| 1. |
- 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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| 2. |
- Lawniczak-Jablonska, K., et al.
(författare)
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Structural and magnetic properties of GaAs:(Mn,Ga)As granular layers
- 2011
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Ingår i: Physica Status Solidi. B: Basic Research. - : Wiley. - 0370-1972. ; 248:7, s. 1609-1614
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Tidskriftsartikel (refereegranskat)abstract
- Granular GaAs:(Mn,Ga)As films were prepared by annealing the Ga0.92Mn0.08As/GaAs layer grown by the MBE method at low temperature. The annealing was performed at 500 or 600 degrees C. It is commonly accepted that this processing should result in formation of cubic zinc blende or hexagonal MnAs inclusions depending on the temperature. We demonstrate that such a priory assumption is not justified. The kind of formed inclusions depends not only on the annealing temperature but also on the number of defects and Mn atoms in the substitutional and interstitial positions in as grown sample. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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| 3. |
- Lawniczak-Jablonska, K., et al.
(författare)
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Structural and magnetic properties of nanoclusters in GaMnAs granular layers
- 2011
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Ingår i: Journal of Solid State Chemistry. - : Elsevier BV. - 0022-4596. ; 184:6, s. 1530-1539
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Tidskriftsartikel (refereegranskat)abstract
- Structural and magnetic properties of GaAs thin films with embedded nanoclusters were investigated as a function of the annealing temperature and Mn content. Surprisingly, the presence of two kinds of nanoclusters with different structure was detected in most of the samples independently of the thermal processing or Mn content. This proved that the presence of a given type of clusters cannot be assumed a priori as is reported in many papers. The fraction of Mn atoms in each kind of cluster was estimated from the extended X-ray absorption fine structure analysis. This analysis ruled out the possibility of the existence of nanoclusters containing a hypothetic MnAs cubic compound-only (Ga,Mn)As cubic and hexagonal MnAs clusters were detected. Moreover the bimodal distribution of Mn magnetic moments was found, which scales with the estimated fraction of Mn atoms in the cubic and hexagonal clusters. (C) 2011 Elsevier Inc. All rights reserved.
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| 4. |
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| 5. |
- Dynowska, E., et al.
(författare)
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Structural and magnetic properties of GaSb:MnSb granular layers
- 2011
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Ingår i: Radiation Physics and Chemistry. - : Elsevier BV. - 0969-806X. ; 80:10, s. 1051-1057
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Konferensbidrag (refereegranskat)abstract
- The results of structural and magnetic characterization of GaMnSb layers grown on GaSb(0 0 1) and GaAs(1 1 1) substrates are presented. The presence of hexagonal, highly oriented MnSb inclusions embedded in GaSb matrix has been demonstrated. The lattice parameters of these inclusions were the same as those for bulk MnSb for the layers grown on GaSb(1 0 0) substrate while for the layers grown on GaAs(1 1 1) the MnSb inclusions were strained. The influence of a presence of MnSb clusters on the lattice parameter of GaSb matrix has been demonstrated. It was confirmed that in all cases the MnSb clusters exhibit a ferromagnetic: behavior at room temperature. (C) 2011 Elsevier Ltd. All rights reserved.
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| 6. |
- Romanowski, P., et al.
(författare)
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Defect Structure of High-Temperature-Grown GaMnSb/GaSb
- 2010
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Ingår i: Acta Physica Polonica A. - 0587-4246. ; 117:2, s. 341-343
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Konferensbidrag (refereegranskat)abstract
- GaMnSb/GaSb(100) layers with embedded MnSb inclusions have been grown at 720 K using MBE technique. This paper presents the investigation of the defect structure of Ga1-xMnxSb layers with different content of manganese (up to x = 0.07). X-ray diffraction method using conventional and synchrotron radiation was applied. Dimensions and shapes of inclusions were detected by scanning electron microscopy. Depth profiles of elements were measured using secondary ion mass spectroscopy technique.
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| 7. |
- Bak-Misiuk, J., et al.
