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335 results for “Theoretical”
Theoretical and experimental data on supercritical water confined in hydrophobic metal organic frameworks.
<p>/* **********<br>/* This work is licensed under a Creative Commons Attribution 4.0 International License.<br>/* **********<br> <br>Open access to experimental and theroretical data generated by the project Electro-Intrusion (101017858, Horizon 2020, European Union, https://www.electro-intrusion.eu/en) along with the research to be used in intrusion-extrusion applications. Research pertaining to Task 2.1 (WP2). <br>Underlying data for the publication Merchiori, S. et al. Mild-Temperature Supercritical Water Confined in Hydrophobic Metal Organic Frameworks. The Journal of American Chemistry Society 2024, 146, 19, 13236. doi: <a title="DOI URL" href="https://doi.org/10.1021/jacs.4c01226">https://doi.org/10.1021/jacs.4c01226</a></p> <p> Data related to Figures 1, 2, 3, 4 in the article and figure S13 and S18 ins the Supporting Information.<br> </p>
Theoretical Resolution of the Birch and Swinnerton-Dyer Conjecture: A Comprehensive Approach: Stability Approach and Numerical Investigation of Elliptic Curves
<p>Abstract</p> <p> </p> <p>This paper introduces a comprehensive theoretical analysis of the Birch-Swinnerton-Dyer Conjecture, a longstanding and profound challenge in modern number theory. Our approach is built upon a novel method of stable numerical integration and Fourier transformation, specifically tailored to analyze elliptic curves under extreme mathematical and computational conditions. The method developed aims to ensure the stability of numerical computations, even when dealing with highly complex parameters and challenging computational environments. By maintaining computational stability, this approach allows for precise analysis of elliptic curves, revealing deeper insights into their properties without compromising the accuracy of the results.</p> <p> </p> <p>The significance of this method lies in its ability to provide reliable convergence results, which are crucial for understanding the deeper mathematical structure of elliptic curves. These structures are intimately tied to the Birch-Swinnerton-Dyer Conjecture, making this work a potentially important contribution to the ongoing efforts to address this conjecture.</p> <p> </p> <p>f(x) = e^{-tx^2} \quad \sqrt{\infty} \int_{0}^{\infty} t dt \quad (\text{Stable numerical integration})</p> <p> </p> <p>F{g(t)} = \int_{-\infty}^{\infty} g(t)e^{-i\omega t} dt \quad (\text{Stability of Fourier transformation}) ]</p> <p> </p> <p>y^2 = x^3 + ax + b \quad (\text{Elliptic curve and its numerical stability})</p> <p> </p> <p>The results presented in this theoretical study provide a significant step forward in the analysis of elliptic curves and their relation to the Birch-Swinnerton-Dyer Conjecture. While the analysis offers substantial progress, the findings remain theoretical and are subject to further review and validation by the broader mathematical community.</p> <p> </p> <p>In this paper, we will showcase the methods and frameworks used to achieve stable numerical results under extreme conditions, alongside a discussion of the potential implications for future research. These methods open new possibilities for tackling the Birch-Swinnerton-Dyer Conjecture and offer a foundation for further exploration into the deeper properties of elliptic curves. While detailed calculations and specific results are beyond the scope of this abstract, we present an overview of the approach taken and the rigorous mathematical tools employed. These include advanced techniques in numerical integration and Fourier analysis, both of which have been crucial in ensuring the accuracy and stability of the elliptic curve analysis.</p> <p> </p> <p>This theoretical work marks a significant contribution to the ongoing dialogue surrounding the Birch-Swinnerton-Dyer Conjecture. However, the results are preliminary, and further evaluation and peer review will be necessary to determine their full impact on the field. The proposed method offers a solid foundation for future investigations and potential advancements in the theory of elliptic curves.</p> <p> </p> <p> </p> <p>---</p> <p> </p> <p> </p>
Experimental and theoretical data to study intrusion pressure and contact angle for a lyophobic material, Cu2L
<p>/* **********<br>/* This work is licensed under a Creative Commons Attribution 4.0 International License.<br>/* **********<br> </p> <p>Open access to theoretical and experimental data generated by the project Electro-Intrusion (101017858, Horizon 2020, European Union). Research pertaining to Task 3.1 (WP3).<br>Underlying data for the publication Merchiori, S. et al. Counterintuitive Trend of Intrusion Pressure with Temperature in the Hydrophobic Cu2(tebpz) MOF. Small 2024, 20,2402173. https://doi.org/10.1002/smll.202402173. Data related to Figures 1, 2.</p>
Theoretical Design and Synthesis of Metal-Inorganic Frameworks Using Host Atom-Centered Building Blocks for Efficient Catalysis with Diverse Reactive Sites
<p><strong>ML_ABN</strong> is a necessary file for training machine learning potentials using VASP. It contains the structural details and energies of the training set. <strong>ML_FFN</strong> is the force field file obtained after training. <strong>Test_DataSet.zip</strong> contains the test set with 900 structures, and <strong>Test_DataSet_Energy.xlsx</strong> stores the energies of these structures after being evaluated by DFT.</p>
