| 1. |
- Alseekh, Saleh, et al.
(författare)
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Mass spectrometry-based metabolomics: a guide for annotation, quantification and best reporting practices
- 2021
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Ingår i: Nature Methods. - : Springer Science and Business Media LLC. - 1548-7091 .- 1548-7105. ; 18:7, s. 747-756
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Forskningsöversikt (refereegranskat)abstract
- This Perspective, from a large group of metabolomics experts, provides best practices and simplified reporting guidelines for practitioners of liquid chromatography- and gas chromatography-mass spectrometry-based metabolomics. Mass spectrometry-based metabolomics approaches can enable detection and quantification of many thousands of metabolite features simultaneously. However, compound identification and reliable quantification are greatly complicated owing to the chemical complexity and dynamic range of the metabolome. Simultaneous quantification of many metabolites within complex mixtures can additionally be complicated by ion suppression, fragmentation and the presence of isomers. Here we present guidelines covering sample preparation, replication and randomization, quantification, recovery and recombination, ion suppression and peak misidentification, as a means to enable high-quality reporting of liquid chromatography- and gas chromatography-mass spectrometry-based metabolomics-derived data.
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| 2. |
- Gao, Zhaoju, et al.
(författare)
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Short-chain ligand achieves ultra-stable CsPbX3 perovskite quantum dots for white light-emitting diodes
- 2024
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Ingår i: Applied Physics Letters. - : American Institute of Physics (AIP). - 0003-6951 .- 1077-3118. ; 124:4
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Tidskriftsartikel (refereegranskat)abstract
- All-inorganic perovskite quantum dots (PeQDs) have aroused great research interest in white light-emitting diodes (WLED) due to their excellent optoelectronic properties, but the poor stability, caused by dynamically binding long-chain capping ligands, hinders their future practical applications. To address this issue, here, we exploit short-chain butyric acid (BA) to replace long-chain oleic acid (OA) as capping ligand of CsPbX3 PeQDs by a hot-injection method. The addition of BA not only makes the morphology of CsPbBr3 PeQDs uniform and improves the crystallinity but also effectively suppresses nonradiative recombination, achieving a near unit photoluminescence quantum yield of 96%. The BA capped CsPbBr3 PeQDs exhibit high stability up to 180 d stored in ambient environment and also significantly improved resistance against polar solvent, ultra-violet lamp irradiation, and heat, which is rationalized by the strong binding capacity and shortened distance of BA to the PeQDs through ab initio calculations. Furthermore, by combining green-emission CsPbBr3 and red-emission CsPbBr0.8I2.2 PeQDs with blue GaN chip, we achieved WLEDs with excellent luminous properties, showing their great potential in practical application of wide-color-gamut display and lighting.
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| 3. |
- Khan, A., et al.
(författare)
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Solid emission color tuning of organic charge transfer cocrystals based on planar π-conjugated donors and TCNB
- 2019
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Ingår i: Journal of Solid State Chemistry. - : Academic Press. - 0022-4596 .- 1095-726X. ; 272, s. 96-101
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Tidskriftsartikel (refereegranskat)abstract
- Two luminescent Charge Transfer (CT) cocrystals involving planar phenanthrene derivatives namely, formyl phenanthrene (FP) and acetyl phenanthrene (AP) as donors (D) and 1,2,4,5-tetracyanobenzene (TCNB) as an acceptor (A) building block, are formed by molecular self-assembly. Detailed structural and spectroscopic measurements elucidated the mixed stack sequence DADAD in the CT cocrystals. The solid supramolecular architecture for both the cocrystals forms 2D sheet, supported by the extended network of C-H···O, and C-H···N hydrogen bonds as evidenced by the crystallographic observation. Interestingly, the two cocrystals display tunable emissions compared to the blue emissions of donor compounds, which correlate with the formation of excited CT state between the donor and acceptor motifs as a result of mixed stack orientation. The nature of the CT interactions in the two cocrystals was further explored by applying density functional theoretical (DFT) studies. Such a supramolecular cocrystal approach provides a facile platform towards the design of new luminescent two component CT complexes with desired functionalities.
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| 4. |
- Li, Yuhan, et al.
