Ann E. Mattsson
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View article: Effect of Dynamical Motion in <i>ab Initio</i> Calculations of Solid-State Nuclear Magnetic and Nuclear Quadrupole Resonance Spectra
Effect of Dynamical Motion in <i>ab Initio</i> Calculations of Solid-State Nuclear Magnetic and Nuclear Quadrupole Resonance Spectra Open
Solid-state nuclear magnetic resonance (SSNMR) and nuclear quadrupole resonance (NQR) spectra provide detailed information about the electronic and atomic structure of solids. Modern ab initio methods such as density functional theo…
View article: Predictive equation of state methods for heavy materials based on the Dirac equation and density functional theory
Predictive equation of state methods for heavy materials based on the Dirac equation and density functional theory Open
View article: The Dirac equation in electronic structure calculations: Accurate evaluation of DFT predictions for actinides
The Dirac equation in electronic structure calculations: Accurate evaluation of DFT predictions for actinides Open
Brooks, Johansson, and Skriver, using the LMTO-ASA method and considerable insight, were able to explain many of the ground state properties of the actinides. In the many years since this work was done, electronic structure calculations of…
View article: Relativistic materials from an alternative viewpoint
Relativistic materials from an alternative viewpoint Open
Electrons in materials containing heavy elements are fundamentally relativistic and should in principle be described using the Dirac equation. However, the current standard for treatment of electrons in such materials involves density func…
View article: Weighted score ratios (WRS) give transparent weighting in multicriteria sustainability assessments - A case study on removal of pharmaceutical residues from wastewater
Weighted score ratios (WRS) give transparent weighting in multicriteria sustainability assessments - A case study on removal of pharmaceutical residues from wastewater Open
Sustainability assessment using multicriteria analysis (MCA) is a structured way of including criteria from the three sustainability dimensions (environmental, economic, and social) when comparing different alternatives. A problem with the…
View article: A Multi-Phase Modeling Framework Suitable for Dynamic Applications
A Multi-Phase Modeling Framework Suitable for Dynamic Applications Open
Under dynamic loading conditions and the associated extreme conditions many metals will undergo phase transformations. The change in crystal structure associated with solid–solid phase transformations can significantly alter the subsequent…
View article: A collaborative planning process to develop future scenarios for wastewater systems
A collaborative planning process to develop future scenarios for wastewater systems Open
Wastewater infrastructure has a long lifetime and is subject to changing conditions and demands. When plans are made to upgrade or build new infrastructure, transdisciplinary planning processes and a robust analysis of future conditions ar…
View article: Removal of organic micropollutants in the biological units of a Swedish wastewater treatment plant
Removal of organic micropollutants in the biological units of a Swedish wastewater treatment plant Open
The present study investigates the presence and removal of target organic micropollutants in a large Swedish wastewater treatment plant designed for nutrient removal including activated sludge, trickling filters, nitrifying moving bed biof…
View article: Surveillance of wastewater revealed peaks of SARS-CoV-2 preceding those of hospitalized patients with COVID-19
Surveillance of wastewater revealed peaks of SARS-CoV-2 preceding those of hospitalized patients with COVID-19 Open
SARS-CoV-2 was discovered among humans in Wuhan, China in late 2019, and then spread rapidly, causing a global pandemic. The virus was found to be transmitted mainly by respiratory droplets from infected persons or by direct contact. It wa…
View article: Variations among Viruses in Influent Water and Effluent Water at a Wastewater Plant over One Year as Assessed by Quantitative PCR and Metagenomics
Variations among Viruses in Influent Water and Effluent Water at a Wastewater Plant over One Year as Assessed by Quantitative PCR and Metagenomics Open
Both influent wastewater and treated wastewater at a wastewater treatment plant (WWTP) contain a high variety of human viral pathogens with seasonal variability when followed for 1 year. The peak of the amount of 11 different viruses in th…
View article: Ni–Ag Nanostructure-Modified Graphitic Carbon Nitride for Enhanced Performance of Solar-Driven Hydrogen Production from Ethanol
Ni–Ag Nanostructure-Modified Graphitic Carbon Nitride for Enhanced Performance of Solar-Driven Hydrogen Production from Ethanol Open
Solar-driven splitting of alcohol utilizing photocatalysts is a promising route to obtain H2 and fine chemicals. Ni nanoparticles have shown great potential for light-driven splitting of alcohol, and their size, exposed facets, and electro…
View article: Determination of Volatile Organic Compounds in Water by Attenuated Total Reflection Infrared Spectroscopy and Diamond-Like Carbon Coated Silicon Wafers
Determination of Volatile Organic Compounds in Water by Attenuated Total Reflection Infrared Spectroscopy and Diamond-Like Carbon Coated Silicon Wafers Open
Volatile organic compounds (VOCs) are one of the most commonly detected contaminants in water. The occurrence is mainly in gasoline and other petroleum-based products, fumigants, paints and plastics. Releases into the environment and the w…
View article: An exchange-correlation functional capturing bulk surface and confinement physics.