Theoretical analysis and simulations of two-dimensional Fourier transform spectroscopy performed on exciton-polaritons of a quantum-well microcavity system
<p>Dataset of the publication “Theoretical analysis and simulations of two-dimensional Fourier transform spectroscopy performed on exciton-polaritons of a quantum-well microcavity system“, H. Rose, J. Paul, J. K. Wahlstrand, A. Bristow, and T. Meier, Proceedings of the SPIE 11684, 1168414 (2021) ( <a href="https://doi.org/10.1117/12.2576696">https://doi.org/10.1117/12.2576696</a> ). The zip file includes the data on which the plots shown in figure 2 are based.</p>
Dataset for "A graph-theoretic approach for spatial filtering and its impact on mixed-type spatial pattern recognition in wafer bin maps"
<p>This is the dataset used in the paper, Ezzat, Liu, Hochbaum, and Ding, 2021, “A graph-theoretic approach for spatial filtering and its impact on mixed-type spatial pattern recognition in wafer bin maps,” <em>IEEE Transactions on Semiconductor Manufacturing</em>, Vol. 34, pp. 194-206.</p>
Code and data for: Nitrogen-induced hysteresis in grassland biodiversity: A theoretical test of litter-mediated mechanisms
<p>The global rise in anthropogenic reactive nitrogen (N) and the negative impacts of N deposition on terrestrial plant diversity are well-documented. The R* theory of resource competition predicts reversible decreases in plant diversity in response to N loading. However, empirical evidence for the reversibility of N-induced biodiversity loss is mixed. In a long-term N-enrichment experiment in Minnesota, a low-diversity state that emerged during N addition has persisted for decades after additions ceased. Hypothesized mechanisms preventing recovery of biodiversity include nutrient recycling, insufficient external seed supply, and litter inhibition of plant growth. Here we present an ODE model that unifies these mechanisms, produces bistability at intermediate N inputs, and qualitatively matches the observed hysteresis at Cedar Creek. Key features of the model, including native species' growth advantage in low-N conditions and limitation by litter accumulation, generalize from Cedar Creek to North American grasslands. Our results suggest that effective biodiversity restoration in these systems may require management beyond reducing N inputs, such as burning, grazing, haying, and seed additions. By coupling resource competition with an additional inter-specific inhibitory process, the model also illustrates a general mechanism for bistability and hysteresis that may occur in multiple ecosystem types. </p>
Theoretical prediction and shape-controlled synthesis of two-dimensional semiconductive Ni3TeO6
<p>Check the reference:</p> <p>Fernández-Catalá, J.; Kistanov, A., A.; Bai, Y.; Singh, H.; Cao, W. <em>npj 2D Mater. Appl.</em> <strong>2023</strong>, 7, 1, 48</p>
Datasets and R script to replicate the theoretical modeling from the article entitled Multiple hosts, multiple impacts: the role of vertebrate host diversity in shaping mosquito life history and pathogen transmission
<p>Datasets and R script to replicate the theoretical modeling from the article entitled "<strong> </strong>Multiple hosts, multiple impacts: the role of vertebrate host diversity in shaping mosquito life history and pathogen transmission" by Vantaux A., Moiroux N., Dabire K. R., Cohuet A., Lefevre T. 2023</p>
Supporting information for "Kinetics of CN(v=1) reactions with butadiene isomers at low temperature by cw-Cavity Ringdown in a pulsed Laval flow with theoretical modelling of rates and entrance channel branching
<p>This file contains the master equation inputs for all the reactions studied, as well as all the details on stationary points and VRC-TST fluxes necessary to reproduce the simulations. </p>
Genomically predicted theoretical protein mass database for mass spectrometry (GPMsDB) evaluation datasets
<p>These are datasets obtained for the evaluation of GPMsDB (genomically predicted protein mass database) and its toolkits (GPMsDB-tk/GPMsDB-dbtk). The following datasets are deposited.</p> <ul> <li>The genome sequences of the strains newly sequenced and added using GPMsDB-dbtk (genomes_added.zip)</li> <li>MALDI-TOF-MS peak lists obtained from reference bacterial and archaeal strains (MALDI_peaklists.zip)</li> <li>16S rRNA gene sequences of the faecal isolates (mice_isolates_16S_nanopore.zip)</li> <li>Metagenome-assembled genomes from mouse faeces (mice_MAGs.zip)</li> </ul>
Theoretical water binding energy distribution and snowline in protoplanetary disks
<p>Zip file containing all the structures and input obtained in our accepted article for publication in ApJ, 2023</p> <p>To easily handle all these structures an online interactive page is created: <a href="https://tinaccil.github.io/Jmol_BE_H2O_visualization/">https://tinaccil.github.io/Jmol_BE_H2O_visualization/</a></p>
The role of chloroplast movement in C4 photosynthesis: A theoretical analysis using a 3-D reaction-diffusion model for maize