(författare)
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Understanding the electrochemical properties of A(2)MSiO(4) (A = Li and Na; M = Fe, Mn, Co and Ni) and the Na doping effect on Li2MSiO4 from first-principles calculations
- 2016
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Ingår i: Journal of Materials Chemistry A. - : Royal Society of Chemistry (RSC). - 2050-7488 .- 2050-7496. ; 4:44, s. 17455-17463
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Tidskriftsartikel (refereegranskat)abstract
- To explore the feasibility of regarding silicate materials as sustainable cathode materials for rechargeable Na ion batteries, the voltage plateaus, cycling stabilities, electrical conductivities and ionic conductivities of Li2MSiO4 and Na2MSiO4 (M = Fe, Mn, Co and Ni) are investigated by first principles calculations. The calculated electrochemical performance of silicate materials gives reasonable explanations for the poor capacity retention of Li2MnSiO4 as well as the reason why Li2FeSiO4 and Li2CoSiO4 exchange only one Li ion per formula unit. In comparison with Na2MSiO4, Li2MSiO4 presents higher voltage and better cycling stability. However, Na2MSiO4 displays higher electrical and ionic conductivities. Moreover, Na2NiSiO4 also presents significant potential for application as a good cathode material for Na ion batteries, as it can deliver high voltage and reversibly exchange 1.5 Li ions per formula unit. Furthermore, to make full use of the advantages of Li2MSiO4 and Na2MSiO4, a Na doped Li1.5Na0.5MSiO4 system is explored as well. The results suggest that Na doping can improve the electronic and ionic conductivities of Li2MSiO4 materials and simultaneously maintain the voltage and cycling stability. Therefore, Na ion doping should be an effective methodology to improve the performance of Li2MSiO4 cathode materials.
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| 5. |
- Liu, Yong-feng, et al.
(författare)
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A turn-on ratiometric fluorescent nanoprobe based on AgInZnS and nitrogen-doped graphene quantum dots for Cd2+ detection in lake water
- 2022
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Ingår i: Journal of Materials Science. - : Springer Nature. - 0022-2461 .- 1573-4803. ; 57:36, s. 17336-17346
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Tidskriftsartikel (refereegranskat)abstract
- Excessive Cd2+ poses adverse influences on ecosystem and human beings, but its precise detection via a facile and environment-friendly method with resistance to interference is still a challenge. Here, a turn-on ratiometric fluorescent nanoprobe for Cd2+ detection is established using yellow-emission AgInZnS quantum dots (AIZS QDs) and blue-emission nitrogen-doped graphene quantum dots (NGQDs), which serve as a recognition unit and internal reference signal, respectively. Cd2+ could enhance the fluorescence of AIZS QDs due to the passivation of surface defects, while it has no significant effect on that of NGQDs. This nanoprobe has a large detection range from 0.5 to 100 µM and a limit of detection low to 28.6 nM. It shows strong anti-interference ability for Cd2+ even in lake water samples with recovery from 98 to 101% and low relative standard deviation of 1.01%, indicating its excellent effectuation to real-application world.
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| 6. |
- Tang, Weiwei, et al.
(författare)
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Tautomerism unveils a self-inhibition mechanism of crystallization
- 2023
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Ingår i: Nature Communications. - : Springer Science and Business Media LLC. - 2041-1723. ; 14:1
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Tidskriftsartikel (refereegranskat)abstract
- Modifiers are commonly used in natural, biological, and synthetic crystallization to tailor the growth of diverse materials. Here, we identify tautomers as a new class of modifiers where the dynamic interconversion between solute and its corresponding tautomer(s) produces native crystal growth inhibitors. The macroscopic and microscopic effects imposed by inhibitor-crystal interactions reveal dual mechanisms of inhibition where tautomer occlusion within crystals that leads to natural bending, tunes elastic modulus, and selectively alters the rate of crystal dissolution. Our study focuses on ammonium urate crystallization and shows that the keto-enol form of urate, which exists as a minor tautomer, is a potent inhibitor that nearly suppresses crystal growth at select solution alkalinity and supersaturation. The generalizability of this phenomenon is demonstrated for two additional tautomers with relevance to biological systems and pharmaceuticals. These findings offer potential routes in crystal engineering to strategically control the mechanical or physicochemical properties of tautomeric materials.
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| 7. |
- Tang, Zheng, et al.
