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Theoretical insights into the chemical bonding, electronic structure, and spectroscopic properties of the lanarkite Pb2SO5 structure

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arXiv 2023年

作者： Fabris, Guilherme S.L. Ferrer, Mateus M. Sambrano, Julio R. Almeida, Cláudio R.R. Paskocimas, Carlos A. La Porta, Felipe A. Graduate Program in Materials Science and Engineering Technological Development Center Universidade Federal de Pelotas RS Pelotas96010-610 Brazil Modeling and Molecular Simulation Group São Paulo State University Bauru São Paulo17033-360 Brazil Department of Materials Engineering Federal University of Rio Grande do Norte RN Natal59078-970 Brazil Postgraduate Program in Science and Engineering of Materials Federal University of Rio Grande do Norte RN Natal59078-970 Brazil Federal University of Technology - Paraná Nanotechnology and Computational Chemistry Laboratory Avenida dos Pioneiros 3131 CEP PR Londrina86036-370 Brazil State University of Londrina Post-Graduation Program in Chemistry Rodovia Celso Garcia Cid 445 km 380 CEP PR Londrina86057-970 Brazil

Lanarkite is a mineral formed by a combination of lead, sulphur, and oxygen atoms arranged in the general chemical formula Pb2SO5 (PSO) that crystallises with monoclinic symmetry (belonging to the C2/m space group, No. 12). This mineral was first discovered in Lanarkshire, Scotland and was named after its location. PSO has a unique structure comprising alternating penta-coordinated lead [PbO5] and tetra-coordinated sulphur [SO4] clusters. This lanarkite-type structure has recently attracted significant scientific interest and has been the focus of the superconducting material research community. However, its chemistry needs to be explored further. This article presents a comprehensive investigation on the chemical bonding, electronic structure, and spectroscopic properties of the lanarkite-type PSO structure from a computational perspective. Thus, different functionals in the DFT (e.g., PBE, PBE0, PBESOL, PBESOL0, BLYP, WC1LYP37, and B3LYP) were assessed to accurately predict their fundamental properties. All the DFT calculations were performed using a triple-zeta valence plus polarisation basis set. Among all the DFT functionals tested in this study, PBE showed the best agreement with the experimental data available in the literature. Our results also reveal that the [PbO5] clusters are formed with three Pb–O bond lengths, with values of about 2.32, 2.59, and 2.84 Å, respectively, while the [SO4] clusters have the same S–O bond length of 1.57 Å. We performed a complete topological analysis of this system to comprehend these structural differences. Additionally, the PSO structure has an indirect band gap energy of 2.9 eV and an effective mass ratio (mℎ∗ /me∗) of about 0.415 (using PBE calculations) which may, in principle, indicate a low recombination of electron-hole pairs in the lanarkite structure. Therefore, we believe that a detailed understanding of their electronic structures, spectroscopic properties as well as their chemical bonding is critically important

关键词： Lead compounds

EarthNet2021: A novel large-scale dataset and challenge for forecasting localized climate impacts

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arXiv 2020年

作者： Requena-Mesa, Christian Benson, Vitus Denzler, Joachim Runge, Jakob Reichstein, Markus Department Biogeochemical Integration Max-Planck-Institute for Biogeochemistry Jena Germany Computer Vision Group University of Jena Germany Jena Germany Michael-Stifel-Center Jena for Data-driven and Simulation Science

Climate change is global, yet its concrete impacts can strongly vary between different locations in the same region. Regional climate projections and seasonal weather forecasts currently operate at the mesoscale (>... 详细信息

关键词： Weather forecasting

modeling and environmental assessment of structural solutions for a single-family home 30

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Modeling and environmental assessment of structural solution...

