| 1. |
- Coll, M., et al.
(författare)
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Towards Oxide Electronics: a Roadmap
- 2019
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Ingår i: Applied Surface Science. - : Elsevier BV. - 0169-4332 .- 1873-5584. ; 482, s. 1-93
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Tidskriftsartikel (refereegranskat)abstract
- At the end of a rush lasting over half a century, in which CMOS technology has been experiencing a constant and breathtaking increase of device speed and density, Moore’s law is approaching the insurmountable barrier given by the ultimate atomic nature of matter. A major challenge for 21st century scientists is finding novel strategies, concepts and materials for replacing silicon-based CMOS semiconductor technologies and guaranteeing a continued and steady technological progress in next decades. Among the materials classes candidate to contribute to this momentous challenge, oxide films and heterostructures are a particularly appealing hunting ground. The vastity, intended in pure chemical terms, of this class of compounds, the complexity of their correlated behaviour, and the wealth of functional properties they display, has already made these systems the subject of choice, worldwide, of a strongly networked, dynamic and interdisciplinary research community. Oxide science and technology has been the target of a wide four-year project, named Towards Oxide-Based Electronics (TO-BE), that has been recently running in Europe and has involved as participants several hundred scientists from 29 EU countries. In this review and perspective paper, published as a final deliverable of the TO-BE Action, the opportunities of oxides as future electronic materials for Information and Communication Technologies ICT and Energy are discussed. The paper is organized as a set of contributions, all selected and ordered as individual building blocks of a wider general scheme. After a brief preface by the editors and an introductory contribution, two sections follow. The first is mainly devoted to providing a perspective on the latest theoretical and experimental methods that are employed to investigate oxides and to produce oxide-based films, heterostructures and devices. In the second, all contributions are dedicated to different specific fields of applications of oxide thin films and heterostructures, in sectors as data storage and computing, optics and plasmonics, magnonics, energy conversion and harvesting, and power electronics.
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| 2. |
- Panigrahi, Puspamitra, et al.
(författare)
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Density Functional Theory Studies of Si2BN Nanosheets as Anode Materials for Magnesium-Ion Batteries
- 2020
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Ingår i: ACS Applied Nano Materials. - : American Chemical Society (ACS). - 2574-0970 .- 1944-8244 .- 1944-8252. ; 3:9, s. 9055-9063
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Tidskriftsartikel (refereegranskat)abstract
- The unique structural characteristics make the 2D materials potential candidates for designing negative electrodes for rechargeable energy storage devices. Here, by employing density functional theory (DFT) calculations, we study the precise viability of using Si2BN, a graphene-like 2D material, as a high-capacity anode material for Mg-ion battery (MIB) application. The favorable Mg-adsorption sites with maximum possible coverage effect are explored in detail. It is found that the Si2BN sheet can be adsorbed to a configuration of Mg8Si16B8N8, which proposes a theoretical capacity of 647.896 mA h g(-1) for divalent Mg2+-ion battery applications. The average open-circuit voltage of 0.6-0.7 V and intercalation migration energy barrier in the range of 0.08-0.35 eV make Si2BN one of the most promising anode materials for MIB applications. The porous Si2BN with high structural stability and metallic electronic structures along with the low Mg2+-ion migration barrier energies predict high electron and Mg-ion conductivity, ensuring fast charge/discharge cyclic performance. The above-mentioned findings validate that the Si2BN sheet can work as an excellent high-performance anode material for MIBs.
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| 3. |
- Araujo, Rafael B., et al.
(författare)
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Assessing Electrochemical Properties of Polypyridine and Polythiophene for Prospective Application in Sustainable Organic Batteries
- 2017
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Ingår i: Physical Chemistry, Chemical Physics - PCCP. - 1463-9076 .- 1463-9084. ; 19:4, s. 3307-3314
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Tidskriftsartikel (refereegranskat)abstract
- Conducting polymers are being considered promising candidates for sustainable organic batteries mainly due to their fast electron transport properties and high recyclability. In this work, key properties of polythiophene and polypyridine have been assessed through a combined theoretical and experimental study focusing on such applications. A theoretical protocol has been developed to calculate redox potentials in solution within the framework of the density functional theory and using continuous solvation models. Here, the evolution of the electrochemical properties of solvated oligomers as a function of the length of the chain is analyzed and then the polymer properties are estimated via linear regressions using ordinary least square. The predicted values were verified against our electrochemical experiments. This protocol can now be employed to screen a large database of compounds in order to identify organic electrodes with superior properties.