(författare)
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Relating open-circuit voltage losses to the active layer morphology and contact selectivity in organic solar cells
- 2018
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Ingår i: Journal of Materials Chemistry A. - : Royal Society of Chemistry (RSC). - 2050-7488 .- 2050-7496. ; 6:26, s. 12574-12581
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Tidskriftsartikel (refereegranskat)abstract
- We demonstrate that voltage losses due to both radiative and non-radiative recombination of charge carriers are strongly dependent on D/A phase separation. By processing the active layer with various solvent additives, we create distinct morphologies that lead to significantly different device open-circuit voltages (VOC), even though the charge transfer state energy (ECT) of the D/A blend remains rather constant. We find that radiative recombination losses are significantly increased for a finely intermixed morphology, due to the large D/A interface area. This leads to a total recombination loss of ECT - qVOC ≈ 0.7 eV. However, considerably smaller losses (0.5 eV), due to suppressed non-radiative recombination, are possible in solar cells where the D/A materials are organized to only allow for selective charge carrier extraction. Using a drift diffusion model, we show that the origin of the reduced non-radiative recombination losses is related to an effect which has not been considered for 'optimized' solar cells-the suppression of minority carrier diffusion to the 'wrong' contact. Our results suggest that the built-in field is not sufficiently strong even in 'optimized' organic solar cells and that selective carrier extraction is critical for further improvements in VOC.
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| 8. |
- Wang, Guo-dong, et al.
(författare)
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The genomics of selection in dogs and the parallel evolution between dogs and humans
- 2013
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Ingår i: Nature Communications. - : Nature Publishing Group. - 2041-1723. ; 4, s. 1860-
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Tidskriftsartikel (refereegranskat)abstract
- The genetic bases of demographic changes and artificial selection underlying domestication are of great interest in evolutionary biology. Here we perform whole-genome sequencing of multiple grey wolves, Chinese indigenous dogs and dogs of diverse breeds. Demographic analysis show that the split between wolves and Chinese indigenous dogs occurred 32,000 years ago and that the subsequent bottlenecks were mild. Therefore, dogs may have been under human selection over a much longer time than previously concluded, based on molecular data, perhaps by initially scavenging with humans. Population genetic analysis identifies a list of genes under positive selection during domestication, which overlaps extensively with the corresponding list of positively selected genes in humans. Parallel evolution is most apparent in genes for digestion and metabolism, neurological process and cancer. Our study, for the first time, draws together humans and dogs in their recent genomic evolution.
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| 9. |
- Yang, Fan, et al.
(författare)
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Performance limitations in thieno[3,4-c] pyrrole4,6-dione-based polymer: ITIC solar cells
- 2017
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Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : ROYAL SOC CHEMISTRY. - 1463-9076 .- 1463-9084. ; 19:35, s. 23990-23998
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Tidskriftsartikel (refereegranskat)abstract
- We report a systematic study of the efficiency limitations of non-fullerene organic solar cells that exhibit a small energy loss (E-loss) between the polymer donor and the non-fullerene acceptor. To clarify the impact of Eloss on the performance of the solar cells, three thieno[3,4-c] pyrrole-4,6-dione-based conjugated polymers (PTPD3T, PTPD2T, and PTPDBDT) are employed as the electron donor, which all have complementary absorption spectra compared with the ITIC acceptor. The corresponding photovoltaic devices show that low Eloss (0.54 eV) in PTPDBDT: ITIC leads to a high open-circuit voltage (Voc) of 1.05 V, but also to a small quantum efficiency, and in turn photocurrent. The high Voc or small energy loss in the PTPDBDT-based solar cells is a consequence of less non-radiative recombination, whereas the low quantum efficiency is attributed to the unfavorable micro-phase separation, as confirmed by the steady-state and time-resolved photoluminescence experiments, grazing-incidence wide-angle X-ray scattering, and resonant soft X-ray scattering (R-SoXS) measurements. We conclude that to achieve high performance non-fullerene solar cells, it is essential to realize a large Voc with small Eloss while simultaneously maintaining a high quantum efficiency by manipulating the molecular interaction in the bulk-heterojunction.
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| 10. |
- Zhang, Jing, et al.
