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Critical Layer Thickness Analysis of Vertically Stacked Hyperbolic Metamaterials for Effective Negative Refraction Generation Adv. Theory Simul. (IF 2.951) Pub Date : 2020-09-16 Hanlyun Cho; Sunae So; Trevon Badloe; Sanghun Bang; Junsuk Rho
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Prediction of the Abnormal Properties in Monolayer α‐AlxGa2−xO3 Adv. Theory Simul. (IF 2.951) Pub Date : 2020-09-16 Yidan Wei; Chaoming Liu; Hsu‐Sheng Tsai; Yanqing Zhang; Chunhua Qi; Guoliang Ma; Tianqi Wang; Mingxue Huo
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On the Role of Enthalpic and Entropic Contributions to the Conformational Free Energy Landscape of MIL‐101(Cr) Secondary Building Units Adv. Theory Simul. (IF 2.951) Pub Date : 2020-09-15 Loukas Kollias; David C. Cantu; Vassiliki‐Alexandra Glezakou; Roger Rousseau; Matteo Salvalaglio
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Modeling Optical Materials at the Single Scatterer Level: The Transition from Homogeneous to Heterogeneous Materials Adv. Theory Simul. (IF 2.951) Pub Date : 2020-09-13 Daniel Werdehausen; Xavier Garcia Santiago; Sven Burger; Isabelle Staude; Thomas Pertsch; Carsten Rockstuhl; Manuel Decker
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Numerical Development of Concentric Cylinder‐Shaped Dual‐Functional Catalyst Structure for Enhanced Charge Transport in Polymer Electrolyte Fuel Cells Adv. Theory Simul. (IF 2.951) Pub Date : 2020-09-11 Seungho Shin; Jiawen Liu; Sung‐Jae Chung; Sukkee Um
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Polar Morphologies from First Principles: PbTiO3 Films on SrTiO3 Substrates and the p(2×Λ) Surface Reconstruction Adv. Theory Simul. (IF 2.951) Pub Date : 2020-09-11 Jack S. Baker; David R. Bowler
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High Throughput Screening of Millions of van der Waals Heterostructures for Superlubricant Applications Adv. Theory Simul. (IF 2.951) Pub Date : 2020-09-09 Marco Fronzi; Sherif Abdulkader Tawfik; Mutaz Abu Ghazaleh; Olexandr Isayev; David A. Winkler; Joe Shapter; Michael J. Ford
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Hybrid Color Filters for Multispectral Imaging Adv. Theory Simul. (IF 2.951) Pub Date : 2020-09-09 Xin He; Yajing Liu; Paul Beckett; Md Hemayet Uddin; Ampalavanapillai Nirmalathas; Ranjith Rajasekharan Unnithan
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Relation Between Resistance Drift and Optical Gap in Phase Change Materials Adv. Theory Simul. (IF 2.951) Pub Date : 2020-09-07 Jose C. Martinez; Robert E. Simpson
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A Single‐Molecule and Logic Gate via Optical and Acid–Base Control Adv. Theory Simul. (IF 2.951) Pub Date : 2020-09-07 Wenkai Zhao; Dongqing Zou; Zhaopeng Sun; Yuqing Xu; Guomin Ji; Xiaoteng Li; Chuanlu Yang
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Dual Tree Complex Wavelet Transform with Multiobjective Optimization Algorithm for Real‐Time Power Quality Events Classification Adv. Theory Simul. (IF 2.951) Pub Date : 2020-09-06 Rahul
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Direct Detection of Ultraweak CO Signal with Cavity Plasmon by Resonant Vibration–Plasmon Coupling Adv. Theory Simul. (IF 2.951) Pub Date : 2020-09-06 Da‐Jie Yang
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Carbon Nanotube Reinforced Poly‐p‐Phenylene Terephthalamide Fibers for Toughness Improvement: A Molecular Dynamics Study Adv. Theory Simul. (IF 2.951) Pub Date : 2020-09-06 Zebei Mao; Tong Li; Ke Zhang; Dongyu Li; Caihua Zhou; Mingfa Ren; Yuantong Gu; Bo Wang
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Transfer Learning as Tool to Enhance Predictions of Molecular Properties Based on 2D Projections Adv. Theory Simul. (IF 2.951) Pub Date : 2020-09-06 Niklas Julian Lentelink; Stefan Palkovits
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Probing the Effective Young's Modulus of ‘Magic Angle’ Inspired Multi‐Functional Twisted Nano‐Heterostructures Adv. Theory Simul. (IF 2.951) Pub Date : 2020-09-06 T. Mukhopadhyay; A. Mahata; S. Naskar; S. Adhikari
