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Interaction of Potential Sources in Infinite 2D Arrays: Diffusion through Composite Membranes, Micro-Electrochemistry, Entrance Resistance, and Other Examples Adv. Theory Simul. (IF 4.004) Pub Date : 2021-09-09 Andriy Yaroshchuk, M. P. Bondarenko
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3-D Modeling of Ultrathin Solar Cells with Nanostructured Dielectric Passivation: Case Study of Chalcogenide Solar Cells Adv. Theory Simul. (IF 4.004) Pub Date : 2021-09-09 Waseem Raja, Erkan Aydin, Thomas G. Allen, Stefaan De Wolf
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Metal-Decorated Crown Ether-Embedded Graphene Nanomeshes for Enhanced Molecular Adsorption Adv. Theory Simul. (IF 4.004) Pub Date : 2021-09-09 Rohini Krishnakumar, Anto James, Rotti Srinivasamurthy Swathi
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BAR-Based Multi-Dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscapes: Varying the QM Region Adv. Theory Simul. (IF 4.004) Pub Date : 2021-09-08 Zhaoxi Sun, Zhirong Liu
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Designing the Safe Reopening of US Towns Through High-Resolution Agent-Based Modeling (Adv. Theory Simul. 9/2021) Adv. Theory Simul. (IF 4.004) Pub Date : 2021-09-07 Agnieszka Truszkowska, Malav Thakore, Lorenzo Zino, Sachit Butail, Emanuele Caroppo, Zhong-Ping Jiang, Alessandro Rizzo, Maurizio Porfiri
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Modeling of Deformable Cell Separation in a Microchannel with Sequenced Pillars (Adv. Theory Simul. 9/2021) Adv. Theory Simul. (IF 4.004) Pub Date : 2021-09-07 Scott J. Hymel, Hideki Fujioka, Damir B. Khismatullin
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Designing the Safe Reopening of US Towns Through High-Resolution Agent-Based Modeling Adv. Theory Simul. (IF 4.004) Pub Date : 2021-08-01 Agnieszka Truszkowska, Malav Thakore, Lorenzo Zino, Sachit Butail, Emanuele Caroppo, Zhong-Ping Jiang, Alessandro Rizzo, Maurizio Porfiri
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Modeling of Deformable Cell Separation in a Microchannel with Sequenced Pillars Adv. Theory Simul. (IF 4.004) Pub Date : 2021-07-11 Scott J. Hymel, Hideki Fujioka, Damir B. Khismatullin
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Multiple Heterojunction System of Boron Nitride-Graphene/Black Phosphorene as Highly Efficient Solar Cell Adv. Theory Simul. (IF 4.004) Pub Date : 2021-08-08 Jian Zeng, Liang Xu, Kejun Dong, Kai Yang, Ling-Ling Wang
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Substrate-Adatom Interface Engineering of Transition Metal Decorated Boron-Doped Graphene Sheet for Enhanced Adsorption of Xe and Kr – A Systematic Ab initio Study Adv. Theory Simul. (IF 4.004) Pub Date : 2021-08-08 Anees Pazhedath
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Modeling of n-Alkanes on Calcite/Dolomite by Molecular Dynamics Simulations and First-Principles Calculations Adv. Theory Simul. (IF 4.004) Pub Date : 2021-08-08 Huifang Li, Hakkim Vovusha, Sitansh Sharma, Nirpendra Singh, Udo Schwingenschlögl
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An Optimal Control of Integrated Hybrid Power System with FACTS Devices Using Student Psychology-Based Optimization Algorithm Adv. Theory Simul. (IF 4.004) Pub Date : 2021-08-10 Joyti Mudi, Chandan Kumar Shiva, Vivekananda Mukherjee
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Design and Simulation of Innovative QCA Quaternary Logic Gates Adv. Theory Simul. (IF 4.004) Pub Date : 2021-07-28 Reza Akbari-Hasanjani, Reza Sabbaghi-Nadooshan
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A Covalent-Like Feature of Intermolecular Hydrogen Bonding in Energetic Molecules 3,6-Dihydrazino-s-tetrazine (DHT) Adv. Theory Simul. (IF 4.004) Pub Date : 2021-08-08 Rui Wang, Jia Wang, Yu Zhu, Famin Yu, Yanqiang Yang, Zhigang Wang
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Machine Learning Assisted Prediction of Cathode Materials for Zn-Ion Batteries Adv. Theory Simul. (IF 4.004) Pub Date : 2021-08-11 Linming Zhou, Archie Mingze Yao, Yongjun Wu, Ziyi Hu, Yuhui Huang, Zijian Hong
