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Identifying the Bottleneck for Heat Transport in Metal–Organic Frameworks Adv. Theory Simul. (IF 2.951) Pub Date : 2020-12-01 Sandro Wieser; Tomas Kamencek; Johannes P. Dürholt; Rochus Schmid; Natalia Bedoya‐Martínez; Egbert Zojer
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Attenuation of Redox Switching and Rectification in Azulenequinones/Hydroquinones after B and N Doping: A First‐Principles Investigation Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-30 El‐Abed Haidar; Sherif Abdulkader Tawfik; Catherine Stampfl; Kimihiko Hirao; Kazunari Yoshizawa; Takahito Nakajima; Kamal A. Soliman; Ahmed M. El‐Nahas
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NanoMaterialsCAD: Flexible Software for the Design of Nanostructures Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-30 Giorgos Nikoulis; Panagiotis Grammatikopoulos; Stephan Steinhauer; Joseph Kioseoglou
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TCO‐Based Active Dielectric Metasurfaces Design by Conditional Generative Adversarial Networks Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-27 Samad Jafar‐Zanjani; Mohammad Mahdi Salary; Dat Huynh; Ehsan Elhamifar; Hossein Mosallaei
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A Thermostat‐Consistent Fully Coupled Molecular Dynamics—Generalized Fluctuating Hydrodynamics Model Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-25 Xinjian Liu; Ivan Korotkin; Zhonghao Rao; Sergey Karabasov
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Pseudo‐Waveform‐Selective Metasurfaces and their Limited Performance Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-25 Tomoyuki Nakasha; Sendy Phang; Hiroki Wakatsuchi
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Achieving Predictive Description of Negative Differential Resistance in Molecular Junctions Using a Range‐Separated Hybrid Functional Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-12 Srijana Bhandari; Atsushi Yamada; Austin Hoskins; Jameson Payne; Huseyin Aksu; Barry D. Dunietz
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Flexoelectric Poling of Functionally Graded Ferroelectric Materials Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-12 Saurav Sharma; Rajeev Kumar; Mohammad Talha; Rahul Vaish
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Time‐Dependent Density Functional Theory of Narrow Band Gap Semiconductors Using a Screened Range‐Separated Hybrid Functional Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-09 Dahvyd Wing; Jeffrey B. Neaton; Leeor Kronik
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Copper Dimer Anchored in g‐CN Monolayer as an Efficient Electrocatalyst for CO2 Reduction Reaction: A Computational Study Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-09 Cong Wang; Changyan Zhu; Min Zhang; Yun Geng; Zhongmin Su
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Explicit Dynamics of Diffuse Interface in Phase‐Field Model Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-09 Chao Yang; Houbing Huang; Wenbo Liu; Junsheng Wang; Jing Wang; Hasnain Mehdi Jafri; Yu Liu; Guomin Han; Haifeng Song; Long‐Qing Chen
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Dirac Fermions in Half‐Metallic Ferromagnetic Mixed Cr1−xMxPSe3 Monolayers Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-06 Juntao Yang; Yong Zhou; Yuriy Dedkov; Elena Voloshina
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Vibrational Spectra of the OH Radical in Water: Ab Initio Molecular Dynamics Simulations and Quantum Chemical Calculations Using Hybrid Functionals Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-05 Christina Apostolidou
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Nanophotonics: Hybrid Color Filters for Multispectral Imaging (Adv. Theory Simul. 11/2020) Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-05 Xin He; Yajing Liu; Paul Beckett; Md Hemayet Uddin; Ampalavanapillai Nirmalathas; Ranjith Rajasekharan Unnithan
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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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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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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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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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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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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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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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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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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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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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A Numerical Procedure to Evaluate Memory Effects in Non‐Equilibrium Coarse‐Grained Models Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-03 Hugues Meyer; Steffen Wolf; Gerhard Stock; Tanja Schilling
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Molecular Dynamics Simulations of Molten Magnesium Chloride Using Machine‐Learning‐Based Deep Potential Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-02 Wenshuo Liang; Guimin Lu; Jianguo Yu
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Double Atom Catalysts: Heteronuclear Transition Metal Dimer Anchored on Nitrogen‐Doped Graphene as Superior Electrocatalyst for Nitrogen Reduction Reaction Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-02 Guokui Zheng; Lei Li; Shaoyun Hao; Xingwang Zhang; Ziqi Tian; Liang Chen
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Carrier Scattering Mechanisms: Identification via the Scaling Properties of the Boltzmann Transport Equation Adv. Theory Simul. (IF 2.951) Pub Date : 2020-11-01 Saman Majdi; Viktor Djurberg; Nattakarn Suntornwipat; Markus Gabrysch; Jan Isberg
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Theoretical Analysis of a 2D Metallic/Semiconducting Transition‐Metal Dichalcogenide NbS2//WSe2 Hybrid Interface Adv. Theory Simul. (IF 2.951) Pub Date : 2020-10-27 Zahra Golsanamlou; Luca Sementa; Teresa Cusati; Giuseppe Iannaccone; Alessandro Fortunelli
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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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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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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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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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