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Adsorption of SF6 Decomposed Species on Ti3C2O2 and Ti3C2F2 with Point Defects by DFT Study Adv. Theory Simul. (IF 2.951) Pub Date : 2021-06-04 Lingyan Kong, Xiongyi Liang, Xiangxuan Deng, Chen Guo, Chi-Man Lawrence Wu
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Photonic Band Gap Material Topological Design at Specified Target Frequency Adv. Theory Simul. (IF 2.951) 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 2.951) 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 2.951) 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 2.951) Pub Date : 2021-04-21 Jihwan Song, Dongchoul Kim, Luke P. Lee
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Improved Electrical, Thermal, and Thermoelectric Properties Through Sample-to-Sample Fluctuations in Near-Percolation Threshold Composite Materials Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-19 Andres Georg Rösch, Fabian Giunta, Md. Mofasser Mallick, Leonard Franke, André Gall, Jasmin Aghassi-Hagmann, Jörg Schmalian, Uli Lemmer
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Optimal Design and Performance Analysis of Thermoelectric Power Generation Device Based on Multi-Objective Genetic Algorithm Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-28 Jinmeng Wu, Yan Chen, Yinke Dou, Chunyan Ma, Qian Du, Qiang Liu
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Identification of Key Contributive Compounds in a Herbal Medicine: A Novel Mathematic—Biological Evaluation Approach Adv. Theory Simul. (IF 2.951) Pub Date : 2021-05-04 Cheng Zhang, Ning Wang, Yu Xu, Hor-Yue Tan, Yibin Feng
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Heterophase Interface Dominated Deformation and Mechanical Properties in Al-Cu-Li Alloys Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-29 Shuo Wang, Chi Zhang, Xin Li, Junsheng Wang
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Design of Planar Reconfigurable, Tunable, and Wide Angle Resonant Absorbers for Applications in the IR Spectrum Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-21 Igor Leonardo Gomes de Souza, Vitaly Felix Rodriguez-Esquerre, Israel Alves Oliveira
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Macro–Microstatic Stiffness Prediction Model of Metal Rubber Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-19 Chuanbing Zhang, Hongrui Ao, Hongyuan Jiang
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Machine Learning Enabled Quickly Predicting of Detonation Properties of N-Containing Molecules for Discovering New Energetic Materials Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-19 Fang Hou, Yi Ma, Zheng Hu, Shining Ding, Haihan Fu, Li Wang, Xiangwen Zhang, Guozhu Li
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Inverse Design of Diffractive Relativistic Meta-Sails via Multi-Objective Optimization Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-25 Mohammad Mahdi Salary, Hossein Mosallaei
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Absolute Volume Deformation Potentials of Inorganic ABX3 Halide Perovskites: The Chemical Trends Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-21 Shanshan Wang, Menglin Huang, Yu-Ning Wu, Shiyou Chen
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Surface Study of Cu2SnS3 Using First-Principles Density Functional Theory Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-21 Rohit Dahule, Abhishek Raghav, Adie Tri Hanindriyo, Kenta Hongo, Ryo Maezono, Emila Panda
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A New Porous Metallic Carbon Allotrope with Interlocking Pentagons for Sodium-Ion Battery Anode Material Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-25 Dongyuan Ni, Yaguang Guo, Yupeng Shen, Qian Wang
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Carbon-Coordinated Single Cr Site for Efficient Electrocatalytic N2 Fixation Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-21 Wei Song, Ling Fu, Chaozheng He, Kun Xie
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Free H-Bonding Interaction Sites in Rigid-Chain Polymers and Their Filling Approach: A Molecular Dynamics Simulation Study Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-21 Cheng Yang, Ruopei Xu, Siyi Tang, Yongbing Zhuang, Longbo Luo, Xiangyang Liu
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Inelastic Tunnel Transport and Nanoscale Junction Thermoelectricity with Varying Electrode Topology Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-25 Talem Rebeda Roy, John Donald Raj J, Arijit Sen
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Polarization Multiplexing Hologram Realized by Anisotropic Digital Metasurface Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-25 Tao Yan, Qian Ma, Shi Sun, Qiang Xiao, Iqbal Shahid, Xinxin Gao, Tie Jun Cui
