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Machine Learning‐Enhanced Prediction of Inorganic Semiconductor Bandgaps for Advancing Optoelectronic Technologies Adv. Theory Simul. (IF 3.3) Pub Date : 2024-05-08 Muhammad Husnain Zeb, Abdul Rehman, Mariyam Siddiqah, Qiaoliang Bao, Babar Shabbir, M. Z. Kabir
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Pressure‐Driven Intrinsic Quantum Confinement and Semiconducting‐to‐Metallic Transition in the Topological Flat Bands Kagome Nb3Cl8 Compounds Adv. Theory Simul. (IF 3.3) Pub Date : 2024-05-07 Ayoub Bouhmouche, Ilyass Rhrissi, Reda Moubah
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Point Defects in Hexagonal SiP Monolayer: A Systematic Investigation on the Electronic and Magnetic Properties Adv. Theory Simul. (IF 3.3) Pub Date : 2024-05-05 Chu Viet Ha, R Ponce‐Pérez, J. Guerrero‐Sanchez, D. M. Hoat
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Tunable Electronic Properties and Contact Performance of Type‐II HfS2${\rm HfS}_2$/MoS2${\rm MoS}_2$ Van der Waals Heterostructure Adv. Theory Simul. (IF 3.3) Pub Date : 2024-05-05 Son‐Tung Nguyen, Nguyen V. Hieu, Huy Le‐Quoc, Kien Nguyen‐Ba, Chuong V. Nguyen, Cuong Q. Nguyen
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Accurate Description of Coulombic Interactions in Organic Field‐Effect Transistors Enabled by Efficient 3D Poisson's Equation Solver with Mixed Boundary Conditions Adv. Theory Simul. (IF 3.3) Pub Date : 2024-05-01 Ying Han, Yubo Geng, Lijun Liu, Haoyuan Li
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Tailoring Electronic Properties of 6H‐SiC with Different Composition of Silicon by First‐Principles Calculations Adv. Theory Simul. (IF 3.3) Pub Date : 2024-04-30 Muhammad N. Sharif, Jingshu Yang, Xiaokun Zhang, Yehua Tang, Gui Yang, Ke‐Fan Wang
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Enhancing Solar Forecasting Accuracy with Sequential Deep Artificial Neural Network and Hybrid Random Forest and Gradient Boosting Models across Varied Terrains Adv. Theory Simul. (IF 3.3) Pub Date : 2024-04-30 Muhammad Farhan Hanif, Muhammad Umar Siddique, Jicang Si, Muhammad Sabir Naveed, Xiangtao Liu, Jianchun Mi
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Lateral Driver‐Automation Driver Authority Decision Considering Safety of the Intended Functionality Adv. Theory Simul. (IF 3.3) Pub Date : 2024-04-30 Huiran Wang, Qidong Wang, Wuwei Chen, Linfeng Zhao, Maofei Zhu, Dongkui Tan
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Thermodynamic Stability Prediction of Triple Transition‐Metal (Ti−Mo−V)3C2${\rm (Ti-Mo-V)}_3{\rm C}_2$ MXenes via Cluster Correlation‐Based Machine Learning Adv. Theory Simul. (IF 3.3) Pub Date : 2024-04-25 Chayanon Atthapak, Annop Ektarawong, Teerachote Pakornchote, Björn Alling, Thiti Bovornratanaraks
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R‐Vine Copulas for Data‐Driven Quantification of Descriptor Relationships in Porous Materials Adv. Theory Simul. (IF 3.3) Pub Date : 2024-04-22 Matthias Neumann, Phillip Gräfensteiner, Eduardo Machado Charry, Ulrich Hirn, André Hilger, Ingo Manke, Robert Schennach, Volker Schmidt, Karin Zojer
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Predictive Control Scheme for Fuel Cell Air Compressor Efficiency Enhancement with Surge- and Choke-Constrained Awareness Adv. Theory Simul. (IF 3.3) Pub Date : 2024-04-20 Wangcheng Ye, Shunbin Zhong, Ying Shen, Xuezhi Zhang, Ya-Xiong Wang
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An Ab Initio Investigation of Ultra-Low Thermal Conductivity in Organically Functionalized TaS2 Adv. Theory Simul. (IF 3.3) Pub Date : 2024-04-20 Francesco Siddi, Antonio Cappai, Luciano Colombo, Claudio Melis
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Fast Finite-Time Dynamic Surface Synchronization Control for Telerobotics System with Prescribed Performance Adv. Theory Simul. (IF 3.3) Pub Date : 2024-04-18 Hang Li, Wusheng Chou
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Crowd Evacuation Management with Optimal Time-Multiplexed Exit-Choice Recommendations through Simulation Optimization Adv. Theory Simul. (IF 3.3) Pub Date : 2024-04-16 Miguel A. Lopez-Carmona, Alvaro Paricio-Garcia
