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High-throughput calculations of charged point defect properties with semi-local density functional theory— performance benchmarks for materials screening applications

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npj Computational Materials 2023年第1期9卷 1628-1639页

作者： Danny Broberg kyle bystrom Shivani Srivastava Diana Dahliah Benjamin A.D.Williamson Leigh Weston David O.Scanlon Gian-Marco Rignanese Shyam Dwaraknath Joel Varley Kristin A.Persson Mark Asta Geoffroy Hautier Materials Sciences Division Lawrence Berkeley National Laboratory1 Cyclotron RoadBerkeleyCA 94720USA Department of Materials Science and Engineering University of CaliforniaBerkeleyCA 94720USA John A.Paulson School of Engineering and Applied Sciences Harvard UniversityCambridgeMA 02138USA Department of Physics An-Najah National UniversityNablusPalestine Institute of Condensed Matter and Nanosciences UniversitéCatholique de LouvainChemin desÉtoiles 8B-1348 Louvain-la-NeuveBelgium Department of Materials Science and Engineering NTNU Norwegian University of Science and TechnologyTrondheimNorway Energy Technologies Area Lawrence Berkeley National Laboratory1 Cyclotron RoadBerkeleyCA 94720USA Department of Chemistry University College London20 Gordon StreetLondon WC1H 0AJUK Thomas Young Centre University College LondonGower StreetLondon WC1E 6BTUK Diamond Light Source Ltd. Diamond HouseHarwell Science and Innovation CampusDidcotOxfordshire OX110DEUK Lawrence Livermore National Laboratory LivermoreCA 94550USA Molecular Foundry Lawrence Berkeley National Laboratory1 Cyclotron RoadBerkeleyCA 94720USA Thayer School of Engineering Dartmouth CollegeHanoverNH 03755USA

Calculations of point defect energetics with Density Functional Theory(DFT)can provide valuable insight into several optoelectronic,thermodynamic,and kinetic *** calculations commonly use methods ranging from semi-local functionals with a-posteriori corrections to more computationally intensive hybrid functional *** applications of DFT-based high-throughput computation for data-driven materials discovery,point defect properties are of interest,yet are currently excluded from available materials *** work presents a benchmark analysis of automated,semi-local point defect calculations with a-posteriori corrections,compared to 245“gold standard”hybrid calculations previously *** consider three different a-posteriori correction sets implemented in an automated workflow,and evaluate the qualitative and quantitative differences among four different categories of defect information:thermodynamic transition levels,formation energies,Fermi levels,and dopability *** highlight qualitative information that can be extracted from high-throughput calculations based on semi-local DFT methods,while also demonstrating the limits of quantitative accuracy.

关键词： properties defect correction

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Cultivating potential:Harnessing plant stem cells for agricultural crop improvement

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Molecular Plant 2024年第1期17卷 50-74页

作者： Penelope Lindsay kyle W.Swentowsky David Jackson Cold Spring Harbor Laboratory Cold Spring HarborNY 11724USA National Key Laboratory of Crop Genetic Improvement Huazhong Agricultural UniversityWuhanHubei430070China

Meristems are stem cell-containing structures that produce all plant organs and are therefore important targets for crop *** regulators control the balance and rate of cell divisions within the *** these regulators impacts meristem architecture and,as a consequence,plant *** this review,we discuss genes involved in regulating the shoot apical meristem,inflorescence meristem,axillary meristem,root apical meristem,and vascular cambium in *** highlight several examples showing how crop breeders have manipulated developmental regulators to modify meristem growth and alter crop traits such as inflorescence size and branching *** transformation techniques are another innovation related to plant meristem research because they make crop genome engineering *** discuss recent advances on plant transformation made possible by studying genes controlling meristem ***,we conclude with discussions about how meristem research can contribute to crop improvement in the coming decades.