An exchange-correlation functional capturing bulk surface and confinement physics. Open
View article: EVAS - a practical tool to assess the sustainability of small wastewater treatment systems in low and lower-middle-income countries
EVAS - a practical tool to assess the sustainability of small wastewater treatment systems in low and lower-middle-income countries Open
Small wastewater treatment systems (WWTSs) in low and lower-middle income countries still face challenges to achieve optimal performance and acceptable levels of sustainability. Thus, a practical tool, easy to apply by locals, to diagnose …
View article: Roadmap on multiscale materials modeling
Roadmap on multiscale materials modeling Open
Modeling and simulation is transforming modern materials science, becoming an important tool for the discovery of new materials and material phenomena, for gaining insight into the processes that govern materials behavior, and, increasingl…
View article: Dirac's equation and its implications for density functional theory based calculations of materials containing heavy elements
Dirac's equation and its implications for density functional theory based calculations of materials containing heavy elements Open
Electronic structure calculations based on density functional theory (DFT) give quantitatively accurate predictions of properties of most materials containing light elements. For heavy materials, and in particular for f-electron systems, D…
View article: Relativistic density functional theory in the full potential linear muffin tin orbital method
Relativistic density functional theory in the full potential linear muffin tin orbital method Open
In this write-up, we have outlined the general methodology for treating relativity in the FP-LMTO method. The Schrodinger equation is insufficient for describing the physics of heavy elements because it leaves out any relativistic effects.…
View article: Semi-local Density Functional Approximations for Bulk, Surface, and Confinement Physics
Semi-local Density Functional Approximations for Bulk, Surface, and Confinement Physics Open
Due to its balance of accuracy and computational cost, density functional theory has become the method of choice for computing the electronic structure and related properties of materials. However, present-day semi-local approximations to …
View article: Semi-Local Parameterization of the Electron Localization Function in Second-Order Density Gradients
Semi-Local Parameterization of the Electron Localization Function in Second-Order Density Gradients Open
The electron localization function (ELF) is a universal measure of electron localization that allows for, e.g., an effective characterization of physical bonds in molecular and solid state systems. In the context of the widely used Kohn-Sh…
View article: Corrosion Detection by Infrared Attenuated Total Reflection Spectroscopy via Diamond-Like Carbon-Coated Silicon Wafers and Iron-Sensitive Dyes
Corrosion Detection by Infrared Attenuated Total Reflection Spectroscopy via Diamond-Like Carbon-Coated Silicon Wafers and Iron-Sensitive Dyes Open
The durability of metal-based constructions, especially those containing reinforced concrete, is mainly limited by corrosion processes. Diamond-like carbon (DLC)-coated silicon (Si) wafers provide a chemically inert and mechanically robust…
View article: Synergistic TiO2/VO2 Window Coating with Thermochromism, Enhanced Luminous Transmittance, and Photocatalytic Activity
Synergistic TiO2/VO2 Window Coating with Thermochromism, Enhanced Luminous Transmittance, and Photocatalytic Activity Open
View article: Goodwill och framtida kassaflöde : Finns det något samband mellan en nedskrivning av goodwill och framtida kassaflöde?