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Discovery of New Phases of Bismuth Oxyselenide Semiconductor Bi2OSe2 by Global Structure Search Approach Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-28 Xueting Wang, Xingang Zhao, Xinjiang Wang, Hongdong Li, Xin He, Lijun Zhang
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Judd–Ofelt Parametrization from the Emission Spectrum of Pr3+ Doped Materials: Theory, Application Software, and Demonstration on Pr3+ Doped YF3 and LaF3 Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-28 Aleksandar Ćirić, Zoran Ristić, Tanja Barudzija, Alok Srivastava, Miroslav D. Dramićanin
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Molecular Structure Effects on the Aggregation Motif of Porphyrins: Computational Insights Adv. Theory Simul. (IF 2.951) Pub Date : 2021-05-04 Antiope T. Politi, Achilleas Politis, Linda Seton
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Comparison of Adsorption Conformation of Comb-Shaped Polycarboxylate on Tricalcium Aluminate (100) and Ettringite (100) Surfaces: A Molecular Dynamics Study Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-30 Hongxia Zhao, Yong Yang, Xin Shu, Tao Wang, Qianping Ran
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Phase Engineering Chirped Super Rogue Waves in a Nonlinear Transmission Network with Dispersive Elements Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-30 Emmanuel Kengne, WuMing Liu
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A New Monolayer B4C4 with Robust Stability and Excellent Performance for Spontaneous Water Splitting Under Visible Light Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-21 Lin Li, Xiaowei Li, Qiuyu Zhang, Dongyang Zhu, Xiaoyu Li, Yihe Zhang
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What Can We Learn from the Time Evolution of COVID-19 Epidemic in Slovenia? Adv. Theory Simul. (IF 2.951) Pub Date : 2021-06-04 Ioan Bâldea
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Low Threshold and Long-Range Propagation Plasmonic Nanolaser Enhanced by Black Phosphorus Nanosheets Adv. Theory Simul. (IF 2.951) 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 2.951) Pub Date : 2021-06-04 Yoshinori Tomiyoshi, Toshihiro Kawakatsu, Takeshi Aoyagi, Hiroshi Morita
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Field-Driven Reversal Models in Artificial Spin Ice Adv. Theory Simul. (IF 2.951) Pub Date : 2021-06-03 Gary W. Paterson, Gavin M. Macauley, Rair Macêdo
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Nanoporous Morphogenesis in Amorphous Carbon Layers: Experiments and Modeling on Energetic Ion Induced Self-Organization Adv. Theory Simul. (IF 2.951) Pub Date : 2021-06-02 Daniel T. Hoffmann, Johannes Dietrich, Stephan Mändl, Mareike Zink, Stefan G. Mayr
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Formation of Multiple-Helical Core-Shell Structure from Polyphenyl and Boron Nitride Nanotube Adv. Theory Simul. (IF 2.951) Pub Date : 2021-05-31 Houbo Yang, Danhui Zhang, Ruquan Liang, Zhongkui Liu, Yuanmei Song, Liu Yang, Anmin Liu
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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 2.951) Pub Date : 2021-05-29 Ejaz Ahmad Khera, Hafeez Ullah, Muhammad Imran, R. M. Arif Khalil, Fayyaz Hussain, Hassan Algadi
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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 2.951) Pub Date : 2021-05-19 Peter L. Rodríguez-Kessler, Adán R. Rodríguez-Domínguez, Desmond MacLeod-Carey, Alvaro Muñoz-Castro
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Toward Programmable Moiré Computation Adv. Theory Simul. (IF 2.951) Pub Date : 2021-05-16 Yuechen Gao, Shuqian Ye, Haoxiang Lin, Xi Zhu
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Self‐Organization Principles of Cell Cycles and Gene Expressions in the Development of Cell Populations Adv. Theory Simul. (IF 2.951) Pub Date : 2021-05-16 Xiaoliang Wang, Dongyun Bai
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A Deep‐Learning Approach to the Dynamics of Landau–Zenner Transitions Adv. Theory Simul. (IF 2.951) Pub Date : 2021-05-07 Linliang Gao, Kewei Sun, Huiru Zheng, Yang Zhao
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Reconfigurable Surfaces Using Fringing Electric Fields from Nanostructured Electrodes in Nematic Liquid Crystals Adv. Theory Simul. (IF 2.951) Pub Date : 2021-05-07 Rami Ghannam, Yuanjie Xia, Dezhi Shen, F. Anibal Fernandez, Hadi Heidari, Vellasaimy A. L. Roy
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Tuning Pressure Drop in Isoporous Membranes: Design with Fabrication Variability Adv. Theory Simul. (IF 2.951) Pub Date : 2021-05-06 Shi Ke Ong, Erik Birgersson, Hong Yee Low
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Probing the Stochastic Dynamics of Coronaviruses: Machine Learning Assisted Deep Computational Insights with Exploitable Dimensions Adv. Theory Simul. (IF 2.951) Pub Date : 2021-05-06 T. Mukhopadhyay, S. Naskar, K. K. Gupta, R. Kumar, S. Dey, S. Adhikari