30th European modeling and simulation Symposium, EMSS 2018

作者： Fraile-Garcia, E. Ferreiro-Cabello, J. Jimenez, Emilio Department of Mechanical Engineering ScoDIP Group Spain Department of Electrical Engineering Modeling and Simulation in Science and Engineering Group Spain

ISBN: (纸本)9788885741065

This article analyzes the impact of different structural solutions for single-family homes on the environment. following a Life Cycle Analysis (LCA) methodology for different construction elements in its early stages, the product and construction phase. We have divided the construction stage into transportation and installation, according to UNE-EN 115804: 2012. The analysis was carried out using two indicators of environmental impact, the energy incorporated in MJ and the equivalent CO2 emissions. For the case study, a single-family detached house has been proposed. The study is focused on three representative items: foundation, structure and floors. Two cases have been made combining different construction elements. As a modeling tool, CYPECAD and CYPE 3D have been used together with databases that provide unit costs and environmental indicators for materials. A reflection is made on two models with structural alternatives, justifying the need to delve into multicriteria methods as an aid to decision making. © Institute of Information science. All rights reserved.

关键词： Environmental impact

Best practices for machine learning in antibody discovery and development

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arXiv 2023年

作者： Wossnig, Leonard Furtmann, Norbert Buchanan, Andrew Kumar, Sandeep Greiff, Victor LabGenius Ltd. The Biscuit Factory 100 Drummond Road London LondonSE16 4DG United Kingdom Department of Computer Science University College London 66-72 Gower St LondonWC1E 6EA United Kingdom R&D Large Molecules Research Platform Sanofi Deutschland GmbH Industriepark Höchst Frankfurt am Main Germany Biologics Engineering R&D AstraZeneca CambridgeCB2 0AA United Kingdom Computational Protein Design and Modeling Group Computational Science Moderna Therapeutics 200 Technology Square CambridgeMA02139 United States Department of Immunology Oslo University Hospital University of Oslo Oslo Norway

Over the past 40 years, the discovery and development of therapeutic antibodies to treat disease has become common practice. However, as therapeutic antibody constructs are becoming more sophisticated (e.g., multi-specifics), conventional approaches to optimisation are increasingly inefficient. Machine learning (ML) promises to open up an in silico route to antibody discovery and help accelerate the development of drug products using a reduced number of experiments and hence cost. Over the past few years, we have observed rapid developments in the field of ML-guided antibody discovery and development (D&D). However, many of the results are difficult to compare or hard to assess for utility by other experts in the field due to the high diversity in the datasets and evaluation techniques and metrics that are across industry and academia. This limitation of the literature curtails the broad adoption of ML across the industry and slows down overall progress in the field, highlighting the need to develop standards and guidelines that may help improve the reproducibility of ML models across different research groups. To address these challenges, we set out in this perspective to critically review current practices, explain common pitfalls, and clearly define a set of method development and evaluation guidelines that can be applied to different types of ML-based techniques for therapeutic antibody D&D. Specifically, we address in an end-to-end analysis, challenges associated with all aspects of the ML process and recommend a set of best practices for each stage. © 2023, CC BY-NC-ND.

关键词： Antibodies

Mechanism for reconfigurable logic in disordered dopant networks

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Research Square

Research Square 2021年

作者： Tertilt, Henri Bakker, Jesse Becker, Marlon de Wilde, Bram Klanberg, Indrek Geurts, Bernard J. van der Wiel, Wilfred G. Heuer, Andreas Bobbert, Peter A. Institut für physikalische Chemie Westfälische Wilhelms-Universität Münster Münster Germany University of Twente Enschede Netherlands Multiscale Modeling and Simulation Group Faculty of Electrical Engineering Mathematics and Computer Science Center for Brain-Inspired Nano Systems University of Twente Enschede Netherlands Eindhoven University of Technology Eindhoven5600 MB Netherlands Fachbereich Physik Westfälische Wilhelms-Universität Münster Münster Germany Molecular Materials and Nanosystems Group Center for Computational Energy Research Eindhoven University of Technology Eindhoven Netherlands

We present an atomic-scale mechanism based on variable-range hopping of interacting charges enabling reconfigurable logic and nonlinear classification tasks in dopant network processing units in silicon. Kinetic Monte Carlo simulations of the hopping process show temperature-dependent current-voltage characteristics, artificial evolution of basic Boolean logic gates, and fitness-dependent gate abundances in striking agreement with experiment. The simulations provide unique insights in the local electrostatic potential and current flow in the dopant network, showing subtle changes induced by control voltages that set the conditions for the logic operation. These insights will be crucial in the systematic further development of this burgeoning technology for unconventional computing. The establishment of the principles underlying the logic functionality of these devices encourages the exploration and utilization of the same principles in other materials and device geometries. © 2021, CC BY.

