Defect modeling in semiconductors: the role of first principles simulations and machine learning by Md Habibur Rahman, Arun Mannodi-Kanakkithodi

“…DFT has been instrumental in accurately calculating defect formation energies, charge transition levels, and other defect-related properties such as carrier recombination rates and lifetimes, and ion migration barriers. …”
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Influence of aluminium distribution on the diffusion mechanisms and pairing of [Cu(NH3)2]+ complexes in Cu-CHA by Joachim D. Bjerregaard, Martin Votsmeier, Henrik Grönbeck

“…Performing unbiased and constrained molecular dynamics simulations, we obtain unique information inaccessible to first-principle calculations and experiments. The free energy barrier for $${[{{{\rm{Cu}}}}{({{{{\rm{NH}}}}}_{3})}_{2}]}^{+}$$ [ Cu ( NH 3 ) 2 ] + diffusion between CHA-cages depends sensitively on both the local and distant Al-distribution. …”
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A Predictive Model of Mining Collapse Extent and Its Application by Jia Nan, Cheng Liu, Yi Liu

“…The slipping line angle increases along with uniform force Q and is inversely proportional to the bending stiffness. Meanwhile, the calculation formula for the maximum subsidence of ore body was deduced. (2) Numerical results can be used to determine the basic form of the collapse area, and a “U-shaped” collapse area formed when a plastic area passed completely through, resulting in the overall destruction. (3) The grouting reinforcement program includes “determining the instability region ⟶ roadway temporary support ⟶ improve the water environment and surrounding rock bearing capacity ⟶ mining planning” which were determined on the basis of prediction. (4) The hierarchical structure of the rock body and filling were improved combined with the Delphi method, and the grouting effect evaluation model was constructed and verified using the improved FD-AHP method; the evaluation value indicating that the grouting reinforcement improved the bearing capacity of ore body and filling body in collapse area. …”
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Model analysis of a simple aquatic ecosystems with sublethal toxic effects by B. W. Kooi, D. Bontje, M. Liebig

“…A numerical continuation technique to calculate the boundaries of these regions will be given.…”
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Multiobjective Optimization Design and Performance Prediction of Centrifugal Pump Based on Orthogonal Test by Yuqin Wang, Xinwang Huo

“…The weight of each test factor on the optimization index was calculated by weight matrix, and a set of optimal schemes was obtained. …”
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Awareness of anaphylaxis among public in Al-Ahsa City of Saudi Arabia: A cross-sectional study. by Ahmed Alanazy, Raja Saad Boodai, Badiah Ibrahim Alhulaybi, Amenah Ibrahim Alraihan, Raghad Ahmed Almulhim, Bainah Fahad Almulhim, Suchithra K Rajappan, Abdullah Alruwaili, Ahmad Alanazi

“…Descriptive statistics were calculated, and associations were tested. We analyzed the data using SPSS software.…”
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The Impacts of Blue Stain Degradation on the Industrial Processing Properties of logs by Osman Komut, Atakan Öztürk

“…In this study, the size of the blue stain degradation was evaluated by calculating the total volume of the log. On the other hand, comparisons regarding blue stain degradation have been carried out between the managements that conduct productions intended for the construction and woodworking sectors. …”
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Demographic and clinical characteristics and effectiveness of treatment of patients with combined ocular pathologies by vitrectomy due to retinal detachment by G.M. Ismailov

“…The collected data were grouped by variants of features, the specific weight of each group and subgroup in the aggregate was calculated. The obtained data showed that in 197 (34.9±2.2%) patients with retinal detachment against the background of combined pathologies who underwent vitrectomy, the gender difference was not significant. …”
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Can the monocyte/HDL ratio predict ear effusion in adenoid vegetation patients? by Elif Kaya Çelik, Fatih Öner

“…Monocyte counts, HDL-C levels, and MHR values were calculated for both groups. Results The mean age of Group 1 was 6.95 ± 2.77 years, while Group 2 had a mean age of 6.61 ± 2.98 years. …”
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Prevalence of Cardiovascular Disease Risk Factors in the Women Population Covered by Health Centers in Ardabil by Leli Avesta, Sina Rasoolzadeh, Mahdi Naeim, Aziz Kamran

“…In the first stage, health centers in Ardabil were divided into five geographical areas, and the population covered by each of the five areas was calculated. In the second stage, the number of samples was allocated as a quota in the regions, and in the third stage, in proportion to the population covered by each center in Ardabil, the samples were selected. …”
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Anomaly Detection for Time Series with Difference Rate Sample Entropy and Generative Adversarial Networks by Keke Gao, Wenbin Feng, Xia Zhao, Chongchong Yu, Weijun Su, Yuqing Niu, Lu Han