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Predicting Photodetector Responsivity through Machine Learning Adv. Theory Simul. (IF 3.3) Pub Date : 2024-04-16 Amir-Mohammad Arjmandi-Tash, Amir Mansourian, Fatemeh Rahnemaye Rahsepar, Yaser Abdi
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First-Principles Investigations on Effects of B-Site Substitution (B═Mn, Fe, and Co) on La-Based Perovskite Oxides As Bifunctional Electrocatalysts for Rechargeable Metal–Air Batteries Adv. Theory Simul. (IF 3.3) Pub Date : 2024-04-16 Siriwimol Somdee, Meena Rittiruam, Tinnakorn Saelee, Patcharaporn Khajondetchairit, Annop Ektarawong, Soorathep Kheawhom, Björn Alling, Piyasan Praserthdam, Supareak Praserthdam
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Modeling the Coupled Mass‐Heat Transport in Lennard–Jones‐Like Binary Mixtures by Approach‐to‐Equilibrium Molecular Dynamics (Adv. Theory Simul. 4/2024) Adv. Theory Simul. (IF 3.3) Pub Date : 2024-04-11 Antonio Cappai, Luciano Colombo, Claudio Melis
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Machine Learning Approach for Predicting the Hole Mobility of the Perovskite Solar Cells Adv. Theory Simul. (IF 3.3) Pub Date : 2024-04-09 Md Al Mamunur Rashid, Seul Lee, Kwang Ho Kim, Jaeoh Kim, Keunhong Jeong
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Building Models in Pairs for Cross‐Verification Using SDL and DEVS Adv. Theory Simul. (IF 3.3) Pub Date : 2024-04-08 Pau Fonseca I. Casas, Cristina Ruiz Martin
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Biomechanical Finite Element Simulation of Cochlear Implant Surgical Robot Drilling Through Direct Cochlear Access Adv. Theory Simul. (IF 3.3) Pub Date : 2024-04-08 Jie Yu, Yang Zhao, Hengjia Liu, Songbo Xue, Xiao Qin, Xu Tian, Hongjian Yu, Guodong Feng, Zhiqiang Gao
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A Hybrid Neural Network‐Based Improved PSO Algorithm for Gas Turbine Emissions Prediction Adv. Theory Simul. (IF 3.3) Pub Date : 2024-04-08 Samar Taha Yousif, Firas Basim Ismail, Ammar Al‐Bazi
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Improved Numerical Estimation Method for Surface Wave Attenuation on Metasurfaces Adv. Theory Simul. (IF 3.3) Pub Date : 2024-04-05 Kota Suzuki, Phuc Toan Dang, Haruki Homma, Ashif A. Fathnan, Sendy Phang, Hiroki Wakatsuchi
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Theoretically Insight into Co and S Pairs Dispersed on N‐Doped Graphene: Promising Bifunctional Electrocatalysts for Oxygen Reduction/Evolution Reactions Adv. Theory Simul. (IF 3.3) Pub Date : 2024-04-01 Ji Zhang, Aimin Yu, Dongsheng Li, Chenghua Sun
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The Role of Network Topology on Electro‐Thermal and Optical Characteristics of Transparent Thermal Heaters Based on Embedded Random Metallic Mesh Adv. Theory Simul. (IF 3.3) Pub Date : 2024-03-27 Dayuan Qiang, Dimitrios Charaklias, Robert Dorey, Iman Mohagheghian
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Mechanical Properties of Single and Polycrystalline Solids from Machine Learning Adv. Theory Simul. (IF 3.3) Pub Date : 2024-03-24 Faridun N. Jalolov, Evgeny V. Podryabinkin, Artem R. Oganov, Alexander V. Shapeev, Alexander G. Kvashnin
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Machine Learning Guided Strategies to Develop High Efficiency Indoor Perovskite Solar Cells Adv. Theory Simul. (IF 3.3) Pub Date : 2024-03-20 Snehangshu Mishra, Sangratna Baburao Gaikwad, Trilok Singh
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Data‐Driven Detection of Integrated Energy Theft Based on VMD‐MIC and Informer Adv. Theory Simul. (IF 3.3) Pub Date : 2024-03-15 Yang Liu, Lei Wang, Hongwei Liu, Pengchao Zhang, Qiaoyong Jiang
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A Lightweight YOLO Object Detection Algorithm Based on Bidirectional Multi‐Scale Feature Enhancement Adv. Theory Simul. (IF 3.3) Pub Date : 2024-03-12 Qunpo Liu, Jingwen Zhang, Zhuoran Zhang, Xuhui Bu, Naohiko Hanajima