关键词： Monte Carlo methods

Placental Vessel Segmentation and Registration in Fetoscopy: Literature Review and MICCAI FetReg2021 Challenge Findings

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arXiv 2022年

作者： Bano, Sophia Casella, Alessandro Vasconcelos, Francisco Qayyum, Abdul Benzinou, Abdesslam Mazher, Moona Meriaudeau, Fabrice Lena, Chiara Cintorrino, Ilaria Anita De Paolis, Gaia Romana Biagioli, Jessica Grechishnikova, Daria Jiao, Jing Bai, Bizhe Qiao, Yanyan Bhattarai, Binod Gaire, Rebati Raman Subedi, Ronast Vazquez, Eduard Plotka, Szymon Lisowska, Aneta Sitek, Arkadiusz Attilakos, George Wimalasundera, Ruwan David, Anna L. Paladini, Dario Deprest, Jan De Momi, Elena Mattos, Leonardo S. Moccia, Sara Stoyanov, Danail Department of Computer Science University College London United Kingdom Department of Advanced Robotics Istituto Italiano di Tecnologia Italy Department of Electronics Information and Bioengineering Politecnico di Milano Italy The BioRobotics Institute Department of Excellence in Robotics and AI Scuola Superiore Sant'Anna Italy Fetal Medicine Unit Elizabeth Garrett Anderson Wing University College London Hospital United Kingdom EGA Institute for Women's Health Faculty of Population Health Sciences University College London United Kingdom Department of Development and Regeneration University Hospital Leuven Belgium Department of Fetal and Perinatal Medicine Istituto Giannina Gaslini Italy ENIB UMR CNRS 6285 LabSTICC 29238 France Department of Computer Engineering and Mathematics University Rovira i Virgili Spain ImViA Laboratory University of Bourgogne Franche-Comté France Physics Department Lomonosov Moscow State University Russia Fudan University China Medical Computer Vision and Robotics Group Department of Mathematical and Computational Sciences University of Toronto Canada Co. Ltd China NepAL Applied Mathematics and Informatics Institute for Research Nepal Redev Technology United Kingdom Sano Center for Computational Medicine Poland Quantitative Healthcare Analysis Group Informatics Institute University of Amsterdam Amsterdam Netherlands Center for Advanced Medical Computing and Simulation Massachusetts General Hospital Harvard Medical School BostonMA United States

Fetoscopy laser photocoagulation is a widely adopted procedure for treating Twin-to-Twin Transfusion Syndrome (TTTS). The procedure involves photocoagulation pathological anastomoses to restore a physiological blood exchange among twins. The procedure is particularly challenging, from the surgeon's side, due to the limited field of view, poor manoeuvrability of the fetoscope, poor visibility due to amniotic fluid turbidity, and variability in illumination. These challenges may lead to increased surgery time and incomplete ablation of pathological anastomoses, resulting in persistent TTTS. computer-assisted intervention (CAI) can provide TTTS surgeons with decision support and context awareness by identifying key structures in the scene and expanding the fetoscopic field of view through video mosaicking. Research in this domain has been hampered by the lack of high-quality data to design, develop and test CAI algorithms. Through the Fetoscopic Placental Vessel Segmentation and Registration (FetReg2021) challenge, which was organized as part of the MICCAI2021 Endoscopic Vision (EndoVis) challenge, we released the first large-scale multi-center TTTS dataset for the development of generalized and robust semantic segmentation and video mosaicking algorithms with a focus on creating drift-free mosaics from long duration fetoscopy videos. For this challenge, we released a dataset of 2060 images, pixel-annotated for vessels, tool, fetus and background classes, from 18 in-vivo TTTS fetoscopy procedures and 18 short video clips of an average length of 411 frames for developing placental scene segmentation and frame registration for mosaicking techniques. Seven teams participated in this challenge and their model performance was assessed on an unseen test dataset of 658 pixel-annotated images from 6 fetoscopic procedures and 6 short clips. The challenge provided an opportunity for creating generalized solutions for fetoscopic scene understanding and mosaicking. In this paper,

关键词： Pixels

Dataset search in biodiversity research: Do metadata in data repositories reflect scholarly information needs?