关键词： meristem crop improvement plant transformation plant breeding crop yield gene editing

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Disaster Awareness and Preparedness Among Older Adults in Canada Regarding Floods, Wildfires, and Earthquakes

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International Journal of Disaster Risk Science 2024年第2期15卷 198-212页

作者： Evalyna Bogdan Rachel Krueger Julie Wright kyle Woods Shaieree Cottar School of Administrative Studies Disaster and Emergency Management ProgramYork UniversityTorontoOntario M3J 1P3Canada Department of Geography and Environmental Management University of WaterlooWaterlooOntario N2L 3G1Canada Partners for Action Faculty of EnvironmentUniversity of WaterlooWaterlooOntario N2L 3G1Canada

Older adults are significantly impacted by natural hazards and disasters that are exacerbated by climate change. Understanding their awareness and preparedness is essential for enhancing disaster resilience. This study investigated the attitudes, actions, and recommendations of older adults regarding natural hazards that pose risks in their geographic area—specifically floods, wildfires, and/or earthquakes in Canada. Methods for this study included survey and focus groups with older adults(n = 161 and n = 10, respectively) and other high-risk groups from across Canada, that are vulnerable to these natural hazards. The main findings from this study are that current awareness and preparedness among older adults is low, though stronger perceptions of risks are associated with risks specific to geographic locations where respondents live. Several barriers, such as hazard vulnerability misperceptions, cost-related reasons, and lack of hazard awareness have resulted in low awareness and preparedness among these populations. The two main recommendations arising from this research are:(1) improve awareness and preparedness with tailor-made emergency preparedness materials for older adults;and(2) adopt community-based approaches to disaster preparedness through existing community groups to strengthen social connections with a focus on locally specific hazards. The findings from this research can be applied to other hazards, including heatwaves and pandemics.

关键词： Canada Community-based disaster risk management Disaster awareness and preparedness Disaster resilience Natural hazards Older adults

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Engineering Nano/Microscale Chiral Self‑Assembly in 3D Printed Constructs

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Nano-Micro Letters 2024年第3期16卷 313-332页

作者： Mohsen Esmaeili Ehsan Akbari kyle George Gelareh Rezvan Nader Taheri‑Qazvini Monirosadat Sadati Department of Chemical Engineering University of South CarolinaColumbiaSC 29208USA TA Instruments Waters LLCNew CastleDE 19720USA Biomedical Engineering Program University of South CarolinaColumbiaSC 29208USA

Helical hierarchy found in biomolecules like cellulose,chitin,and collagen underpins the remarkable mechanical strength and vibrant colors observed in living *** study advances the integration of helical/chiral assembly and 3D printing technology,providing precise spatial control over chiral nano/microstructures of rod-shaped colloidal nanoparticles in intricate *** designed reactive chiral inks based on cellulose nanocrystal(CNC)suspensions and acrylamide monomers,enabling the chiral assembly at nano/microscale,beyond the resolution seen in printed *** employed a range of complementary techniques including Orthogonal Superposition rheometry and in situ rheo-optic measurements under steady shear rate *** techniques help us to understand the nature of the nonlinear flow behavior of the chiral inks,and directly probe the flow-induced microstructural dynamics and phase transitions at constant shear rates,as well as their post-flow ***,we analyzed the photo-curing process to identify key parameters affecting gelation kinetics and structural integrity of the printed object within the supporting *** insights into the interplay between the chiral inks self-assembly dynamics,3D printing flow kinematics and photopolymerization kinetics provide a roadmap to direct the out-of-equilibrium arrangement of CNC particles in the 3D printed filaments,ranging from uniform nematic to 3D concentric chiral structures with controlled pitch length,as well as random orientation of chiral *** biomimetic approach can pave the way for the creation of materials with superior mechanical properties or programable photonic responses that arise from 3D nano/microstructure and can be translated into larger scale 3D printed designs.

