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Comprehensive Quantum Chemical Characterization of the Astrochemically Relevant HCnH Chain Family: An Attempt to Aid Astronomical Observations Adv. Theory Simul. (IF 4.004) Pub Date : 2022-06-22 Ioan Bâldea
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A Graph-Based Lithium-Ion Battery Parameter Estimation Approach to Produce Diverse Synthetic Data Adv. Theory Simul. (IF 4.004) Pub Date : 2022-06-21 Janamejaya Channegowda, Yugendra Gowda Lachappa, Shefali Jagwani
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Surface Wrinkling versus Global Buckling Instabilities in Thin Film-Substrate Systems under Biaxial Loading: Direct 3D Numerical Simulations Adv. Theory Simul. (IF 4.004) Pub Date : 2022-06-21 Siavash Nikravesh, Donghyeon Ryu, Yu-Lin Shen
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Electronic Structure, Optical, and Elastic Properties of AgGaS2 Crystal: Theoretical Study Adv. Theory Simul. (IF 4.004) Pub Date : 2022-06-21 M. Ya. Rudysh, N. Y. Ftomyn, P. A. Shchepanskyi, G. L. Myronchuk, A. I. Popov, N. Lemée, V. Y. Stadnyk, M. G. Brik, M. Piasecki
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Structural Shrinking and Rotation Decrease Quasi Surface Tension for Polar CeO2(100) Adv. Theory Simul. (IF 4.004) Pub Date : 2022-06-21 Hui Zhou, Xin-Ping Wu, Xue-Qing Gong
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Machine Learning Accelerates Molten Salt Simulations: Thermal Conductivity of MgCl2-NaCl Eutectic Adv. Theory Simul. (IF 4.004) Pub Date : 2022-06-14 Wenshuo Liang, Guimin Lu, Jianguo Yu
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Predicting the Effects of Waning Vaccine Immunity Against COVID-19 through High-Resolution Agent-Based Modeling (Adv. Theory Simul. 6/2022) Adv. Theory Simul. (IF 4.004) Pub Date : 2022-06-10 Agnieszka Truszkowska, Lorenzo Zino, Sachit Butail, Emanuele Caroppo, Zhong-Ping Jiang, Alessandro Rizzo, Maurizio Porfiri
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Coupled Ionic–Electronic Charge Transport in Organic Neuromorphic Devices (Adv. Theory Simul. 6/2022) Adv. Theory Simul. (IF 4.004) Pub Date : 2022-06-10 Daniel Felder, Robert Femmer, Daniel Bell, Deniz Rall, Dirk Pietzonka, Sebastian Henzler, John Linkhorst, Matthias Wessling
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Modeling Time-Resolved Kinetics in Solids Induced by Extreme Electronic Excitation Adv. Theory Simul. (IF 4.004) Pub Date : 2022-06-05 Nikita Medvedev, Fedor Akhmetov, Ruslan A. Rymzhanov, Roman Voronkov, Alexander E. Volkov
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Spin-Transport through Van der Waals Heterojunctions Based on 2D-Ferromagnet and Transition Metal Dichalcogenides: A Study from First-Principles Calculations Adv. Theory Simul. (IF 4.004) Pub Date : 2022-06-02 Nayana Devaraj, Kartick Tarafder
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Continual Learning Electrical Conduction in Resistive-Switching-Memory Materials Adv. Theory Simul. (IF 4.004) Pub Date : 2022-06-02 Shao-Xiang Go, Qiang Wang, Bo Wang, Yu Jiang, Natasa Bajalovic, Desmond K. Loke
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Terahertz Transmission-Type Metasurface for the Linear and Circular Polarization Wavefront Manipulation Adv. Theory Simul. (IF 4.004) Pub Date : 2022-06-01 Jun Li, Yongzhi Cheng, Xiangcheng Li
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Fast and Accurate Determination of the Singlet–Triplet Gap in Donor–Acceptor and Multiresonance TADF Molecules by Using Hole–Hole Tamm–Dancoff Approximated Density Functional Theory Adv. Theory Simul. (IF 4.004) Pub Date : 2022-06-01 Kai-Lin Woon, Pavel A. Nikishau, Gjergji Sini
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Reliability Analysis Based on Mixture of Lindley Distributions with Artificial Neural Network Adv. Theory Simul. (IF 4.004) Pub Date : 2022-06-01 Anum Shafiq, Andaç Batur Çolak, Chetan Swarup, Tabassum Naz Sindhu, Showkat Ahmad Lone
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A Method for Locating the Real Roots of the Symbolic Quintic Equation Using Quadratic Equations Adv. Theory Simul. (IF 4.004) Pub Date : 2022-05-20 Emil M. Prodanov
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Data-Driven Investigation of the Synthesizability and Bandgap of Double Perovskite Halides Adv. Theory Simul. (IF 4.004) Pub Date : 2022-05-11 Joonchul Kim, Kyoungmin Min
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Optimization of Metamaterial-Based Solar Energy Absorber for Enhancing Solar Thermal Energy Conversion Using Artificial Intelligence Adv. Theory Simul. (IF 4.004) Pub Date : 2022-05-12 Shobhit K. Patel, Jaymit Surve, Vijay Katkar, Juveriya Parmar