Goodwill och framtida kassaflöde : Finns det något samband mellan en nedskrivning av goodwill och framtida kassaflöde? Open
Syfte: Syftet med studien är att undersöka om en goodwillnedskrivning har något samband med framtida kassaflöde. Metod: I studien har en multipel regressionsanalys utförts, som är inspirerad av en tidigare studie av Jarva (2009). Vi har an…
View article: TiO <sub>2</sub>/VO <sub>2</sub> Bilayer Coatings for Glazing: Synergistically Enhanced Photocatalytic, Thermochromic, and Luminous Properties
TiO <sub>2</sub>/VO <sub>2</sub> Bilayer Coatings for Glazing: Synergistically Enhanced Photocatalytic, Thermochromic, and Luminous Properties Open
View article: Spectral Selective Solar Light Enhanced Photocatalysis: TiO2/TiAlN Bilayer Films
Spectral Selective Solar Light Enhanced Photocatalysis: TiO2/TiAlN Bilayer Films Open
We demonstrate that spectral selective photocatalytic multilayer films can be tailored such that they can harness the full solar spectrum for enhanced photocatalytic gas-phase oxidation of acetaldehyde. Thin films of anatase TiO2 were depo…
View article: Växthusgasutsläpp vid sandinblandning i torvjordar
Växthusgasutsläpp vid sandinblandning i torvjordar Open
Peat soils are organic soils which make up significant parts of Sweden land area. Peat soils are
\ncommonly used in agriculture. Growing crops in these soils require drainage which speeds up the
\ndegradation of the organic matter and incr…
View article: Infrared spectroscopy studies of adsorption and photochemistry on TiO2 surfaces : From single crystals to nanostructured materials
Infrared spectroscopy studies of adsorption and photochemistry on TiO2 surfaces : From single crystals to nanostructured materials Open
TiO2 based photocatalysis is a green nanotechnology that can be used for removal of pollutants from water and air, as well as making synthetic fuels from water and carbon dioxide. Said photocatalysis has received major research interests d…
View article: Reningstekniker för läkemedel och mikroföroreningar i avloppsvatten : Redovisning av åtta projekt som fått medel från Havs- och vattenmiljöanslaget 2014-2017
Reningstekniker för läkemedel och mikroföroreningar i avloppsvatten : Redovisning av åtta projekt som fått medel från Havs- och vattenmiljöanslaget 2014-2017 Open
På uppdrag av regeringen har Havs- och vattenmyndigheten under åren 20142017 finansierat olika projekt för utveckling av reningsteknik i syfte att minska utsläpp av läkemedelsrester och andra svårnedbrytbara föroreningar från kommunala avl…
View article: Co-adsorption of oxygen and formic acid on rutile TiO 2 (110) studied by infrared reflection-absorption spectroscopy
Co-adsorption of oxygen and formic acid on rutile TiO 2 (110) studied by infrared reflection-absorption spectroscopy Open
View article: The Importance of Oxygen Vacancies in Nanocrystalline WO<sub>3–<i>x</i></sub> Thin Films Prepared by DC Magnetron Sputtering for Achieving High Photoelectrochemical Efficiency
The Importance of Oxygen Vacancies in Nanocrystalline WO<sub>3–<i>x</i></sub> Thin Films Prepared by DC Magnetron Sputtering for Achieving High Photoelectrochemical Efficiency Open
The photoelectrochemical properties of tungsten oxide thinfilms with different stoichiometry (WO3−x) and thickness were investigated.The films were sputtered in O2/Ar gas (ratio 0.43) on glass substrates coatedwith fluorine-doped tin dioxi…
View article: Erratum: Quantum oscillations in the kinetic energy density: Gradient corrections from the Airy gas [Phys. Rev. B <b>90</b>, 075139 (2014)]
Erratum: Quantum oscillations in the kinetic energy density: Gradient corrections from the Airy gas [Phys. Rev. B <b>90</b>, 075139 (2014)] Open
Received 21 January 2017DOI:https://doi.org/10.1103/PhysRevB.95.079902©2017 American Physical Society