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Phosgene Gas Sensing of Ti2CT2 (T = F−, O−, OH−) MXenes Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-19 Siby Thomas; Mohsen Asle Zaeem
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High‐Resolution Agent‐Based Modeling of COVID‐19 Spreading in a Small Town Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-18 Agnieszka Truszkowska; Brandon Behring; Jalil Hasanyan; Lorenzo Zino; Sachit Butail; Emanuele Caroppo; Zhong‐Ping Jiang; Alessandro Rizzo; Maurizio Porfiri
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Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111) Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-14 Karen Fidanyan; Ikutaro Hamada; Mariana Rossi
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Last‐Passage Algorithm for Charge Distribution Over a Finite Region Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-14 Hoseung Jang; James Given; Unjong Yu; Chi‐Ok Hwang
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Structural, Topological, and Superconducting Properties of Two‐Dimensional Tellurium Allotropes from Ab Initio Predictions Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-14 Chunxiang Zhao; Xiaolin Cai; Liangliang Liu; Chengyan Liu; Zaiping Zeng; Chunyao Niu; Congxin Xia; Yu Jia
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Resistance Theory of General 2 × n Resistor Networks Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-14 Yi‐Tian Zhang; Xuan Hu; Hai‐Xiang Chen; Ming‐Yue Wang; Wan‐Jiao Chen; Xin‐Yu Fang; Zhi‐Zhong Tan
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Robust Effective‐Medium Characteristics of Bianisotropic Reflective Metasurfaces based on Field‐Circuit Combined Analysis Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-14 Feng‐Yuan Han; Li‐Zheng Yin; Chao‐Hai Du; Pu‐Kun Liu
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Tunable Positive/Negative Young's Modulus in Graphene‐Based Metamaterials Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-14 Feng Lin; Yang Xiang; Hui‐Shen Shen
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Phase Transitions: Explicit Dynamics of Diffuse Interface in Phase‐Field Model (Adv. Theory Simul. 1/2021) Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-14 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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Making an Impact Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-14 Stefan Spiegel
Since its launch only three years ago, our journal Advanced Theory and Simulations (ATS) has quickly developed into a fully fledged publication platform for the highest‐quality research work on theoretical methods, modeling, and simulation approaches in all areas of natural science and medicine. In this context we were especially happy that ATS was accepted into the Web of Science (Clarivate Analytics)
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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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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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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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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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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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Bilayer Tellurene: A Potential p‐Type Channel Material for Sub‐10 nm Transistors Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-12 Qiuhui Li; Lin Xu; Shiqi Liu; Jie Yang; Shibo Fang; Ying Li; Jiachen Ma; Zhiyong Zhang; Ruge Quhe; Jinbo Yang; Jing Lu
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Challenges and Opportunities in Simulations and Computer Experiments in Industrial Statistics: An Industry 4.0 Perspective Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-12 Ron S. Kenett; Grazia Vicario
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Monolithic‐Integrated Multiplexed Devices Based on Metasurface‐Driven Guided Waves Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-12 Yingli Ha; Yinghui Guo; Mingbo Pu; Xiong Li; Xiaoliang Ma; Zuojun Zhang; Xiangang Luo
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Strain‐Induced Interlayer Parallel‐to‐Antiparallel Magnetic Transitions of Twisted Bilayers Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-12 Jian‐Jun Wang; Tian‐Nan Yang; Bo Wang; Mark S. Rzchowski; Chang‐Beom Eom; Long‐Qing Chen
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Enhancing Cationic Drug Delivery with Polymeric Carriers: The Coulomb‐pH Switch Approach Adv. Theory Simul. (IF 2.951) Pub Date : 2020-12-21 Sergio De Luca; Jennifer Treny; Fan Chen; Prasenjit Seal; Martina H. Stenzel; Sean C. Smith
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Enhanced Sampling Path Integral Methods Using Neural Network Potential Energy Surfaces with Application to Diffusion in Hydrogen Hydrates Adv. Theory Simul. (IF 2.951) Pub Date : 2020-12-18 Joseph R. Cendagorta; Hengyuan Shen; Zlatko Bačić; Mark E. Tuckerman
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High‐Performance Spin Filters and Spin Field Effect Transistors Based on Bilayer VSe2 Adv. Theory Simul. (IF 2.951) Pub Date : 2020-12-16 Baochun Wu; Ruge Quhe; Jie Yang; Shiqi Liu; Junjie Shi; Jing Lu; Honglin Du
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Predicting Vibrational Spectroscopy for Flexible Molecules and Molecules with Non‐Idle Environments Adv. Theory Simul. (IF 2.951) Pub Date : 2020-12-16 Barbara Kirchner; Jan Blasius; Lars Esser; Werner Reckien
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Device Design of Doping‐Controlled Homojunction Perovskite Solar Cells Omitting HTL and Exceeding 25% Efficiency Adv. Theory Simul. (IF 2.951) Pub Date : 2020-12-13 Lingyan Lin; Ping Li; Zhenjing Kang; Hao Xiong; Yiting Chen; Qiong Yan; Linqin Jiang; Yu Qiu
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Accelerating Heterogeneous Multiscale Simulations of Advanced Materials Properties with Graph‐Based Clustering Adv. Theory Simul. (IF 2.951) Pub Date : 2020-12-10 Maxime Vassaux; Krishnakumar Gopalakrishnan; Robert C. Sinclair; Robin. A. Richardson; Peter V. Coveney
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Deep Mining of Subtle Differences in Cell Morphology via Deep Learning Adv. Theory Simul. (IF 2.951) Pub Date : 2020-12-10 Yunfan Xue; Jing Wang; Kefeng Ren; Jian Ji
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Metal–Organic Frameworks: On the Role of Enthalpic and Entropic Contributions to the Conformational Free Energy Landscape of MIL‐101(Cr) Secondary Building Units (Adv. Theory Simul. 12/2020) Adv. Theory Simul. (IF 2.951) Pub Date : 2020-12-07 Loukas Kollias; David C. Cantu; Vassiliki‐Alexandra Glezakou; Roger Rousseau; Matteo Salvalaglio
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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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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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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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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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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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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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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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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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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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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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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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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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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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