on the residual stress distribution of 3CR12 (DIN 1.4003) built-up structural sections
- 2011
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Ingår i: Proceedings of the Institution of Mechanical Engineers, Part L: Journal of Materials: Design and Applications. - : SAGE Publications. - 1464-4207 .- 2041-3076. ; 225:L3, s. 123-132
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Tidskriftsartikel (refereegranskat)abstract
- This article presents an experimental investigation of thermally induced residual stresses in fabricated 3CR12 (DIN 1.4003) T-sections. 3CR12 is a weldable utility stainless steel developed to provide a superior alternative to coated carbon steels and other alloys which have a poor corrosion/abrasion resistance. Because of the difficulty and costs involved in hot-rolling stainless steel structural sections, they are usually fabricated by welding. In this investigation, full-penetration laser- and manual metal arc (MMA) joints were considered along with partial-penetrated MMA- and metal inert gas (MIG) welded joints. The residual stresses induced during welding were measured by neutron diffraction. All the sections displayed a largely tensile residual stress field around the weld that subsequently implied a compressive residual stress field in the flange regions. This was most pronounced for the MMA and MIG welds. The laser- welded sections displayed a more localized tensile residual stress field in the heat-affected zone that translated to lower average stresses in the flanges. In the latter part of this article, the effect of the weld-induced residual stress fields on the structural performance of appropriate T-section-based columns are assessed and compared. A significant difference in structural performance between the different weld techniques is predicted with the laser- welded sections displaying the highest predicted strength.
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