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Review of Signal Processing Techniques and Machine Learning Algorithms for Power Quality Analysis Adv. Theory Simul. (IF 2.951) Pub Date : 2020-09-06 Rahul
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Tunable Electronic Properties and Potential Applications of BSe/XS2 (X=Mo, W) van der Waals Heterostructures Adv. Theory Simul. (IF 2.951) Pub Date : 2020-09-06 Dingbo Zhang; Qiang Gao; Yuanzheng Chen; Yudong Xia; Hui Wang; Hongyan Wang; Yuxiang Ni
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Terahertz Angle‐Multiplexed Metasurface for Multi‐Dimensional Multiplexing of Spatial and Frequency Domains Adv. Theory Simul. (IF 2.951) Pub Date : 2020-09-06 Ling Wang; Yang Yang; Li Deng; Weijun Hong; Chen Zhang; Shufang Li
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Understanding the Dehydrogenation Pathways of Ammonium Octahydrotriborate (NH4B3H8) by Molecular Dynamics Simulations with the Reactive Force Field (ReaxFF) Adv. Theory Simul. (IF 2.951) Pub Date : 2020-09-04 Peng Gao; Jie Zhang
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Theoretical Insights for Materials Properties of Cyclic Organic Nanorings Adv. Theory Simul. (IF 2.951) Pub Date : 2020-09-03 Ángel J. Pérez‐Jiménez; Juan C. Sancho‐García
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Stretch‐Healable Molecular Nanofibers Adv. Theory Simul. (IF 2.951) Pub Date : 2020-08-18 Yanxiao Han; Michal Langer; Miroslav Medved’; Michal Otyepka; Petr Král
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Understanding the Light‐Intensity Dependence of the Short‐Circuit Current of Organic Solar Cells Adv. Theory Simul. (IF 2.951) Pub Date : 2020-08-18 Paula Hartnagel; Thomas Kirchartz
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All‐Inorganic CsPbIxBr3−x Perovskite Solar Cells: Crystal Anisotropy Effect Adv. Theory Simul. (IF 2.951) Pub Date : 2020-08-17 Peng Zhao; Jie Su; Zhenhua Lin; Jiaping Wang; Jincheng Zhang; Yue Hao; Xiaoping Ouyang; Jingjing Chang
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Charge Tranport: Flickering Polarons Extending over Ten Nanometres Mediate Charge Transport in High‐Mobility Organic Crystals (Adv. Theory Simul. 9/2020) Adv. Theory Simul. (IF 2.951) Pub Date : 2020-09-07 Samuele Giannini; Orestis George Ziogos; Antoine Carof; Matthew Ellis; Jochen Blumberger
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Multifunctional Geometric Metasurfaces Based on Tri‐Spectral Meta‐Atoms with Completely Independent Phase Modulations at Three Wavelengths Adv. Theory Simul. (IF 2.951) Pub Date : 2020-08-13 Rensheng Xie; Guohua Zhai; Jianjun Gao; Dajun Zhang; Xiong Wang; Sensong An; Bowen Zheng; Hualiang Zhang; Jun Ding
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Grain Shape Dynamics for Molecular Simulations at the Mesoscale Adv. Theory Simul. (IF 2.951) Pub Date : 2020-08-16 Nicolas Martzel; Alain Dequidt; Julien Devémy; Ronald Blaak; Sebastien Garruchet; Benoit Latour; Florent Goujon; Etienne Munch; Patrice Malfreyt
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Leveraging Anisotropy for Coupled Optimization of Thermal Transport and Light Transmission in Micro‐Structured Materials for High‐Power Laser Applications Adv. Theory Simul. (IF 2.951) Pub Date : 2020-07-20 Vivek Mishra; Javier E. Garay; Chris Dames
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Density Functional Theory Calculation of Zn and N Codoped Graphene for Oxygen Reduction and Evolution Reactions Adv. Theory Simul. (IF 2.951) Pub Date : 2020-08-13 Yongcheng Li; Riming Hu; Xin Wan; Jia‐Xiang Shang; Fu‐He Wang; Jianglan Shui
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A Novel Approach to Power Quality Analysis: Adaptive FEM Algorithm with Sparse Signal Decomposition Adv. Theory Simul. (IF 2.951) Pub Date : 2020-07-16 Rahul
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Accelerated Modeling of Lithium Diffusion in Solid State Electrolytes using Artificial Neural Networks Adv. Theory Simul. (IF 2.951) Pub Date : 2020-07-16 Karun K. Rao; Yan Yao; Lars C. Grabow