<p>Chloroplast movement within mesophyll (M) cells in C<sub>4</sub> plants is hypothesized to enhance the CO<sub>2</sub> concentrating mechanism (CCM), but this is difficult to verify experimentally. A three-dimensional (3-D) leaf model can help analyze how chloroplast movement influences the operation of CCM. The first volumetric reaction-diffusion model of C<sub>4</sub> photosynthesis that incorporates: detailed 3-D leaf anatomy, light propagation, ATP and NADPH production and CO<sub>2</sub>, O<sub>2</sub> and bicarbonate concentration driven by diffusional and assimilation/emission processes, was developed and implemented for maize leaves to simulate various chloroplast movement scenarios within M cells: the movement of all M chloroplasts towards bundle-sheath (BS) cells (aggregative movement) and movement of only those of interveinal M cells towards BS cells (avoidance movement). Light absorbed by bundle-sheath (BS) chloroplasts relative to M chloroplasts increased in both cases. Avoidance movement decreased light absorption by M chloroplasts considerably. Consequently, total ATP and NADPH production and net photosynthesis rate increased for aggregative movement and decreased for avoidance movement case compared to the default case of no chloroplast movement at high light intensities. Leakiness increased in both chloroplast movement scenarios due to the imbalance in energy production and demand in M and BS cells. These results suggest the need to design strategies for coordinated increases in electron transport and Rubisco activities for an efficient CCM at very high light intensities.</p>
Acetylene Semi-Hydrogenation on Intermetallic NiIn Catalysts: Ni Ensemble and Acetylene Coverage Effects from a Theoretical Analysis
<p>The dataset contains:</p> <p>Structures of C2H2 hydrogenation and oligomerization reaction intermediates and products of low coverage model of Ni (111), Ni3In (111), NiIn (001), and Ni2In3 (110): C2H2, C2H3, C2H4, C2H5, C2H6, C4H5, C4H6, H. </p> <p>Structures of high coverage model of Ni (111), Ni3In (111), NiIn (001), and Ni2In3 (110). Including C2H2 and hydrogen co-adsorption structures of NiIn. </p> <p>Microkintic model input values of reaction constants for low coverage simulations of hydrogenation and oligomerization reactions. </p> <p>Microkintic model input values of reaction constants for high coverage simulations of hydrogenation and oligomerization reactions. </p> <p> </p> <p> </p>
Theoretical and numerical comparison of quantum- and classical embedding models for optical spectra
<p>This repository contains the files for the computational study on "Theoretical and numerical comparison of quantum- and classical embedding models for optical spectra".<br> The repository is organized into different folders as described below:</p> <p>====================================================================================================<br> 1_pna<br> This folder contains the configuration structures for p-nitroaniline extracted from the Molecular Dynamics (MD) simulations in *.xyz format that were used for any further calculations.<br> ====================================================================================================<br> 2_pftaa<br> This folder contains the configuration structures for pentameric formyl thiophene acetic acid extracted from the Molecular Dynamics (MD) simulations in *.xyz format that were used for any further calculations.<br> ====================================================================================================</p> <p><br> We acknowledge funding by the German Research Foundation (DFG) through the Emmy Noether Young Group Leader Programme (CK, project KO 5423/1-1), The Villum Foundation, Young Investigator Program (EDH, grant no. 29412), the Swedish Research Council (EDH, grant no. 2019-04205), and Independent Research Fund Denmark (EDH, grant no. 0252-00002B and grant no. 2064-00002B) for support.<br> </p>
Theoretical study of stability of halogen defective trihalide monolayers: cases of AlI3, AsI3 and IrBr3
<p>Please see ref:</p> <p>Lu, L.; Botella, R.; Cao, W. <em>Phys. Status Solidi B</em> <strong>2023</strong>, 2300001</p> <p>For more information about the dataset.</p>
Photovoice: definition, theoretical framework and steps
<p>In this video Aloe Cubero (URV), PhD Fellow at the Pedagogy Department, introduces photovoice methodology together with a guide for its implementation in classroom settings. Presentation elaborated by Aloe Cubero (URV) and Rocío Garrido (US) in the framework of the Project Mainstreaming Sexual and Gender-Related Violence sensibilities into university courses through Photovoice experiences (2020 INDOV00003).</p> <p>Project link: http://www.innovaciondocentegenero.eu/photovoice/</p>
Figure 18: Theoretical Prediction of Meropenem Resistance in Pseudomonas aeruginosa (2020-2030)
<p><strong>Figure 18: Theoretical Prediction of Meropenem Resistance in Pseudomonas aeruginosa (2020-2030) </strong></p>
Figure 8: Theoretical Prediction of Oxacillin Resistance in Staphylococcus Aureus 2020-2030
<p><strong>Figure 8: Theoretical Prediction of Oxacillin Resistance in Staphylococcus Aureus 2020-2030 </strong></p> <p> </p>
Figure 6: Theoretical Prediction of Ampicillin Resistance in Enterococcus faecium (2020-2030)
<p><strong>Figure 6: Theoretical Prediction of Ampicillin Resistance in Enterococcus faecium (2020-2030)</strong></p> <p> </p>
ScienceDex guides
Understand access before you commit
These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.