| 1. |
- Brante, Thomas, et al.
(författare)
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Profession och vetenskap : idéer och strategier för ett professionslärosäte
- 2009
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Rapport (övrigt vetenskapligt/konstnärligt)abstract
- Förord av Björn Brorström, Prorektor Högskolan i Borås Ett professionslärosäte bedriver utbildning och forskning på vetenskaplig grund. Vetenskapliga metoder tillämpas och framkomna resultat prövas för att säkra tillförlitlighet och relevans. Förmågan att problematisera, formulera frågor och välja lämpliga metoder för att besvara frågor är egenskaper för god forskning och utmärkande för en stark utbildnings- och forskningsmiljö. Vid ett professionslärosäte finns samtidigt en stark strävan efter att i utbildning och forskning ta till vara den kunskap och de erfarenheter som professioner besitter och därigenom säkra en hög grad av praktisk relevans. Växelverkan mellan teori och praktik och erfarenhetsutbyte mellan forskare och praktiker är ständigt pågående. Det finns ingen avslutning på processen utan den pågår utan avbrott. En nödvändig förutsättning för ett fruktbart samarbete är en ömsesidig respekt och vilja att stödja och ifrågasätta varandra. Forskaren måste vara beredd på kritik för bristen på praktisk relevans och professionsföreträdaren måste vara beredd på att förtrogenhetskunskapens lämplighet ifrågasätts. Det är en fråga om med- och mothåll från båda håll i syfte att långsiktigt utveckla teori och praktik. Det är en utmaning att utveckla, etablera och därefter kontinuerligt försvara och förbättra professionslärosätet. Ett led i utvecklingen är att inom ramen för Högskolan i Borås föra en debatt om innebörden av ett professionslärosäte och vad vi behöver göra för att förbättra verksamheten. På uppdrag av rektor Lena Nordholm har medarbetare vid Bibliotekshögskolan utvecklat och ansvarat för en seminarieserie benämnd Profession och vetenskap. Seminarierna spände över ett brett fält. En av många viktiga frågor som diskuterades flitigt var huruvida vi ska forska om professioner, i för eller med, eller kanske alltihop samtidigt. Bidragen publiceras nu i denna antologi som ges ut inom ramen för Högskolan i Borås rapportserie Vetenskap för profession. Rapporten Profession och vetenskap – idéer och strategier för ett professionslärosäte, som redigerats av universitetsadjunkt Maria Lindh, kommer att få stor betydelse inom lärosätet och i vårt samarbete med företrädare för näringsliv, kulturliv och offentlig verksamhet. Jag ser det som en intressant fortsättning att anordna ett antal seminarier med inbjudna representanter för professioner där artiklarna i denna rapport kan ligga till grund för erfarenhetsutbyte och diskussioner.
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| 2. |
- Cárdenas, Marité, et al.
(författare)
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Human Saliva Forms a Complex Film Structure on Alumina Surfaces
- 2007
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Ingår i: Biomacromolecules. - : American Chemical Society (ACS). - 1525-7797 .- 1526-4602. ; 8:1, s. 65-69
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Tidskriftsartikel (refereegranskat)abstract
- Films formed from saliva on surfaces are important for the maintenance of oral health and integrity by protection against chemical and/or biological agents. The aim of the present study was to investigate adsorbed amounts, thickness, and structure of films formed from human whole saliva on alumina surfaces by means of in situ ellipsometry, neutron reflectivity, and atomic force microscopy. Alumina (Al2O3, synthetic sapphire) is a relevant and interesting substrate for saliva adsorption studies as it has an isoelectric point close to that of tooth enamel. The results showed that saliva adsorbs rapidly on alumina. The film could be modeled in two layers: an inner and dense thin region that forms a uniform layer and an outer, more diffuse and thicker region that protrudes toward the bulk of the solution. The film morphology described a uniformly covering dense layer and a second outer layer containing polydisperse adsorbed macromolecules or aggregates.
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| 3. |
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| 4. |
- Rignell-Hydbom, Anna, et al.
(författare)
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Exposure to cadmium and persistent organochlorine pollutants and its association with bone mineral density and markers of bone metabolism on postmenopausal women
- 2009
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Ingår i: Environmental Research. - : Elsevier BV. - 0013-9351 .- 1096-0953. ; 109:8, s. 991-996
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Tidskriftsartikel (refereegranskat)abstract
- Environmental contaminants such as cadmium and persistent organochlorine pollutants have been proposed as risk factors of osteoporosis, and women may be at an increased risk. To assess associations between exposure to cadmium and two different POPs (2,2',4,4',5,5'-hexachlorobiphenyl CB-153, 1,1-dichloro-2,2-bis(p-chlorophenyl)-ethylene p,p'-DDE), on one hand, and bone effects, on the other, in a population-based study among postmenopausal (60-70 years) Swedish women with biobanked blood samples. The study included 908 women and was designed to have a large contrast of bone mineral densities, measured with a single photon absorptiometry technique in the non-dominant forearm. Biochemical markers related to bone metabolism were analyzed in serum. Exposure assessment was based on cadmium concentrations in erythrocytes and serum concentrations of CB-153 and p,p'-DDE. Cadmium was negatively associated with bone mineral density and parathyroid hormone, positively with the marker of bone resorption. However, this association disappeared after adjustment for smoking. The major DDT metabolite (p.p'-DDE) was positively associated with bone mineral density, an association which remained after adjustment for confounders, but the effect was weak. There was no evidence that the estrogenic congener (CB-153) was associated with any of the bone markers. In conclusion, no convincing associations were observed between cadmium and POPs, on one hand, and bone metabolism markers and BMD, on the other. (C) 2009 Elsevier Inc. All rights reserved.