关键词： Directed chiral self-assembly Cellulose nanocrystals Bioinspired nanocomposite 3D printing Rheology

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Disentangling the effects of management and climate change on habitat suitability for saproxylic species in boreal forests

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Journal of Forestry Research 2024年第2期35卷 121-133页

作者： Ellinoora Ekman María Triviño Clemens Blattert Adriano Mazziotta Maria Potterf kyle Eyvindson Department of Biological and Environmental Science University of JyvaskylaP.O.Box 3540014 JyvaskylaFinland Institute for Atmospheric and Earth System Research(INAR)/Physics Faculty of ScienceUniversity of HelsinkiP.O.Box 6800014 HelsinkiFinland School of Resource Wisdom University of JyvaskylaP.O.Box 3540014 JyvaskylaFinland Natural Resources Institute Finland(LUKE) Latokartanonkaari 900790 HelsinkiFinland Ecosystem Dynamics and Forest Management Group Technical University of MunichHans‑Carl‑Von‑Carlowitz‑Platz 285354 FreisingGermany Faculty of Environmental Sciences and Natural Resource Management Norwegian University of Life SciencesP.O.Box 50031433ÅsNorway

Forest degradation induced by intensive forest management and temperature increase by climate change are resulting in biodiversity decline in boreal *** forest management and high-end climate emission scenarios can further reduce the amount and diversity of deadwood,the limiting factor for habitats for saproxylic species in European boreal *** magnitude of their combined effects and how changes in forest management can affect deadwood diversity under a range of climate change scenarios are poorly *** used forest growth simulations to evaluate how forest management and climate change will individually and jointly affect habitats of red-listed saproxylic species in *** simulated seven forest management regimes and three climate scenarios(reference,RCP4.5 and RCP8.5)over 100 *** regimes included set aside,continuous cover forestry,business-as-usual(BAU)and four modifications of *** suitability was assessed using a speciesspecific habitat suitability index,including 21 fungal and invertebrate species groups.“Winner”and“loser”species were identified based on the modelled impacts of forest management and climate change on their habitat *** found that forest management had a major impact on habitat suitability of saproxylic species compared to climate *** suitability index varied by over 250%among management regimes,while overall change in habitat suitability index caused by climate change was on average only 2%.More species groups were identified as winners than losers from impacts of climate change(52%–95%were winners,depending on the climate change scenario and management regime).The largest increase in habitat suitability index was achieved under set aside(254%)and the climate scenario RCP8.5(>2%),while continuous cover forestry was the most suitable regime to increase habitat suitability of saproxylic species(up to+11%)across all climate change *** results show that close-to-na

关键词： Biodiversity Simulations Finland Forest planning Habitat suitability Deadwood

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Promoting Older Adults' Engagement in Disaster Settings: An Introduction to the Special Issue

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International Journal of Disaster Risk Science 2024年第2期15卷 181-185页

作者： Haorui Wu Christine AWalsh Julie LDrolet kyle Breen Faculty of Health School of Social WorkDalhousie UniversityHalifaxNS B3H 4R2Canada Faculty of Social Work University of CalgaryCalgaryAB T2N 1N4Canada Faculty of Social Work Central&Northern Alberta RegionUniversity of CalgaryEdmontonAB T5J 4P6Canada

1 Introduction Globally, surging extreme events and the escalating aging population present ongoing and severe challenges to the full spectrum of international community development(for example, social, health, and ec... 详细信息

关键词： extreme challenges economic

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“If Somebody Needed Help, I Went Over”: Social Capital and Therapeutic Communities of Older Adult Farmers in British Columbia Floods

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International Journal of Disaster Risk Science 2024年第2期15卷 290-301页

作者： kyle Breen Siyu Ru Luna Vandeweghe Jenna Chiu Lindsay Heyland Haorui Wu School of Social Work Dalhousie UniversityHalifaxNS B3H 1S2Canada

Older adults in disaster contexts are often thought of as a passive, vulnerable population that lacks agency and capacities to cope in the aftermath. However, it can be argued that older adults may have underrecognized strengths that can be utilized pre-, peri-, and post-disaster. One of these strengths is older adults' unique social capital that stems from long-standing connections with other members of their respective communities. Using data from in-depth, semistructured interviews with farmers in British Columbia 3–11 months after the 2021 floods, this research explored the experiences of older adult farmers' recovery. The farmers discussed how they leveraged their social capital to aid in their recovery efforts from the flood event. By using their bonding social capital, older adult farmers transformed their existing, deep-rooted connections into post-disaster assistance. This, in turn, generated the idea of the therapeutic community, helping community members cope in the aftermath. This research indicated the need to further examine how older adults in disaster settings can be viewed as assets with community knowledge and skills as opposed to solely as a vulnerable population.