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Enhanced Hardness in High‐Entropy Carbides through Atomic Randomness Adv. Theory Simul. (IF 2.951) Pub Date : 2020-08-13 Yichen Wang; Tamás Csanádi; Hangfeng Zhang; Ján Dusza; Michael J. Reece; Rui‐Zhi Zhang
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A First‐Principles‐Based Sub‐Lattice Formalism for Predicting Off‐Stoichiometry in Materials for Solar Thermochemical Applications: The Example of Ceria Adv. Theory Simul. (IF 2.951) Pub Date : 2020-08-17 Gopalakrishnan Sai Gautam; Ellen B. Stechel; Emily A. Carter
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Effect of the Dielectric and Mechanical Properties of the Polymer Matrix on ZnO‐Nanowire‐Based Composite Nanogenerators Performance Adv. Theory Simul. (IF 2.951) Pub Date : 2020-08-13 Nicole Doumit; Guylaine Poulin‐Vittrant
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A Simulation Model for Narrow Band Gap Ferroelectric Materials Adv. Theory Simul. (IF 2.951) Pub Date : 2020-07-12 Benjamin Ducharne; Jari Juuti; Yang Bai
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Machine Learning Based Distinguishing between Ferroelectric and Non‐Ferroelectric Polarization–Electric Field Hysteresis Loops Adv. Theory Simul. (IF 2.951) Pub Date : 2020-07-12 Qicheng Huang; Zhen Fan; Lanqing Hong; Shengliang Cheng; Zhengwei Tan; Guo Tian; Deyang Chen; Zhipeng Hou; Minghui Qin; Min Zeng; Xubing Lu; Guofu Zhou; Xingsen Gao; Jun‐Ming Liu
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Flickering Polarons Extending over Ten Nanometres Mediate Charge Transport in High‐Mobility Organic Crystals Adv. Theory Simul. (IF 2.951) Pub Date : 2020-07-06 Samuele Giannini; Orestis George Ziogos; Antoine Carof; Matthew Ellis; Jochen Blumberger
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Theoretical Progress on the Relationship between the Structures and Properties of Perovskite Solar Cells Adv. Theory Simul. (IF 2.951) Pub Date : 2020-06-26 Wei Geng; Chuan‐Jia Tong; Yanning Zhang; Li‐Min Liu
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A Multiresolution Mesoscale Approach for Microscale Hydrodynamics Adv. Theory Simul. (IF 2.951) Pub Date : 2020-03-03 Andrea Montessori; Adriano Tiribocchi; Marco Lauricella; Fabio Bonaccorso; Sauro Succi
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An Overall Comprehension of Anti‐Aromatic Porphyrinoids Using 3D‐Graphical Chemical Shielding Description Adv. Theory Simul. (IF 2.951) Pub Date : 2020-03-03 Dongdong Qi; Jianzhuang Jiang
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Multiscale Simulation of Photoluminescence Quenching in Phosphorescent OLED Materials Adv. Theory Simul. (IF 2.951) Pub Date : 2020-02-24 Franz Symalla; Shahriar Heidrich; Pascal Friederich; Timo Strunk; Tobias Neumann; Daiki Minami; Daun Jeong; Wolfgang Wenzel
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Computational Assessment of Water Desalination Performance of Multi‐Walled Carbon Nanotubes Adv. Theory Simul. (IF 2.951) Pub Date : 2020-02-24 Aziz Ghoufi; Anthony Szymczyk
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Higher‐Order Approximate CN‐PML Theory for Magnetized Ferrite Simulations Adv. Theory Simul. (IF 2.951) Pub Date : 2020-02-20 Peiyu Wu; Yongjun Xie; Haolin Jiang; Liqiang Niu
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Effect of Fluorine Patterns on Electronic Transport in Fluorinated Graphene Adv. Theory Simul. (IF 2.951) Pub Date : 2020-02-18 Ruslan D. Yamaletdinov; Vsevolod L. Katkov; Yaroslav A. Nikiforov; Alexander V. Okotrub; Vladimir A. Osipov
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Comparative Study of the Biphasic Behavior of Cyanex301 and Its Two Analogs by Molecular Dynamics Simulations Adv. Theory Simul. (IF 2.951) Pub Date : 2020-02-16 Qin Wang; Miaoren Xia; Ziyi Liu; Yu‐Fei Song; Zhifang Chai; Dongqi Wang
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Hydrodynamics and Heat Transfer Characteristics of a Double Gradient Microchannel Porous Model: Fixed Gradients and Variable Gradients Structures Adv. Theory Simul. (IF 2.951) Pub Date : 2020-02-13 Xiangyang Chen; Jie Liu; Yanbin Fan