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Development of an Operational Digital Twin of a Freight Car Braking System for Fault Diagnosis Adv. Theory Simul. (IF 3.3) Pub Date : 2024-03-09 Gabriel Davidyan, Jacob Bortman, Ron S. Kenett
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Line Edge Roughness Effects on the Thermoelectric Properties of Armchair Black Phosphorene Nanoribbons Adv. Theory Simul. (IF 3.3) Pub Date : 2024-03-09 Ebrahim Pishevar, Hossein Karamitaheri
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Sphractal: Estimating the Fractal Dimension of Surfaces Computed from Precise Atomic Coordinates via Box‐Counting Algorithm Adv. Theory Simul. (IF 3.3) Pub Date : 2024-03-09 Jonathan Yik Chang Ting, Andrew Thomas Agars Wood, Amanda Susan Barnard
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Image Processing Using High‐Index Dielectric Metasurfaces Based on Fano Resonance Adv. Theory Simul. (IF 3.3) Pub Date : 2024-03-08 Mohammad Nassiri, Mohammad Yazdi
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ANDClust: An Adaptive Neighborhood Distance-Based Clustering Algorithm to Cluster Varying Density and/or Neck-Typed Datasets Adv. Theory Simul. (IF 3.3) Pub Date : 2024-03-08 Ali Şenol
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Effect of Particle Factors on the Reflux and Blockage of a Deep‐Sea Six‐Stage Pump Based on CFD‐DEM (Adv. Theory Simul. 3/2024) Adv. Theory Simul. (IF 3.3) Pub Date : 2024-03-07 Qiong Hu, Jingyan Zhu, Liwen Deng, Jun Chen, Yangyang Wang
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Exploring the Feasibility of Monoclinic-ZrO2-Based Memristors as Artificial Olfactory Sensors: An Atomistic Simulation Approach Adv. Theory Simul. (IF 3.3) Pub Date : 2024-03-04 Rajneesh Chaurasiya, Kuan-Ting Chen, Li-Chung Shih, Ya-Chi Huang, Jen-Sue Chen
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Molybdenum Disulfide-based Lossy Mode Resonance Sensors: Uncovering Wider Dynamic Range and High Sensitivity Through Computational Approaches Adv. Theory Simul. (IF 3.3) Pub Date : 2024-03-04 Devi Taufiq Nurrohman, Nan-Fu Chiu
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Numerical Simulation of the Passive Radiative Cooling Fabric Based on Fiber‐Yarn‐Texture‐Doping Particle 3D Model Adv. Theory Simul. (IF 3.3) Pub Date : 2024-03-03 Tianye Niu, Hongyu Guo, Jianyong Yu, Xueli Wang
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Large‐Scale Numerical Simulation of the Solid Lubricant Behavior in the Leg Joints of Insects Adv. Theory Simul. (IF 3.3) Pub Date : 2024-03-03 Alexander E. Filippov, Konstantin Nadein, Stanislav N. Gorb, Alexander Kovalev
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Grinding Surface Roughness Measurement Combined with Simulation Data and Transfer Learning Adv. Theory Simul. (IF 3.3) Pub Date : 2024-03-03 Huaian Yi, Ziqiang Feng, Aihua Shu
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Study on Performance Optimization of Perovskite Solar Cells Based on MAPbI3 Adv. Theory Simul. (IF 3.3) Pub Date : 2024-03-02 Cang Liang, Zhiyuan Huang, Jie Su, Lei Shi, Suxia Liang, Yuan Dong
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Advancing Emergency Supplies Management: A Blockchain-Based Traceability System for Cold-Chain Medicine Logistics Adv. Theory Simul. (IF 3.3) Pub Date : 2024-02-29 Wang Zeng, Yuzhi Wang, Kaibo Liang, Jianlan Li, Xinyue Niu
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Bayesian Optimization with Experience for Fast Development of Monolithic Tandem Solar Cells: Simulation Case Study Adv. Theory Simul. (IF 3.3) Pub Date : 2024-02-29 Konstantin Tsoi, Selçuk Yerci
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Quantile Correlation‐Based Sufficient Variable Screening by Controlling False Discovery Rate Adv. Theory Simul. (IF 3.3) Pub Date : 2024-02-28 Han Qiu, Jiaqing Chen, Zihao Yuan
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Spin Coupling in the Initial Stages of the Zinc-Blende MnN Growth on the CrN (111) Surface Adv. Theory Simul. (IF 3.3) Pub Date : 2024-02-27 Juan Carlos Moreno-Hernández, Rodrigo Ponce-Pérez, Gregorio Hernández Cocoletzi, Noboru Takeuchi