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Designing All-Inorganic EuO-Sensitized TiO2 Solar Cell from 4f-3d Composite Bandgap Structure Adv. Theory Simul. (IF 4.004) Pub Date : 2021-08-11 Qian Wang, Wenxuan Zhu, Feng Pan, Cheng Song
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Size-Distribution Control of Exfoliated Nanosheets Assisted by Machine Learning: Small-Data-Driven Materials Science Using Sparse Modeling Adv. Theory Simul. (IF 4.004) Pub Date : 2021-09-06 Yuri Haraguchi, Yasuhiko Igarashi, Hiroaki Imai, Yuya Oaki
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Synthesizable Double Perovskite Oxide Search via Machine Learning and High-Throughput Computational Screening Adv. Theory Simul. (IF 4.004) Pub Date : 2021-09-04 Joonchul Kim, Eunsong Kim, Kyoungmin Min
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Structural, Electronic, and Mechanical Properties of 2D Oxidized Diamond (100) Nanofilms Adv. Theory Simul. (IF 4.004) Pub Date : 2021-09-04 Yaning N. Liu, Mengmeng M. Gong, Suna N. Jia, Nan Gao, Hongdong D. Li
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Ionic Conductivity of Nanopores with Electrically Conductive Surface: Comparison Between 1D and 2D Models Adv. Theory Simul. (IF 4.004) Pub Date : 2021-09-03 Artur I. Krom, Ilya I. Ryzhkov
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Exploring the Regulatory Function of the N-terminal Domain of SARS-CoV-2 Spike Protein through Molecular Dynamics Simulation Adv. Theory Simul. (IF 4.004) Pub Date : 2021-09-02 Yao Li, Tong Wang, Juanrong Zhang, Bin Shao, Haipeng Gong, Yusong Wang, Xinheng He, Siyuan Liu, Tie-Yan Liu
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Quadrupole Last-Passage Algorithm for Charge Density on an L-Shaped Conducting Surface Adv. Theory Simul. (IF 4.004) Pub Date : 2021-08-07 Hoseung Jang, Jongmin Park, Unjong Yu, Chi-Ok Hwang
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Perovskite La0.3Sr0.7Fe0.7Cr0.3O3−δ Catalysis Raises the Bar: Preventing Unwanted Near-Surface Sr Segregation and SrCO3 Precipitation Adv. Theory Simul. (IF 4.004) Pub Date : 2021-08-07 Vicky Fidelsky Kozokaro, Maytal Caspary Toroker
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Tuning Pressure Drop in Isoporous Membranes: Tuning Pressure Drop in Isoporous Membranes: Design with Fabrication Variability (Adv. Theory Simul. 8/2021) Adv. Theory Simul. (IF 4.004) Pub Date : 2021-08-06 Shi Ke Ong, Erik Birgersson, Hong Yee Low
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Quad-Band Transmissive Metasurface: Quad-Band Transmissive Metasurface with Linear to Dual-Circular Polarization Conversion Simultaneously (Adv. Theory Simul. 8/2021) Adv. Theory Simul. (IF 4.004) Pub Date : 2021-08-06 Zhuo Yue Li, Si Jia Li, Bo Wen Han, Guo Shuai Huang, Ze Xu Guo, Xiang Yu Cao
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Quad-Band Transmissive Metasurface with Linear to Dual-Circular Polarization Conversion Simultaneously Adv. Theory Simul. (IF 4.004) Pub Date : 2021-07-08 Zhuo Yue Li, Si Jia Li, Bo Wen Han, Guo Shuai Huang, Ze Xu Guo, Xiang Yu Cao
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Molecular Dynamics Simulation of Nanomachining Mechanism between Monocrystalline and Polycrystalline Silicon Carbide Adv. Theory Simul. (IF 4.004) Pub Date : 2021-07-03 Bing Liu, Haijie Yang, Zongwei Xu, Dongai Wang, Hongwei Ji
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Boosting the Efficiency of CZTS/Si Tandem Solar Cells Using In2O3 Layer in CZTS Top Cell Adv. Theory Simul. (IF 4.004) Pub Date : 2021-07-03 Nicole Doumit, Kahatie Soro, Aylin Ozocak, Nathalie Batut, Ambroise Schellmanns, Eddy Saintaime, Esidor Ntsoenzok
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Study on Influencing Factors of Consistency in Manufacturing Process of Vehicle Lithium-Ion Battery Based on Correlation Coefficient and Multivariate Linear Regression Model Adv. Theory Simul. (IF 4.004) Pub Date : 2021-07-03 Youjun Han, Hongyuan Yuan, Jin Li, Juan Du, Yueming Hu, Xuejie Huang
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Optimization of Substrate Layer Material and Its Mechanical Properties for Piezoelectric Cantilever Energy Harvesting System Adv. Theory Simul. (IF 4.004) Pub Date : 2021-07-08 Akash Kumar, Jagpreet Singh