(författare)
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Understanding the magnetism-ductility trade-off in FeCoMn alloys: The role of the BCC-B2 transition and Mn occupancies
- 2024
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Ingår i: Materials & design. - : Elsevier Ltd. - 0264-1275 .- 1873-4197. ; 243
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Tidskriftsartikel (refereegranskat)abstract
- The magnetism-ductility contradictory relationship presents a significant challenge in the development of magnetic alloys. The impact of the BCC-B2 transition, along with Mn site occupancy, on magnetism and ductility have been investigated by using first-principles calculations. The calculations involved the evaluation of magnetic moments, density of states (DOS), phase stability and ductility of FeCoMn alloys. The results of binary alloys confirm the enhancement of magnetism due to the BCC-B2 transition. Furthermore, the ordering phase transition can strengthen the magnetic interaction between Fe and Mn atoms, which is associated with minimal variations in the density of states of Fe and Mn in the B2 structure. Regarding the ductility of FeCoMn alloys, two factors contribute to increased brittleness. Firstly, the increased covalent component in bonding, as a result of the strong hybridization between different elements, leads to an increased brittleness. Secondly, the increased Peierls stress provides a larger resistance to dislocation motion, which also contributes to the increased brittleness. Finally, the Pearson correlation coefficients and data analysis indicate that VEC, spin polarizations and Mn content provide major contributions to the contradictory relationship between magnetism and ductility.
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| 11. |
- Zhang, Jing, et al.
(författare)
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Unraveling the role of the BCC-B2 transition and V occupancies in the contradictory magnetism-ductility relationship of FeCoV alloys
- 2024
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Ingår i: Journal of Alloys and Compounds. - : Elsevier BV. - 0925-8388 .- 1873-4669. ; 997
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Tidskriftsartikel (refereegranskat)abstract
- The contradictory relationship between magnetism and ductility restricts further applications of FeCoV alloys in high-performance electrical machines. The role of the BCC-B2 transition, accompanied by vanadium (V) site occupancies, in magnetic moments and ductility has been explored using first-principles calculations. The variations in magnetism and ductility of FeCoV alloys are attributed to the coupling of the BCC-B2 transition and V occupancies. When V replaces Fe atoms in the equiatomic B2-FeCo alloy, the superior magnetism observed in B2-Fe50-cCo50Vc alloys is a consequence of the enhanced local magnetic moment of Fe and the ferrimagnetic-ferromagnetic transition in the magnetic state. Moreover, due to the preferential V occupancy in the B2 phase, the B2-Fe46Co50V4 alloy exhibits comparable ductility to the BCC-Fe50Co46V4 alloy. The results indicate that the increased brittleness in the B2 phase arises from the raised Peierls stress and the enhanced covalent component in interatomic bonding, which is caused by the strong hybridization between Fe and Co atoms. Pearson correlation analysis illustrates that valence electron concentration (VEC) and V content are significant factors in the contradictory relationship between magnetization and ductility. The theoretical results demonstrate that tuning the V content and atomic occupancies is helpful to achieve a trade-off between magnetization and ductility in B2-FeCoV alloys.
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| 12. |
- Zhu, Xiaolin, et al.
(författare)
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Capping ligand engineering enables stable CsPbBr3 perovskite quantum dots toward white-light-emitting diodes
- 2023
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Ingår i: Inorganic Chemistry. - : American Chemical Society (ACS). - 0020-1669 .- 1520-510X. ; 62:23, s. 9190-9198
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Tidskriftsartikel (refereegranskat)abstract
- All-inorganic perovskite quantum dots (PeQDs) have sparked extensive research focus on white-light-emitting diodes (WLEDs), but stability and photoluminescence efficiency issues are still remain obstacles impeding their practical application. Here, we reported a facile one-step method to synthesize CsPbBr3 PeQDs at room temperature using branched didodecyldimethylammonium fluoride (DDAF) and short-chain-length octanoic acid as capping ligands. The obtained CsPbBr3 PeQDs have a near-unity photoluminescence quantum yield of 97% due to the effective passivation of DDAF. More importantly, they exhibit much improved stability against air, heat, and polar solvents, maintaining >70% of initial PL intensity. Making use of these excellent optoelectronic properties, WLEDs based on CsPbBr3 PeQDs, CsPbBr1.2I1.8 PeQDs, and blue LEDs were fabricated, which show a color gamut of 122.7% of the National Television System Committee standard, a luminous efficacy of 17.1 lm/W, with a color temperature of 5890 K, and CIE coordinates of (0.32, 0.35). These results indicate that the CsPbBr3 PeQDs have great practical potential in wide-color-gamut displays.
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