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Flexible Manipulation of Emitting Beams Using Single‐Aperture Circularly Polarized Digital Metasurface Antennas: Multi‐Beam Radiation toward Vortex‐Beam Generation Adv. Theory Simul. (IF 2.951) Pub Date : 2020-02-13 Morteza Nadi; Hamid Rajabalipanah; Ahmad Cheldavi; Ali Abdolali
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Optical Response of MoTe2 and WTe2 Weyl Semimetals: Distinguishing between Bulk and Surface Contributions Adv. Theory Simul. (IF 2.951) Pub Date : 2020-01-29 Adrian Popescu; Anna Pertsova; Alexander V. Balatsky; Lilia M. Woods
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Ultra‐Sharp Circular Dichroism Induced by Twisted Layered C4 Oligomers Adv. Theory Simul. (IF 2.951) Pub Date : 2020-01-29 Younghwan Yang; Minkyung Kim; Jungho Mun; Junsuk Rho
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Circularly Polarized Spin‐Selectivity Absorbing Coding Phase Gradient Metasurface for RCS Reduction Adv. Theory Simul. (IF 2.951) Pub Date : 2020-01-27 Maochang Feng; Xiaoli Chen; Yongfeng Li; Qiqi Zheng; Yajuan Han; Jieqiu Zhang; Jiafu Wang; Yi Hou; Zhewei Liu; Xuojian Li; Chao Wang; Jao Jing; Hua Ma; Shaobo Qu
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On the Molecular to Continuum Modeling of Fiber‐Reinforced Composites Adv. Theory Simul. (IF 2.951) Pub Date : 2020-01-23 Ameya Rege; Sandeep P. Patil
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Edge Chemistry of Armchair Graphene Nanoribbons Containing Sulfur Functional Groups: Towards an Understanding of the Spin‐Dependent Electrochemistry Adv. Theory Simul. (IF 2.951) Pub Date : 2020-01-23 Florentino López‐Urías; Juan L. Fajardo‐Díaz; Alejandro J. Cortés‐López; Cristina L. Rodríguez‐Corvera; Luis E. Jiménez‐Ramírez; Emilio Muñoz‐Sandoval
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Strong Dispersive Propagation of Terahertz Wave: Time‐Domain Self‐Consistent Modeling of Metallic Wall Losses Adv. Theory Simul. (IF 2.951) Pub Date : 2020-01-21 Zi‐Chao Gao; Chao‐Hai Du; Fan‐Hong Li; Shi Pan; Zi‐Wen Zhang; Pu‐Kun Liu
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On the Physical Origins of Charge Separation at Donor–Acceptor Interfaces in Organic Solar Cells: Energy Bending versus Energy Disorder Adv. Theory Simul. (IF 2.951) Pub Date : 2020-01-21 Leonardo Evaristo de Sousa; Veaceslav Coropceanu; Demétrio Antônio da Silva Filho; Gjergji Sini
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Theoretical Analysis of Surface Active Sites in Defective 2H and 1T′ MoS2 Polymorphs for Hydrogen Evolution Reaction: Quantifying the Total Activity of Point Defects Adv. Theory Simul. (IF 2.951) Pub Date : 2020-01-21 Joakim Ekspong; Eduardo Gracia‐Espino
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Machine‐Learning‐Based Image Similarity Analysis for Use in Materials Characterization Adv. Theory Simul. (IF 2.951) Pub Date : 2020-01-21 Zhi‐Lei Wang; Toshio Ogawa; Yoshitaka Adachi
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Graphdiyne‐Based Monolayers as Promising Anchoring Materials for Lithium–Sulfur Batteries: A Theoretical Study Adv. Theory Simul. (IF 2.951) Pub Date : 2020-01-21 Imran Muhammad; Umer Younis; Huanhuan Xie; Yoshiyuki Kawazoe; Qiang Sun
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Property Predictions for Dual‐Phase Steels Using Persistent Homology and Machine Learning Adv. Theory Simul. (IF 2.951) Pub Date : 2020-01-20 Zhi‐Lei Wang; Toshio Ogawa; Yoshitaka Adachi
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Dinitrogen Activation by Tricoordinated Boron Species: A Systematic Design Adv. Theory Simul. (IF 2.951) Pub Date : 2020-01-14 Alvi Muhammad Rouf; Chenshu Dai; Fangzhou Xu; Jun Zhu
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Hexagonal Boron Nitride: Glass Transition and Crystallization in Hexagonal Boron Nitride: Crucial Role of Orientational Order (Adv. Theory Simul. 2/2020) Adv. Theory Simul. (IF 2.951) Pub Date : 2020-02-17 R. Ravinder; Prateet Garg; N. M. Anoop Krishnan
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