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Differential Hydration of Ice-Binding Surface of Globular and Hyperactive Antifreeze Proteins Adv. Theory Simul. (IF 4.004) Pub Date : 2021-07-08 Prasun Pal, Sandipan Chakraborty, Biman Jana
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Simulation on Effects of Injection Parameters on CO2 Enhanced Gas Recovery in a Heterogeneous Natural Gas Reservoir Adv. Theory Simul. (IF 4.004) Pub Date : 2021-07-08 Ling Fan, Qizhi Tan, Hangyu Li, Jianchun Xu, Xiaopu Wang, Shuyang Liu
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Preventing Electrolyte Decomposition on a Ca Metal Electrode Interface Using an Artificial Solid-Electrolyte Interphase Adv. Theory Simul. (IF 4.004) Pub Date : 2021-07-09 Joshua Young, Manuel Smeu
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Spline-Based Drift Analysis for the Reliability of Semiconductor Devices Adv. Theory Simul. (IF 4.004) Pub Date : 2021-07-10 Vera Hofer, Thomas Nowak, Horst Lewitschnig
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How the Copper Dopant Alters the Geometric and Photoelectronic Properties of the Lead-Free Cs2AgSbCl6 Double Perovskite Adv. Theory Simul. (IF 4.004) Pub Date : 2021-07-09 Gan Yu, Shaoming Xue, Ruotong Yin, Qiaoqian Wu, Tianhao Gao, Yixian Song, Ruijie Wang, Wei-Yan Cong, ChengBo Guan, Ying-Bo Lu
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Fusion of Stacked Nanowires: From Atomistic to Analytical Models Adv. Theory Simul. (IF 4.004) Pub Date : 2021-07-11 Harish Devaraj, Md. Naim Jahangir, Zhongwei Gao, Chih-hung Chang, Rajiv Malhotra
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Theoretical Study on Understanding the Effects of Core Structure and Energy Level Tuning on Efficiency of Nonfullerene Acceptors in Organic Solar Cells Adv. Theory Simul. (IF 4.004) Pub Date : 2021-07-11 Saju Joseph, Mahesh Kumar Ravva, Binny A Davis, Sabu Thomas, Nandakumar Kalarikkal
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Field-Driven Reversal Models in Artificial Spin Ice: Field-Driven Reversal Models in Artificial Spin Ice (Adv. Theory Simul. 7/2021) Adv. Theory Simul. (IF 4.004) Pub Date : 2021-07-14 Gary W. Paterson, Gavin M. Macauley, Rair Macêdo
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Toward Programmable Moiré Computation: Toward Programmable Moiré Computation (Adv. Theory Simul. 7/2021) Adv. Theory Simul. (IF 4.004) Pub Date : 2021-07-14 Yuechen Gao, Shuqian Ye, Haoxiang Lin, Xi Zhu
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Theoretical Analysis of a 2D Metallic/Semiconducting Transition-Metal Dichalcogenide NbS2//WSe2 Hybrid Interface Adv. Theory Simul. (IF 4.004) Pub Date : 2021-07-14 Zahra Golsanamlou, Luca Sementa, Teresa Cusati, Giuseppe Iannaccone, Alessandro Fortunelli
Adv. Theory Simul. 2020, 3, 2000164 DOI: 10.1002/adts.202000164 In the originally published article, the Acknowledgements section is incorrect. The correct version is as follows:
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Field-Driven Reversal Models in Artificial Spin Ice Adv. Theory Simul. (IF 4.004) Pub Date : 2021-06-03 Gary W. Paterson, Gavin M. Macauley, Rair Macêdo
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Toward Programmable Moiré Computation Adv. Theory Simul. (IF 4.004) Pub Date : 2021-05-16 Yuechen Gao, Shuqian Ye, Haoxiang Lin, Xi Zhu
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Energetic Arguments on the Microstructural Analysis in Ionic Liquids Adv. Theory Simul. (IF 4.004) Pub Date : 2021-05-05 Takeshi Kobayashi, Jens Smiatek, Maria Fyta
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Self-Organization Principles of Cell Cycles and Gene Expressions in the Development of Cell Populations Adv. Theory Simul. (IF 4.004) Pub Date : 2021-05-16 Xiaoliang Wang, Dongyun Bai
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Reconfigurable Surfaces Using Fringing Electric Fields from Nanostructured Electrodes in Nematic Liquid Crystals Adv. Theory Simul. (IF 4.004) Pub Date : 2021-05-07 Rami Ghannam, Yuanjie Xia, Dezhi Shen, F. Anibal Fernandez, Hadi Heidari, Vellasaimy A. L. Roy