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arXiv 2020年

作者： Löffler, Felicitas Wesp, Valentin König-Ries, Birgitta Klan, Friederike Heinz-Nixdorf Chair for Distributed Information Systems Department of Mathematics and Computer Science Friedrich Schiller University Jena Jena Germany Michael-Stifel-Center for Data-Driven and Simulation Science Jena Germany Halle-Jena-Leipzig Germany Citizen Science Group DLR-Institute of Data Science German Aerospace Center Jena Germany

The increasing amount of publicly available research data provides the opportunity to link and integrate data in order to create and prove novel hypotheses, to repeat experiments or to compare recent data to data collected at a different time or place. However, recent studies have shown that retrieving relevant data for data reuse is a time-consuming task in daily research practice. In this study, we explore what hampers dataset retrieval in biodiversity research, a field that produces a large amount of heterogeneous data. We analyze the primary source in dataset search - metadata - and determine if they reflect scholarly search interests. We examine if metadata standards provide elements corresponding to search interests, we inspect if selected data repositories use metadata standards representing scholarly interests, and we determine how many fields of the metadata standards used are filled. To determine search interests in biodiversity research, we gathered 169 questions that researchers aimed to answer with the help of retrieved data, identified biological entities and grouped them into 13 categories. The categories were evaluated with nine biodiversity scholars who assigned one of the types to pre-labeled biological entities in the questions. Our findings indicate that environments, materials and chemicals, species, biological and chemical processes, locations, data parameters and data types are important search interests in biodiversity research. The comparison with existing metadata standards shows that domain-specific standards cover search interests quite well, whereas general standards do not explicitly contain elements that reflect search interests. We inspect metadata from five large data repositories. Our results confirm that metadata currently poorly reflect search interests in biodiversity research. From these findings, we derive recommendations for researchers and data repositories how to bridge the gap between search interest and metadata provided.

关键词： Semantic Web

Conducting systematic, partly automated simulation studies – Unde Venis et Quo Vadis

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AIP Conference Proceedings 2020年第1期2293卷

作者： Pia Wilsdorf Fiete Haack Kai Budde Andreas Ruscheinski Adelinde M. Uhrmacher Modeling and Simulation Group Institute for Visual and Analytic Computing Department of Computer Science and Electrical Engineering University of Rostock D-18055 Rostock Germany

simulation studies are intricate processes in which model building, model refinement, and a wide variety of simulation experiments are typically closely intertwined to achieve the objective of the simulation study. To (semi-)automatically support this process, the central artifacts of a simulation study, such as simulation models and simulation experiments, need to be made explicit and accessible. Furthermore, the relations between the artifacts as well as their context (e.g., the objectives, data sources, and requirements) have to be made explicit in an unambiguous manner. If this information is enriched by knowledge about modeling and simulation approaches or specific application domains, interpretation and reuse of the various (intermediate) artifacts and activities are facilitated even more. The resulting information can then be exploited to assist modelers in selecting and conducting the subsequent simulation experiments, which we demonstrate using a cell biological simulation study.

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The concept of augmented reality application for putting alignment in golf 5

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The concept of augmented reality application for putting ali...

5th International Conference of the Virtual and Augmented Reality in Education, VARE 2019

作者： Ginters, Egils Burkhardt, Dirk Nazemi, Kawa Merkuryev, Yuri Sociotechnical Systems Engineering Group Department of Modelling and Simulation Faculty of Computer Science and Information Technology Riga Technical University 2 Daugavgrivas Street RigaLV-1048 Latvia Sociotechnical Systems OU Sakala 7-2 Street Tallinn10141 Estonia Human-Computer Interaction and Visual Analytics Research Group Darmstadt University of Applied Sciences Darmstadt Germany

ISBN: (纸本)9788885741423

Virtual and augmented reality (VR / AR) applications have successfully overcome the critical part of the Gartner curve. Investments are made and new products entering the economy. However, a very small percentage of society have also heard about AR glasses, mainly linking these with potential identity threats and personal data breaches. The authors dealt with the design of application of AR to improve golf skills by improving the putting technique. The above solution is complicated by requiring complex object recognition, tracking and advanced AR software designing. © 5th International Conference of the Virtual and Augmented Reality in Education, VARE 2019. All rights reserved.

关键词： Augmented reality