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Energetic Arguments on the Microstructural Analysis in Ionic Liquids Adv. Theory Simul. (IF 2.951) Pub Date : 2021-05-05 Takeshi Kobayashi, Jens Smiatek, Maria Fyta
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Nonequilibrium Induced by Reservoirs: Physico‐Mathematical Models and Numerical Tests Adv. Theory Simul. (IF 2.951) Pub Date : 2021-05-05 Rupert Klein, Roya Ebrahimi Viand, Felix Höfling, Luigi Delle Site
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Photonic Materials: On the Molecular Mechanism of a Photo‐Responsive Phase Change Memory (Adv. Theory Simul. 5/2021) Adv. Theory Simul. (IF 2.951) Pub Date : 2021-05-05 Saeed Amirjalayer
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Fully Active Nitrogen Energetic Chains Mg2(N5)2N2[Mg2(N5)2N2]n under Ambient Conditions Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-25 Yang Gao, Rui Wang, Jiehong Lei, Yu Zhu, Danhui Li, Lei Zhang, Weiyu Xie, Zhigang Wang
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Layer‐Controlled Low‐Power Tunneling Transistors Based on SnS Homojunction Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-02 Jiakun Liang, Hong Li, Fengbin Liu, Jing Lu
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Direct and Plasmonic Nanoparticle‐Mediated Infrared Neural Stimulation: Comprehensive Computational Modeling and Validation Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-26 Zahra Ebtehaj, Mohammad Malekmohammad, Ali Hatef, Mahmood Soltanolkotabi
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Stochastic Estimations of the Total Number of Classes for a Clustering having Extremely Large Samples to be Included in the Clustering Engine Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-26 Keishu Utimula, Genki I. Prayogo, Kousuke Nakano, Kenta Hongo, Ryo Maezono
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The Signature Features of COVID‐19 Pandemic in a Hybrid Mathematical Model—Implications for Optimal Work–School Lockdown Policy Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-25 Teddy Lazebnik, Svetlana Bunimovich‐Mendrazitsky
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Statistical Correlation Measures From Higher‐Order Moments in Quantum Oscillator Systems Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-24 Saúl J. C. Salazar, Humberto G. Laguna, Robin P. Sagar
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Comparative Study on the Performance of Different Lead‐Based and Lead‐Free Perovskite Solar Cells Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-25 Deepthi Jayan K., Varkey Sebastian
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Stable Metallicity of Low Dimentional WCrC Derivatives: A First‐Principles Study Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-25 Guogang Liu, Tong Chen, Liang Xu, Xiansheng Dong, Kangwei Cen, Yuyuan Zhu, Zhonghui Xu, Xianbo Xiao
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On the Molecular Mechanism of a Photo‐Responsive Phase Change Memory Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-02 Saeed Amirjalayer
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Effective Doping of Square/Octagon‐Phase Arsenene by Adsorption of Organic Molecules Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-27 Ning Zhao, Udo Schwingenschlögl
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From Micromagnetic to In Silico Modeling of Magnetic Nanodisks for Hyperthermia Applications Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-26 Alessandra Manzin, Riccardo Ferrero, Marta Vicentini
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A Theoretical Evaluation of Possible N2 Reduction Mechanism on Mo2B2 Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-26 Jia Wang, Chaozheng He, Jinrong Huo, Ling Fu, Chenxu Zhao
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Beyond Tolerance Factor: Using Deep Learning for Prediction Formability of ABX3 Perovskite Structures Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-02 Alexander E. Fedorovskiy, Valentin I. E. Queloz, Mohammad Khaja Nazeeruddin
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Strong Interaction between Cyclo[18]Carbon and Graphene Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-26 Jialu L. Chen, Ruiqin Q. Zhang
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Imbalanced Learning with Oversampling based on Classification Contribution Degree Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-26 Zhenhao Jiang, Jie Yang, Yan Liu
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Collective Magnetism in 2D Polymer Made of C‐Doped Triangular Boron Nitride Nanoflakes Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-26 Khalid N. Anindya, Alain Rochefort
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