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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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Redox Flow Batteries: Machine Learning Coupled Multi‐Scale Modeling for Redox Flow Batteries (Adv. Theory Simul. 2/2020) Adv. Theory Simul. (IF 2.951) Pub Date : 2020-02-17 Jie Bao; Vijayakumar Murugesan; Carl Justin Kamp; Yuyan Shao; Litao Yan; Wei Wang
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A Bilayer Plasmonic Metasurface for Polarization‐Insensitive Bidirectional Perfect Absorption Adv. Theory Simul. (IF 2.951) Pub Date : 2020-01-13 Zhancheng Li; Wenwei Liu; Chengchun Tang; Hua Cheng; Zhi Li; Yuebian Zhang; Junjie Li; Shuqi Chen; Jianguo Tian
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Glass Transition and Crystallization in Hexagonal Boron Nitride: Crucial Role of Orientational Order Adv. Theory Simul. (IF 2.951) Pub Date : 2019-11-18 R. Ravinder; Prateet Garg; N. M. Anoop Krishnan
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Machine Learning Coupled Multi‐Scale Modeling for Redox Flow Batteries Adv. Theory Simul. (IF 2.951) Pub Date : 2019-11-18 Jie Bao; Vijayakumar Murugesan; Carl Justin Kamp; Yuyan Shao; Litao Yan; Wei Wang
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Suppression of Concentration Quenching in Ortho‐Substituted Thermally Activated Delayed Fluorescence Emitters Adv. Theory Simul. (IF 2.951) Pub Date : 2019-12-04 Hadi Abroshan; Eunkyung Cho; Veaceslav Coropceanu; Jean‐Luc Brédas
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Feature Engineering of Solid‐State Crystalline Lattices for Machine Learning Adv. Theory Simul. (IF 2.951) Pub Date : 2019-12-15 Timothy Cox; Benyamin Motevalli; George Opletal; Amanda S. Barnard
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Predicting Thermal Properties of Crystals Using Machine Learning Adv. Theory Simul. (IF 2.951) Pub Date : 2019-12-17 Sherif Abdulkader Tawfik; Olexandr Isayev; Michelle J. S. Spencer; David A. Winkler
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Interatomic Potential Model Development: Finite‐Temperature Dynamics Machine Learning Adv. Theory Simul. (IF 2.951) Pub Date : 2019-12-17 Jiaqi Wang; Seungha Shin; Sangkeun Lee
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Multi‐Layer Feature Selection Incorporating Weighted Score‐Based Expert Knowledge toward Modeling Materials with Targeted Properties Adv. Theory Simul. (IF 2.951) Pub Date : 2020-01-15 Yue Liu; Jun‐Ming Wu; Maxim Avdeev; Si‐Qi Shi
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Electronic Transport Inhibiting of Carbon Nanotubes by 5f Elements Adv. Theory Simul. (IF 2.951) Pub Date : 2020-01-15 Jia Wang; Kui Gong; Feifei Lu; Weiyu Xie; Yu Zhu; Zhigang Wang
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Molecular Mechanisms of DNA Replication and Repair Machinery: Insights from Microscopic Simulations. Adv. Theory Simul. (IF 2.951) Pub Date : 2019-02-12 Christopher Maffeo,Han-Yi Chou,Aleksei Aksimentiev
Reproduction, the hallmark of biological activity, requires making an accurate copy of the genetic material to allow the progeny to inherit parental traits. In all living cells, the process of DNA replication is carried out by a concerted action of multiple protein species forming a loose protein-nucleic acid complex, the replisome. Proofreading and error correction generally accompany replication
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