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917 results for “Theorie”
Discrete and continuum simulations of bedload transport with kinetic theory of granular flow
<p>This depository contains the simulation results used in the publication Chassagne, R., Chauchat J. & Cyrille B. (2023). A frictional-collisional model for bedload transport based on kinetic theory of granular flows: discrete and continuum approaches.</p> <p>It contains DEM results as well as the results of the continuum model. The results are written in text files containing headers with name and units of the variables.</p>
[SZESLR] Semi-automated Systematic Literature Review (SLR) Design and P-graph (Process Graph Theory) SLR Database
<p>(c) Széchenyi István University and Artificial Intelligence National Laboratory (MILAB)</p> <p>A proposed semi-automated Systematic Literature Review (SLR) design has been deployed to conduct an exhaustive literature review on contributions concerning applications of the P-graph framework as a case study. The P-graph framework (<a href="https://p-graph.org/">https://p-graph.org</a>) was initially conceived for solving problems related to the synthesis of chemical processes; in particular, the framework has been useful for developing sustainable and resilient systems.</p> <p>The current contribution includes the P-graph SLR database itself, and additionally, the Python scripts used to generate such results. The case study has been selected in view of the authors’ familiarity with the P-graph framework, and because they maintain a manually-collected database of works on the subject. The contributions concerning the framework are easily distinguishable from others involving similar methodologies. It was observed that the implementation of the proposed SLR design extended prior review papers on the P-graph framework and provided additional information on authors and institutions devoted to research on this subject.</p> <p>Generally, it is expected that the dataset will assist researchers, scholars, and practitioners concerned with industrial sustainability in streamlining their literature reviews, thus accelerating the acquisition of pertinent publications that could advance and enrich their own research works on such a subject. Moreover, it is expected that, with proper adaptation, the proposed semi-automated SLR design can be applied to conduct literature reviews in other scientific fields whose results can be validated against existing reviews when available.</p> <p>The normalized P-graph database hereby presented thus can be used as a source of validated information for researchers. The P-graph database was uploaded in various file formats that support database management software (e.g. Zotero .RIS) as well as an "EasyHandle" MS Office (.XLSX) file.</p>
Applicability and limiations of Cluster Perturbation Theory for Hubbard models
<p>These are the Cluster Greensfunctions that were used in the paper "Applicability and limiations of Cluster<br> Perturbation Theory for Hubbard models" published as part of the special edition “S.I.: Non-Equilibrium Quantum<br> Physics, Many Body Systems, and Foundations of Quantum Mechanics” in the European Journal of Phyiscs in 2023.<br> The Greensfunctions were generated via a Chebyshev expansion and are currently in a real space representation.<br> You may use python and import them via numpy as follows:</p> <p>```console<br> import numpy as np</p> <p>MC = <number_of_sites> # Here you have to add the number of cluster sites (e.g. 16 for a 4x4 cluster)</p> <p>greensfunctions = np.genfromtxt("<file_name>")<br> greensfunctions = greensfunctions.reshape(greensfunctions.shape[0], MC, MC)<br> ```</p> <p>This way you obtain a tensor where the first dimension corresponds to the frequency and the other two<br> to the real space indices.</p> <p>For further questions please contact the corresponding author Nicklas Enenkel via E-mail<br> (nicklas.enenkel@quantumsimulations.de)</p>
GPR surrogate model dataset for remnant black hole properties using perturbation theory and NR
<p>This is the data-set used in <strong><code>BHPTNR_Remnant</code></strong> which is an easy-to-use python package to efficiently predict the remnant mass, remnant spin, peak luminosity and the final kick imparted on the remnant black hole directly from the gravitational radiation using GPR fits. These fits have been built on the remnant data calculated from numerical relativity informed black hole perturbation theory based waveforms.</p>
Requirements Quality Theory: State-of-the-Art
<p>This repository contains the replication package for evaluating state-of-the-art requirements quality research. Grounded in a harmonized theory of activity-based requirements quality, we assessed 57 primary studies from the research domain of requirements quality to determine which theory elements are neglected.</p>
Dataset: Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures
<p>This dataset collects the data (outputs, coordinate files) for the calculations presented in the manuscript "Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled<br> Cluster Theory for GPU-accelerated Computer Architectures".</p>
Input files for the MD simulations and free energy calculations for the article "Water Dissolved in a Variety of Polymers Studied by Molecular Dynamics Simulation and a Theory of Solutions"
<p>Article:<em> </em><a href="https://pubs.acs.org/doi/10.1021/acs.jpcb.1c04818">J. Phys. Chem. B. 125, 9357–9371 (2021) [DOI: 10.1021/acs.jpcb.1c04818]</a></p> <p>The structures of the homopolymers and copolymers simulated are shown in Figures 1 and S1 and Tables 2 and 3. All-atom MD simulation was carried out using GROMACS, and this repository provides the input files with the GAFF/RESP force and initial coordinate files. The free energy of water dissolution was obtained with <a href="https://sourceforge.net/projects/ermod/">ERmod</a>, and the input files for the free-energy calculations are also contained. See the README files for details.</p>
Theory-guided development of homogeneous catalysts for the reduction of CO2 to formate, formaldehyde, and methanol derivatives