关键词： British Columbia Flood disaster Older adults Qualitative research Social capital Therapeutic community

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Frequency stabilization of C-band semiconductor lasers through a SiN photonic integrated circuit

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Photonics Research 2024年第8期12卷 1619-1626页

作者： ALESSANDRO BRUGNONI ALI EMRE KAPLAN VALERIO VITALI kyle BOTTRILL MICHELE RE PERIKLIS PETROPOULOS COSIMO LACAVA ILARIA CRISTIANI Photonics Group Department of ElectricalComputer and Biomedical EngineeringUniversity of PaviaPavia 27100Italy Optoelectronics Research Centre University of SouthamptonSouthampton SO171BJUK Huawei Technologies Italia S.r.l Centro direzionale MilanoSegrate 20054Italy

Integrated semiconductor lasers represent essential building blocks for integrated optical components and circuits and their stability in frequency is fundamental for the development of numerous frontier applications and engineering *** dense optical circuits are considered,the stability of integrated laser sources can be impaired by the thermal cross-talk generated by the action of neighboring components,leading to a deterioration of the long-term system performance(on the scale of seconds).In this work we show the design and the experimental characterization of a silicon nitride photonic integrated circuit(PIC)that is able to frequency stabilize 16semiconductor lasers,simultaneously.A stabilized 50 GHz-spaced two-channel system is demonstrated through the detection of the related beating note and the stability of the resulting waveform is characterized via the use of artificially induced thermal cross-talk stimuli.

关键词： stabilization stability impaired

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Search for microglia-specific peptides:advances in the discovery toolbox

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Neural Regeneration Research 2025年第2期20卷 471-472页

作者： Ivan Sarabia kyle M.Koss Department of Surgery University of ArizonaTucsonAZUSA

Uncontrolled and chronic inflammatory states in the central nervous system(CNS)are the hallmark of neurodegenerative pathology and every injury or stroke-related *** key mediators of these neuroinflammatory states are glial cells known as microglia,the resident immune cell at the core of the inflammatory event,and astroglia,which encapsulate inflammatory insults in proteoglycan-rich scar *** gliotic scar blocks significant portions of healthy axonal networking,preventing *** most neuroinflammation is exclusively based on the responses of said microglia,their phenotypes are suggested to follow those of macrophages;M1 and M2 are opposites of pro-and ***,microglial phenotypes have been identified to be on an inflammatory spectrum encompassing developmental,homeostatic,and reparative behaviors as opposed to their ability to affect devastating cell death cascades and scar tissue formation.

关键词： inflammation pathology death

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Medical artificial intelligence and the black box problem:a view based on the ethical principle of“do no harm”

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Intelligent Medicine 2024年第1期4卷 52-57页

作者： Hanhui Xu kyle Michael James Shuttleworth School of Medicine Nankai UniversityTianjin300071China Department of Global Connectivity Akita International UniversityOkutsubakidai-193-2 YuwatsubakigawaAkita010-1211Japan

One concern about the application of medical artificial intelligence(AI)regards the“black box”feature which can only be viewed in terms of itsinputs and outputs,with no way to understand the AI’s *** problematic because patients,physicians,and even designers,do not understand why or how a treatment recommendation is produced by AI *** view claims that the worry about black-box medicine is unreasonable because AI systems outperform human doctors in identifying the ***,under the medical AI-physicianpatient model,the physician can undertake the responsibility of interpreting the medical AI’s *** this study,we focus on the potential harm caused by the unexplainability feature of medical AI and try to show that such possible harm is *** will seek to contribute to the literature from three ***,we appealed to a thought experiment to show that although the medical AI systems perform better on accuracy,the harm caused by medical AI’s misdiagnoses may be more serious than that caused by human doctors’misdiagnoses in some ***,in patient-centered medicine,physicians were obligated to provide adequate information to their patients in medical ***,the unexplainability feature of medical AI systems would limit the patient’s ***,we tried to illustrate the psychological and financial burdens that may be caused by the unexplainablity feature of medical AI systems,which seems to be ignored by the previous ethical discussions.

关键词： Medical artificial intelligence Black box problem Do no harm Paternalism

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