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| 4. |
- Araujo, Rafael B., et al.
(författare)
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Assessing the electrochemical properties of polypyridine and polythiophene for prospective applications in sustainable organic batteries
- 2017
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Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry. - 1463-9076 .- 1463-9084. ; 19:4, s. 3307-3314
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Tidskriftsartikel (refereegranskat)abstract
- Conducting polymers are being considered promising candidates for sustainable organic batteries mainly due to their fast electron transport properties and high recyclability. In this work, the key properties of polythiophene and polypyridine have been assessed through a combined theoretical and experimental study focusing on such applications. A theoretical protocol has been developed to calculate redox potentials in solution within the framework of the density functional theory and using continuous solvation models. Here, the evolution of the electrochemical properties of solvated oligomers as a function of the length of the chain is analyzed and then the polymer properties are estimated via linear regressions using ordinary least square. The predicted values were verified against our electrochemical experiments. This protocol can now be employed to screen a large database of compounds in order to identify organic electrodes with superior properties.
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| 5. |
- Araujo, Rafael B., et al.
(författare)
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Designing strategies to tune reduction potential of organic molecules for sustainable high capacity batteries application
- 2017
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Ingår i: Journal of Materials Chemistry A. - 2050-7488 .- 2050-7496. ; 5:9, s. 4430-4454
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Tidskriftsartikel (refereegranskat)abstract
- Organic compounds evolve as a promising alternative to the currently used inorganic materials in rechargeable batteries due to their low-cost, environmentally friendliness and flexibility. One of the strategies to reach acceptable energy densities and to deal with the high solubility of known organic compounds is to combine small redox active molecules, acting as capacity carrying centres, with conducting polymers. Following this strategy, it is important to achieve redox matching between the chosen molecule and the polymer backbone. Here, a synergetic approach combining theory and experiment has been employed to investigate this strategy. The framework of density functional theory connected with the reaction field method has been applied to predict the formal potential of 137 molecules and identify promising candidates for the referent application. The effects of including different ring types, e.g. fused rings or bonded rings, heteroatoms, [small pi] bonds, as well as carboxyl groups on the formal potential, has been rationalized. Finally, we have identified a number of molecules with acceptable theoretical capacities that show redox matching with thiophene-based conducting polymers which, hence, are suggested as pendent groups for the development of conducting redox polymer based electrode materials.
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| 6. |
- Araujo, Rafael B., et al.
(författare)
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Designing strategies to tune reduction potential of organic molecules for sustainable high capacity battery application
- 2017
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Ingår i: Journal of Materials Chemistry A. - : Royal Society of Chemistry. - 2050-7488 .- 2050-7496. ; 5:9, s. 4430-4454
-
Tidskriftsartikel (refereegranskat)abstract
- Organic compounds evolve as a promising alternative to currently used inorganic materials in rechargeable batteries due to their low-cost, environmental friendliness and flexibility. One of the strategies to reach acceptable energy densities and to deal with the high solubility of known organic compounds is to combine small redox active molecules, acting as capacity carrying centres, with conducting polymers. Following this strategy, it is important to achieve redox matching between the chosen molecule and the polymer backbone. Here, a synergetic approach combining theory and experiment has been employed to investigate this strategy. The framework of the density functional theory connected with the reaction field method has been applied to predict the formal potential of 137 molecules and identify promising candidates for the referent application. The effects of including different ring types, e.g. fused rings or bonded rings, heteroatoms, and pi bonds, as well as carboxyl groups on the formal potential, have been rationalized. Finally, we have identified a number of molecules with acceptable theoretical capacities that show redox matching with thiophene-based conducting polymers which, hence, are suggested as pendent groups for the development of conducting redox polymer based electrode materials.