<p>The stepwise catalytic reduction of carbon dioxide (CO<sub>2</sub>) to formic acid, formaldehyde, and methanol opens non-fossil pathways to important platform chemicals. The present article aims at identifying molecular control parameters to steer the selectivity to the three distinct reduction levels using organometallic catalysts of earth-abundant first-row metals. A linear scaling relationship was developed to map the intrinsic reactivity of 3d transition metal pincer complexes to their activity and selectivity in CO<sub>2</sub> hydrosilylation. The hydride affinity of the catalysts was used as a descriptor to predict activity/selectivity trends in a composite volcano picture, and the outstanding properties of cobalt complexes bearing bis(phosphino)triazine PNP-type pincer ligands to reach the three reduction levels selectively under different reaction conditions could thus be rationalized. The implications of the composite volcano picture were successfully experimentally validated with selected catalysts, and the challenging intermediate level of formaldehyde could be accessed in over 80% yield with the cobalt complex <strong>6</strong>. The results underpin the potential of tandem computational-experimental approaches to propel catalyst design for CO<sub>2</sub>-based chemical transformations.</p>
Predicting the Relative Static Permittivity: a Group Contribution Method Based on Perturbation Theory
<p>Permittivity-over-temperature diagram for the publication "Predicting the Relative Static Permittivity: a Group Contribution Method Based on Perturbation Theory" published under DOI 10.1021/acs.jced.3c00323 in the Journal of Chemical and Engineering Data.</p>
Study on the supercooling characteristics of freezing soil based on nucleation theory
<p>Abstract</p> <p>The clarification of freezing in a soil-water system is critical for assessing the formation of a freezing zone and liquid water flow. The supercooling phenomenon of soil pore solutions has been found during the freezing process, but the mechanism remains poorly understood. In this study, we propose a free energy function of soil-water systems based on the Classical Nucleation Theory (CNT). The analytical solution of the critical nucleation problem of saline soil-water system is obtained by combining the initial freezing temperature model and Pitzer activity coefficients model in electrolyte solutions. Then, the freezing-thawing experiments of saline soil with various salt contents were conducted for verifying the analytical solution. The derived boundary nucleation rate is the quantitative solution of the critical condition for the supercooling. The findings suggested that the theory results agreed well with the experiment results. For the salt-free soil-water system, the critical maximum radius of supercooling was 7.15 nm. We compared eight classical ice-water interfacial tension models, and the “Reinhardt & Doye” and “DeMott & Rogers” models showed excellent performance when using the new free energy theoretical framework to predict the crystallization nucleation rate of soil-water systems. A positive correlation between the boundary nucleation rate and soil-water potential is detected. According to the influencing factors, the boundary nucleation rate of soil-water system can be divided into three zones: salt nature control zone (R>100μm), salt-pore mixed control zone (100μm>R>100nm), and pore size control zone (R<100nm).</p> <p>Plain Language Summary</p> <p>Unfrozen water refers to the soil moisture that still exists in the form of liquid water in the soil at negative temperatures, which is critical for determining the material properties of frozen soil. The phenomenon of soil water not being able to freeze as soon as the temperature falls below the freezing temperature is referred to as “supercooling”. However, the critical condition of supercooling is still unclear. In this paper, we developed a nucleation model that can be applied to saline soils based on the thermodynamic approach. Subsequently, the critical conditions were verified by freezing-thawing tests of soil samples with different salt contents. We further optimized the model of this paper by selecting the best model for the intermediate variables. Quantitative relationships between the initiation condition of supercooling and soil properties were established. We also delineated pore size intervals for distinguishing differences in supercooling properties at different pore sizes. The proposed theoretical framework is developed from Classical Nucleation Theory, which may provide a theoretical reference for revealing the freezing-thawing mechanism of soil-water systems.</p>
Dataset: Frequency-Dependent Quadratic Response Properties and Two-photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory
<p>This dataset comprises outputs and post-processing results related to the paper "Frequency-Dependent Quadratic Response Properties and Two-photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory", by Xiang Yuan, Loic Halbert, Lucas Visscher and Andre Severo Pereira Gomes.</p>
Age-specific effects of deletions: Implications for ageing theories
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Coevolutionary theory of hosts and parasites
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Functional traits and metacommunity theory reveal that habitat filtering and competition maintain bird diversity in a human shared landscape
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Evaluating the usefulness of Protection Motivation Theory for predicting climate change mitigation behavioral intentions among a US sample of climate change deniers and acknowledgers
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How nitrogen and phosphorus supply to nutrient-limited autotroph communities affects herbivore growth: testing stoichiometric and co-limitation theory across trophic levels
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Data from: Using large-scale tropical dry forest restoration to test successional theory
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An information theory framework for movement path segmentation and analysis
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Data from: warming and top-down control of stage-structured prey: linking theory to patterns in natural systems
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Data from: Biot-Savart law in the geometrical theory of dislocations
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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.