“…Because the difference rate entropy feature of abnormal data was much larger than that of normal mode, this paper improved the calculation method of the abnormal score by giving different weights to the detection points to enhance the detection rate. …”
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Estimating the Climate-Controlled Soil Parameters and the Distorted Mound Shape for Analysis of Stiffened Rafts on Expansive Soils by Mohamed H. Abu-Ali, Basuony El-Garhy, Ahmed Boraey, Wael S. Al-Rashed, Hassan Abdel-Daiem

“…The proposed method is explained through its application to calculate the climate-controlled parameters for expansive soils in different locations throughout Saudi Arabia. …”
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Research on IoT security situation awareness method based on evidence theory by Jian LI, Tinglu DONG, Jie LI

“…The security problem of IoT became more and more serious with its rapid development.Considering that the current IoT security situation awareness system lacks generality and excessively relies on expert knowledge, a IoT security situation awareness method based on improved D-S evidence theory was proposed in this paper.Fuzzy Gaussian membership function was used to calculate the vulnerability information membership matrix, which was normalized as evidence distribution matrix.The improved Topsis method was used to measure the evidence credibility.In order to fully restrain the credibility of conflicting evidence and improve the credibility of mutually supporting evidence, local credibility between two evidence was aggregated and the expected positive and negative solution vectors were improved according to the situation assessment scenario.And the weighted average method was used for vulnerability information fusion, to obtain the result of situational assessment.The result of situational awareness was fused with the time discount and high-risk vulnerability information discount evidence theory.At the same time, the IoT vulnerability information at different moments was considered comprehensively, the evidence was adaptively and dynamically weighted with the ratio information of high-risk vulnerability.The experimental results show that in the fusion of different numbers of evidence bodies and four common conflicting evidence, the improved Topsis method has higher fusion probability on credible proposition.In the aspect of situation assessment, the risk degree of current system is accurately assessed.And in the aspect of situational awareness, this discount evidence theory can predict the probability of high risk and critical risk, which is more effective than the traditional D-S evidence theory.According to this theory, a IoT security situational awareness method process was proposed, which would be used to guide engineering practice.In the future, the relationship between vulnerabilities can be considered and richer information between vulnerabilities can be extracted for vulnerability exploiting, so that the result of situation assessment is more accurate and reasonable.On the other hand, for situational awareness, game theory can be adopted in the process of dynamic game between the attacker and defender.…”
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Machine learning for classifying chronic kidney disease and predicting creatinine levels using at-home measurements by Brady Metherall, Anna K. Berryman, Georgia S. Brennan

“…Using 10-fold cross-validation, we calculate metrics such as accuracy, true positive rate (TPR), true negative rate (TNR), and mean squared error. …”
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Current Trends in the Development of Reporting in the Sphere of Investments in Human Capital by Maryna Resler, Jurij Renkas, Ivan Rusyn

“…By developing a separate calculation methodology based on traditional reports on added value, it is proposed to create one’s own alternative human capital accounting system. …”
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Dynamic Spatiotemporal Causality Analysis for Network Traffic Flow Based on Transfer Entropy and Sliding Window Approach by Senyan Yang, Lianju Ning, Xilong Cai, Mingyu Liu

“…A combination of Gaussian kernel density estimation and sliding window approach is proposed to calculate the transfer entropy and construct dynamic spatiotemporal causality graphs based on the causality significance test. …”
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An arbitrary segmentation method for loss allocation in power grids with distributed generation by Wenqiang Tao, Hongkun Chen, Lei Chen, Shengbin Chen

“…Initially, a theoretical approach for calculating network loss improvement in power grids with distributed generations is proposed, utilizing bus voltage equations and the PQ-PV subnetwork disassembly method to mitigate the impact of bidirectional power flow problem. …”
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Improved dielectric performance of graphene oxide reinforced plasticized starch. by Eashika Mahmud, Shafiqul I Mollik, Muhammad Rakibul Islam

“…From the complex impedance study, the changes in various impedances with low to high-frequency ranges have been calculated and explained in the equivalent circuit diagram. …”
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The global health and economic burden of chikungunya from 2011 to 2020: a model-driven analysis on the impact of an emerging vector-borne disease by Adrianne Marije de Roo, Gerard Timmy Vondeling, Martijn Boer, Kristy Murray, Maarten Jacobus Postma

“…This study aims to provide a comprehensive overview of the chikungunya burden worldwide.Methods We analysed the global burden of chikungunya between 2011 and 2020 and calculated disability-adjusted life years (DALYs) and direct and indirect costs using a data-driven simulation model. …”
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Projection and prediction of the annual and seasonal future reference evapotranspiration time scales in the West of Iran under RCP emission scenarios by Shadieh Heydari Tasheh Kaboud, Younes Khoshkhoo

“…The FAO-Penman-Montieth method was applied to calculating reference evapotranspiration and the CanESM2 general circulation model and SDSM downscaling method were used to simulating future climate conditions under the climatic scenarios. …”
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