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A Theoretical Framework for Ratiometric Single Ion Luminescent Thermometers—Thermodynamic and Kinetic Guidelines for Optimized Performance Adv. Theory Simul. (IF 2.951) Pub Date : 2020-10-12 Markus Suta; Andries Meijerink
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Multi‐Band Tunable Chiral Metamaterial for Asymmetric Transmission and Absorption of Linearly Polarized Electromagnetic Waves Adv. Theory Simul. (IF 2.951) Pub Date : 2020-10-11 Chen Xi Huang; Jing Jing Zhang; Lin Wu; Cheng Zhang; Jin Yang; Liu Xi Yang; Jun Chen Ke; Lin Bai; Qiang Cheng; Tie Jun Cui
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Adaptive Evolution of Peptide Inhibitors for Mutating SARS‐CoV‐2 Adv. Theory Simul. (IF 2.951) Pub Date : 2020-10-08 Parth Chaturvedi; Yanxiao Han; Petr Král; Lela Vuković
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High‐Throughput Computational Characterization of 2D Compositionally Complex Transition‐Metal Chalcogenide Alloys Adv. Theory Simul. (IF 2.951) Pub Date : 2020-10-07 Duo Wang; Lei Liu; Neha Basu; Houlong L. Zhuang
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Remarkable High Thermoelectric Conversion Efficiency Materials of BeMF3 (M = Al, Y) Adv. Theory Simul. (IF 2.951) Pub Date : 2020-10-07 Hai‐Long Sun; Chuan‐Lu Yang; Mei‐Shan Wang; Xiao‐Guang Ma
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β‐CsCu5Se3: A Promising Thermoelectric Material going beyond Photovoltaic Application Adv. Theory Simul. (IF 2.951) Pub Date : 2020-10-04 Yanyan Chen; Yupeng Shen; Xiaoyin Li; Jie Sun; Qian Wang
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2D Square Octagonal Molybdenum Disulfide: An Effective Anode Material for LIB/SIB Applications Adv. Theory Simul. (IF 2.951) Pub Date : 2020-10-04 Gayatree Barik; Sourav Pal
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Gold Nanorod Assisted Enhanced Plasmonic Detection Scheme of COVID‐19 SARS‐CoV‐2 Spike Protein Adv. Theory Simul. (IF 2.951) Pub Date : 2020-10-04 Chandreyee Manas Das; Yan Guo; Guang Yang; Lixing Kang; Gaixia Xu; Ho‐Pui Ho; Ken‐Tye Yong
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Computationally Efficient Implicit ADI Theory and Its Open Region Problems for Anisotropic Gyrotropic Plasma Simulations Adv. Theory Simul. (IF 2.951) Pub Date : 2020-10-04 Peiyu Wu; Yongjun Xie; Haolin Jiang; Toshiaki Natsuki
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Biomimetic Materials: Stretch‐Healable Molecular Nanofibers (Adv. Theory Simul. 10/2020) Adv. Theory Simul. (IF 2.951) Pub Date : 2020-10-05 Yanxiao Han; Michal Langer; Miroslav Medved’; Michal Otyepka; Petr Král
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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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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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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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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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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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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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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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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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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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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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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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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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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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Investigation of Plasmonic Detection of Human Respiratory Virus. Adv. Theory Simul. (IF 2.951) Pub Date : 2020-06-08 Chandreyee Manas Das,Yan Guo,Lixing Kang,Ho-Pui Ho,Ken-Tye Yong
The COVID-19 virus has been recently identified as a new species of virus that can cause severe infections such as pneumonia. The sudden outbreak of this disease is being considered a pandemic. Given all this, it is essential to develop smart biosensors that can detect pathogens with minimum time delay. Surface plasmon resonance (SPR) biosensors make use of refractive index (RI) changes as the sensing
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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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