(författare)
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Pressure Variation of the Strain State of MnAs Nanoclusters Embedded in GaAs
- 2012
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Ingår i: Acta Physica Polonica. Series A: General Physics, Physics of Condensed Matter, Optics and Quantum Electronics, Atomic and Molecular Physics, Applied Physics. - 0587-4246. ; 121:4, s. 903-905
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Tidskriftsartikel (refereegranskat)abstract
- Granular GaAs:(Mn,Ga)As films were prepared by annealing at 500 degrees C under ambient and enhanced hydrostatic pressure (1.1 GPa), of Ga1-xMnxAs/GaAs layers (x = 0.025, 0.03, 0.04, 0.05 and 0.063) grown at 230 degrees C by molecular beam epitaxy method. Distinct influence of enhanced hydrostatic pressure applied during sample annealing on strain state of inclusions was found. An increase of lattice distortion and of strain of inclusions for the samples treated under hydrostatic pressure is related to different bulk moduli of GaAs and of MnAs
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| 8. |
- Bak-Misiuk, J., et al.
(författare)
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Variation of strain in granular GaAs:MnAs layers
- 2013
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Ingår i: Crystallography Reports. - 1063-7745. ; 58:7, s. 998-1001
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Tidskriftsartikel (refereegranskat)abstract
- Granular GaAs(MnAs) layers with different Mn concentration and various layer thickness were grown by MBE method and subjected to annealing at 500A degrees C under ambient and enhanced hydrostatic pressure. Distinct influence of hydrostatic pressure applied during annealing on strain state of layers as well as on hexagonal MnAs inclusions was found. Pressure induced strain of inclusions is related to different bulk moduli of GaAs and of hexagonal MnAs. Formation of hexagonal inclusions depends on concentration of Mn in interstitial position in as-grown samples.
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| 9. |
- Nielsen, U., et al.
(författare)
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Removal of APIs and bacteria from hospital wastewater by MBR plus O-3, O-3 + H2O2, PAC or ClO2
- 2013
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Ingår i: Water Science and Technology. - : IWA Publishing. - 0273-1223 .- 1996-9732. ; 67:4, s. 854-862
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Tidskriftsartikel (refereegranskat)abstract
- The objective of this study has been to develop technologies that can reduce the content of active pharmaceutical ingredients (APIs) and bacteria from hospital wastewater. The results from the laboratory-and pilot-scale testings showed that efficient removal of the vast majority of APIs could be achieved by a membrane bioreactor (MBR) followed by ozone, ozone + hydrogen peroxide or powdered activated carbon (PAC). Chlorine dioxide (ClO2) was significantly less effective. MBR + PAC (450 mg/l) was the most efficient technology, while the most cost-efficient technology was MBR + ozone (156 mg O-3/l applied over 20 min). With MBR an efficient removal of Escherichia coli and enterococci was measured, and no antibiotic resistant bacteria were detected in the effluent. With MBR + ozone and MBR + PAC also the measured effluent concentrations of APIs (e.g. ciprofloxacin, sulfamethoxazole and sulfamethizole) were below available predicted no-effect concentrations (PNEC) for the marine environment without dilution. Iodinated contrast media were also reduced significantly (80-99% for iohexol, iopromide and ioversol and 40-99% for amidotrizoateacid). A full-scale MBR treatment plant with ozone at a hospital with 900 beds is estimated to require an investment cost of (sic)1.6 mill. and an operating cost of (sic)1/m(3) of treated water.
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| 10. |
- Packer, Eli, et al.
(författare)
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Visual Analytics for Spatial Clustering : Using a Heuristic Approach for Guided Exploration
- 2013
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Ingår i: Visualization and Computer Graphics, IEEE Transactions on. - 1077-2626. ; 19:12, s. 2179-2188
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Tidskriftsartikel (refereegranskat)abstract
- We propose a novel approach of distance-based spatial clustering and contribute a heuristic computation of input parameters for guiding users in the search of interesting cluster constellations. We thereby combine computational geometry with interactive visualization into one coherent framework. Our approach entails displaying the results of the heuristics to users, as shown in Figure 1, providing a setting from which to start the exploration and data analysis. Addition interaction capabilities are available containing visual feedback for exploring further clustering options and is able to cope with noise in the data. We evaluate, and show the benefits of our approach on a sophisticated artificial dataset and demonstrate its usefulness on real-world data.
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