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| 5. |
- Aquilante, Francesco, et al.
(författare)
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Accurate ab initio density fitting for multiconfigurational self-consistent field methods
- 2008
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 129:2, s. 024113-
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Tidskriftsartikel (refereegranskat)abstract
- Using Cholesky decomposition and density fitting to approximate the electron repulsion integrals, an implementation of the complete active space self-consistent field (CASSCF) method suitable for large-scale applications is presented. Sample calculations on benzene, diaquo-tetra-mu-acetato-dicopper(II), and diuraniumendofullerene demonstrate that the Cholesky and density fitting approximations allow larger basis sets and larger systems to be treated at the CASSCF level of theory with controllable accuracy. While strict error control is an inherent property of the Cholesky approximation, errors arising from the density fitting approach are managed by using a recently proposed class of auxiliary basis sets constructed from Cholesky decomposition of the atomic electron repulsion integrals.
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| 6. |
- Aquilante, Francesco, et al.
(författare)
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Analytic derivatives for the Cholesky representation of the two-electron integrals
- 2008
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 129:3, s. 034106-
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Tidskriftsartikel (refereegranskat)abstract
- We propose a formalism for calculating analytic derivatives of the electronic energy with respect to nuclear coordinates using Cholesky decomposition of the two-electron integrals. The formalism is derived by exploiting the equivalence of Cholesky decomposition and density fitting when a suitable auxiliary basis set is used for expanding atomic orbital product densities in the latter. An implementation of gradients at the nonhybrid density functional theory level is presented, and sample calculations demonstrate that the errors in equilibrium geometries due to the Cholesky representation of the integrals can be controlled by adjusting the decomposition threshold.
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| 7. |
- Aquilante, Francesco, et al.
(författare)
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Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency
- 2009
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 130:15
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Tidskriftsartikel (refereegranskat)abstract
- Cholesky decomposition of the atomic two-electron integral matrix has recently been proposed as a procedure for automated generation of auxiliary basis sets for the density fitting approximation [F. Aquilante , J. Chem. Phys. 127, 114107 (2007)]. In order to increase computational performance while maintaining accuracy, we propose here to reduce the number of primitive Gaussian functions of the contracted auxiliary basis functions by means of a second Cholesky decomposition. Test calculations show that this procedure is most beneficial in conjunction with highly contracted atomic orbital basis sets such as atomic natural orbitals, and that the error resulting from the second decomposition is negligible. We also demonstrate theoretically as well as computationally that the locality of the fitting coefficients can be controlled by means of the decomposition threshold even with the long-ranged Coulomb metric. Cholesky decomposition-based auxiliary basis sets are thus ideally suited for local density fitting approximations.
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| 8. |
- Aquilante, Francesco, et al.
(författare)
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Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals
- 2007
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 126:19, s. 194106-
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Tidskriftsartikel (refereegranskat)abstract
- The authors propose a new algorithm, “local K” (LK), for fast evaluation of the exchange Fock matrix in case the Cholesky decomposition of the electron repulsion integrals is used. The novelty lies in the fact that rigorous upper bounds to the contribution from each occupied orbital to the exchange Fock matrix are employed. By formulating these inequalities in terms of localized orbitals, the scaling of computing the exchange Fock matrix is reduced from quartic to quadratic with only negligible prescreening overhead and strict error control. Compared to the unscreened Cholesky algorithm, the computational saving is substantial for systems of medium and large sizes. By virtue of its general formulation, the LK algorithm can be used also within the class of methods that employ auxiliary basis set expansions for representing the electron repulsion integrals.
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| 9. |
- Aquilante, Francesco, et al.
(författare)
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Unbiased auxiliary basis sets for accurate two-electron integral approximations
- 2007
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 127:11, s. 114107-
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Tidskriftsartikel (refereegranskat)abstract
- We propose Cholesky decomposition (CD) of the atomic two-electron integral matrix as a robust and general technique for generating auxiliary basis sets for the density fitting approximation. The atomic CD (aCD) auxiliary basis set is calculated on the fly and is not biased toward a particular quantum chemical method. Moreover, the accuracy of the aCD basis set can be controlled with a single parameter.
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| 10. |
- Boström, Jonas, et al.
(författare)
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Ab Initio Density Fitting : Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions
- 2009
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Ingår i: Journal of Chemical Theory and Computation. - : American Chemical Society (ACS). - 1549-9618 .- 1549-9626. ; 5:6, s. 1545-1553
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Tidskriftsartikel (refereegranskat)abstract
- The accuracy of auxiliary basis sets derived by Cholesky decompositions of the electron repulsion integrals is assessed in a series of benchmarks on total ground state energies and dipole moments of a large test set of molecules. The test set includes molecules composed of atoms from the first three rows of the periodic table as well as transition metals. The accuracy of the auxiliary basis sets are tested for the 6-31 G**, correlation consistent, and atomic natural orbital basis sets at the Hartree-Fock, density functional theory, and second-order Moller-Plesset levels of theory. By decreasing the decomposition threshold, a hierarchy of auxiliary basis sets is obtained with accuracies ranging from that of standard auxiliary basis sets to that of conventional integral treatments.
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