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Intelligent Situation Awareness Based on the Fractal Dimension and Multidimensional Reconstruction Adv. Theory Simul. (IF 3.3) Pub Date : 2024-02-24 Peiyuan Wang, Zhan Yuan, Li Jia, Peibing Wang, Xin Guan
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Exploring Trans Effect Concept in Pt(II) Complexes through the Quantum Theory of Atoms in Molecules and Chemical Bond Overlap Model Perspectives Adv. Theory Simul. (IF 3.3) Pub Date : 2024-02-22 Carlos V. Santos‐Jr, Gabriela M. B. Da Silva, Roberta P. Dias, Renaldo T. Moura, Júlio C. S. Da Silva
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State of Charge Estimation for Lithium‑Ion Batteries Based on Extended Kalman Particle Filter and Orthogonal Optimized Battery Model Adv. Theory Simul. (IF 3.3) Pub Date : 2024-02-13 Shuaiwei Shi, Minshu Zhang, Mi Lu, Changfeng Wu, Xiang Cai
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Bearing Fault Diagnosis based on Convolution Neural Network with Logistic Chaotic Map Adv. Theory Simul. (IF 3.3) Pub Date : 2024-02-13 Fangfang Zhang, Luobing Chen, Yiyang Dai, Lei Kou, Peng Ji, Yuanhong Liu
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Predicting the Flow Behavior and Residence Time Distribution in Chemical Reactors: A Simplified and Fast Approach Using Smoothed Particle Hydrodynamics (Adv. Theory Simul. 2/2024) Adv. Theory Simul. (IF 3.3) Pub Date : 2024-02-12 Mohammad Asif, Carlos A. Grande
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Small Angle X-Ray Scattering Study for Investigating the 3D Packing Structure of Pt Catalysts on Gd-Doped CeO2 Supports for Fuel Cells (Adv. Theory Simul. 2/2024) Adv. Theory Simul. (IF 3.3) Pub Date : 2024-02-12 Kazuhiko Omote, Tomoyuki Iwata, Katsuyoshi Kakinuma
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Conformation Changes Associated with the Formation and Activation of Lysine Tyrosylquinone of LOXL2 Studied by Metadynamics Simulation Adv. Theory Simul. (IF 3.3) Pub Date : 2024-02-14 Yiwen Wang, Lirui Lin, Li-Yan Xu, En-Min Li, Geng Dong
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Investigating Chain-Like Core-Shell Ge Nanowires Coated with Carbon Nanotubes Through Atomic Simulations: Implication for Improving Binding and Mechanical Properties Adv. Theory Simul. (IF 3.3) Pub Date : 2024-02-07 Dandan Zhao, Yue Guan, Lin Zhang
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Exploring Spin Dynamics in Diatomic Co2 Catalysts on Graphyne for Enhanced Co Electroreduction Adv. Theory Simul. (IF 3.3) Pub Date : 2024-02-06 Shuang-Te Zhao, Wei Zhang, Xue-long Zhang, Cun-biao Lin, Wen-xian Chen, Gui-lin Zhuang
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Improved Performance of Lead-Free Perovskite Solar Cells Based on Multi-Absorber MASnI3/CsGeI3 Heterojunction by Device Simulation Adv. Theory Simul. (IF 3.3) Pub Date : 2024-02-04 Xiaokun Huang, Aijun Yang, Jiansheng Li, Linqin Jiang, Lingyan Lin, Yu Qiu
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Adjusting Electronic Properties of Janus SHfAZ2 (A═Si,Ge; Z═N, P, As) via Strain Engineering and an Electric Field Adv. Theory Simul. (IF 3.3) Pub Date : 2024-01-28 Zhen Gao, Yao He, Kai Xiong
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Design of a Dual-Band Waveform-Selective Metasurface Absorber Based on the Combination of Two Resonator Structures Loaded with Nonlinear Circuits Adv. Theory Simul. (IF 3.3) Pub Date : 2024-01-28 Yingjie Qian, Yongzhi Cheng, Hui Luo, Fu Chen, Ashif Aminulloh Fathnan, Hiroki Wakatsuchi
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Adaptive Output Feedback Control for Uncertain Nonlinear Systems with Unknown Modeling Errors Adv. Theory Simul. (IF 3.3) Pub Date : 2024-01-25 Jianping Cai, Gang Chen, Xiushan Wu, Qiuzhen Yan, Jianning Li
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Fracture Prediction of Hydrogel Using Machine Learning and Inhomogeneous Multiscale Network Adv. Theory Simul. (IF 3.3) Pub Date : 2024-01-16 Shoujing Zheng, Hao You, K. Y. Lam, Hua Li