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Exploring the Size-Dependent Hydrogen Storage Property on Ti-Doped Bn Clusters by Diatomic Deposition: Temperature Controlled H2 Release Adv. Theory Simul. (IF 4.004) Pub Date : 2021-05-19 Peter L. Rodríguez-Kessler, Adán R. Rodríguez-Domínguez, Desmond MacLeod-Carey, Alvaro Muñoz-Castro
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Theoretical Investigation of CsBX3 (B = Pb, Sn; X = I, Br, Cl) Using Tran–Blaha Modified Becke–Johnson Approximation for Flexible Photoresponsive Memristors Adv. Theory Simul. (IF 4.004) Pub Date : 2021-05-29 Ejaz Ahmad Khera, Hafeez Ullah, Muhammad Imran, R. M. Arif Khalil, Fayyaz Hussain, Hassan Algadi
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Formation of Multiple-Helical Core-Shell Structure from Polyphenyl and Boron Nitride Nanotube Adv. Theory Simul. (IF 4.004) Pub Date : 2021-05-31 Houbo Yang, Danhui Zhang, Ruquan Liang, Zhongkui Liu, Yuanmei Song, Liu Yang, Anmin Liu
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Nonequilibrium Induced by Reservoirs: Physico-Mathematical Models and Numerical Tests Adv. Theory Simul. (IF 4.004) Pub Date : 2021-05-05 Rupert Klein, Roya Ebrahimi Viand, Felix Höfling, Luigi Delle Site
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Nanoporous Morphogenesis in Amorphous Carbon Layers: Experiments and Modeling on Energetic Ion Induced Self-Organization Adv. Theory Simul. (IF 4.004) Pub Date : 2021-06-02 Daniel T. Hoffmann, Johannes Dietrich, Stephan Mändl, Mareike Zink, Stefan G. Mayr
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A Deep-Learning Approach to the Dynamics of Landau–Zenner Transitions Adv. Theory Simul. (IF 4.004) Pub Date : 2021-05-07 Linliang Gao, Kewei Sun, Huiru Zheng, Yang Zhao
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Adsorption of SF6 Decomposed Species on Ti3C2O2 and Ti3C2F2 with Point Defects by DFT Study Adv. Theory Simul. (IF 4.004) Pub Date : 2021-06-04 Lingyan Kong, Xiongyi Liang, Xiangxuan Deng, Chen Guo, Chi-Man Lawrence Wu
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Low Threshold and Long-Range Propagation Plasmonic Nanolaser Enhanced by Black Phosphorus Nanosheets Adv. Theory Simul. (IF 4.004) Pub Date : 2021-06-04 Yongping Li, Yufeng Yuan, Xiao Peng, Feifan Zhou, Jun Song, Junle Qu
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Rheological Properties of Lamellae-Forming Diblock Copolymers Adv. Theory Simul. (IF 4.004) Pub Date : 2021-06-04 Yoshinori Tomiyoshi, Toshihiro Kawakatsu, Takeshi Aoyagi, Hiroshi Morita
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What Can We Learn from the Time Evolution of COVID-19 Epidemic in Slovenia? Adv. Theory Simul. (IF 4.004) Pub Date : 2021-06-04 Ioan Bâldea
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Probing the Stochastic Dynamics of Coronaviruses: Machine Learning Assisted Deep Computational Insights with Exploitable Dimensions Adv. Theory Simul. (IF 4.004) Pub Date : 2021-05-06 T. Mukhopadhyay, S. Naskar, K. K. Gupta, R. Kumar, S. Dey, S. Adhikari
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Photonic Band Gap Material Topological Design at Specified Target Frequency Adv. Theory Simul. (IF 4.004) Pub Date : 2021-06-04 Xiaopeng Zhang, Yangjun Luo, Yi Yan, Pai Liu, Zhan Kang
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Heterophase Interface Deformation in Al-Cu-Li: Heterophase Interface Dominated Deformation and Mechanical Properties in Al-Cu-Li Alloys (Adv. Theory Simul. 6/2021) Adv. Theory Simul. (IF 4.004) Pub Date : 2021-06-05 Shuo Wang, Chi Zhang, Xin Li, Junsheng Wang
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The Effects of Airfoil Thickness on Dynamic Stall Characteristics of High-Solidity Vertical Axis Wind Turbines Adv. Theory Simul. (IF 4.004) Pub Date : 2021-05-05 Galih Bangga, Surya Hutani, Henidya Heramarwan
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Mechanobiological Stimulations of Algal Cells for Energy Harvesting Adv. Theory Simul. (IF 4.004) Pub Date : 2021-04-21 Jihwan Song, Dongchoul Kim, Luke P. Lee
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