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| 7. |
- Heier, C. R., et al.
(författare)
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Multi-Omics Identifies Circulating miRNA and Protein Biomarkers for Facioscapulohumeral Dystrophy
- 2020
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Ingår i: Journal of Personalized Medicine. - : MDPI AG. - 2075-4426. ; 10:4
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Tidskriftsartikel (refereegranskat)abstract
- The development of therapeutics for muscle diseases such as facioscapulohumeral dystrophy (FSHD) is impeded by a lack of objective, minimally invasive biomarkers. Here we identify circulating miRNAs and proteins that are dysregulated in early-onset FSHD patients to develop blood-based molecular biomarkers. Plasma samples from clinically characterized individuals with early-onset FSHD provide a discovery group and are compared to healthy control volunteers. Low-density quantitative polymerase chain reaction (PCR)-based arrays identify 19 candidate miRNAs, while mass spectrometry proteomic analysis identifies 13 candidate proteins. Bioinformatic analysis of chromatin immunoprecipitation (ChIP)-seq data shows that the FSHD-dysregulated DUX4 transcription factor binds to regulatory regions of several candidate miRNAs. This panel of miRNAs also shows ChIP signatures consistent with regulation by additional transcription factors which are up-regulated in FSHD (FOS, EGR1, MYC, and YY1). Validation studies in a separate group of patients with FSHD show consistent up-regulation of miR-100, miR-103, miR-146b, miR-29b, miR-34a, miR-454, miR-505, and miR-576. An increase in the expression of S100A8 protein, an inflammatory regulatory factor and subunit of calprotectin, is validated by Enzyme-Linked Immunosorbent Assay (ELISA). Bioinformatic analyses of proteomics and miRNA data further support a model of calprotectin and toll-like receptor 4 (TLR4) pathway dysregulation in FSHD. Moving forward, this panel of miRNAs, along with S100A8 and calprotectin, merit further investigation as monitoring and pharmacodynamic biomarkers for FSHD.
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| 8. |
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| 9. |
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| 10. |
- Panigrahi, Satya, et al.
(författare)
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Variability of nutrients and phytoplankton biomass in a shallow brackish water ecosystem : (Chilika Lagoon, India)
- 2009
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Ingår i: Limnology. - : Springer Science and Business Media LLC. - 1439-8621 .- 1439-863X. ; 10:2, s. 73-85
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Tidskriftsartikel (refereegranskat)abstract
- Seasonal and spatial variations in water quality parameters, such as nutrients [NH4 (+)-N, NO (2) (-) -N, NO (3) (-) -N, PO (4) (3-) -P, total nitrogen (TN) and total phosphorus (TP)], Secchi disc depth, salinity, dissolved oxygen, chlorophyll a, primary productivity and phytoplankton standing stock, were studied in Chilika Lagoon (from 27 sampling locations) during 2001-2003 to assess the present ecological status. The study was undertaken after a major hydrological intervention in September 2000, which connected the lagoon body and the Bay of Bengal via a manmade opening (new mouth). Current and old data on water quality were also compared to establish the changes that had occurred after the hydrological intervention. Multivariate techniques and gridding methods were used to investigate the spatial and seasonal variability of the data and to characterize the trophic evolution of the basin. Results of principal component analysis (PCA) indicated that the 27 stations can be classified into five groups based on similarities in the temporal variation of nutrients, chlorophyll a concentration, salinity, and other physicochemical parameters. The tributaries and the exchange of lagoon water with the Bay of Bengal most probably determine the water quality and the dynamics of the ecosystem. Hydrodynamics of the lagoon, weed coverage, input of urban sewage through tributaries and agricultural runoff are probably the key factors controlling the trophic conditions of the lagoon. An increase in salinity and total phosphorus was noted after the new mouth was opened, while the total suspended sediment load, the water column depth, and nitrogenous nutrients decreased. The new mouth opening also brought changes in the phytoplankton species composition.
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