A highly efficient psi-shaped solar energy absorber in the paper is developed. This structure is designed using titanium-based psi shaped resonator, SiO2 based substrate, and Tungsten metal-based base layer to achieve a near-perfect ultrawideband absorption spectrum under solar radiation. The average absorption of 97.04% is achieved in the observed range including the ultraviolet to mid-infrared regimes
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Aerodynamic and Acoustic Simulations of Thick Flatback Airfoils Employing High Order DES Methods Adv. Theory Simul. (IF 4.004) Pub Date : 2022-05-12 Galih Bangga, Ferdinand Seel, Thorsten Lutz, Timo Kühn
The results of high fidelity aerodynamic and acoustic computations of thick flatback airfoils are reported in the present paper. The studies are conducted on a flatback airfoil having a relative thickness of 30% with the blunt trailing edge thickness of 10% relative to chord. Delayed Detached-Eddy Simulation (DDES) approaches in combination with high order (5th) flux discretization WENO (Weighted Essentially
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How to Compute the Contact Angle inside an Opaque Capillary Tube: A Universal Equation (Adv. Theory Simul. 5/2022) Adv. Theory Simul. (IF 4.004) Pub Date : 2022-05-12 Kaiqi Zhao, Lidong Sun
How to Compute the Contact Angle inside an Opaque Capillary Tube
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Predicting the Probability of Observation of Arbitrary Graphene Oxide Nanoflakes Using Artificial Neural Networks (Adv. Theory Simul. 5/2022) Adv. Theory Simul. (IF 4.004) Pub Date : 2022-05-12 Benyamin Motevalli, Lachlan Hyde, Bronwyn L. Fox, Amanda S. Barnard
Predicting the Probability of Observation of Arbitrary Graphene Oxide Nanoflakes Using Artificial Neural Networks
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London Dispersion-Corrected Density Functionals Applied to van der Waals Stacked Layered Materials: Validation of Structure, Energy, and Electronic Properties Adv. Theory Simul. (IF 4.004) Pub Date : 2022-05-06 Birkan Emrem, Roman Kempt, Kati Finzel, Thomas Heine
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A New Enthalpy of Formation Test Set Designed for Organic Fluorine Containing Compounds Adv. Theory Simul. (IF 4.004) Pub Date : 2022-05-06 Yitao Si, Yingzhe Liu, Weipeng Lai, Yiding Ma, Jinwen Shi, Bozhou Wang, Maochang Liu, Tao Yu
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A Decreasing Scaling Transition Scheme from Adam to SGD Adv. Theory Simul. (IF 4.004) Pub Date : 2022-04-27 Kun Zeng, Jinlan Liu, Zhixia Jiang, Dongpo Xu
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Electronic and Magnetic Properties of The Graphene/RE/Ni(111) (RE: La, Yb) Intercalation-Like Interfaces: A DFT Analysis Adv. Theory Simul. (IF 4.004) Pub Date : 2022-04-30 Qilin Guo, Roman Ovcharenko, Beate Paulus, Yuriy Dedkov, Elena Voloshina
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SOD-YOLO: A Small Target Defect Detection Algorithm for Wind Turbine Blades Based on Improved YOLOv5 Adv. Theory Simul. (IF 4.004) Pub Date : 2022-04-26 Rui Zhang, Chuanbo Wen
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Establishment of Fuzzy Langmuir Adsorption Model and Prediction of Chromatographic Behavior Adv. Theory Simul. (IF 4.004) Pub Date : 2022-04-25 Shoujiang Li, Shaoyan Wang
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Theoretical Study on Thermoelectric Performance of N-Type Mg3(Sb,Bi)2 Single Crystal for Cooling or Power Generation Adv. Theory Simul. (IF 4.004) Pub Date : 2022-04-15 Juan Li, Shuai Zhang, Shuqi Zheng, Kai Han, Bing Sun, Zuozhang Bi, Xinle Wang
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Hourly Work of 3D Microstructural Visualization of Dual Phase Steels by SliceGAN Adv. Theory Simul. (IF 4.004) Pub Date : 2022-04-15 Keiya Sugiura, Toshio Ogawa, Yoshitaka Adachi
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Iterative Dynamic Programming Strategy for Electric Vehicle Battery Thermal Management Optimization Adv. Theory Simul. (IF 4.004) Pub Date : 2022-04-14 Yan Ma, Jiayi Li
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Efficient Prediction of Grain Boundary Energies from Atomistic Simulations via Sequential Design Adv. Theory Simul. (IF 4.004) Pub Date : 2022-04-14 Martin Kroll, Timo Schmalofski, Holger Dette, Rebecca Janisch
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Programmable Bidirectional Mechanical Metamaterial with Tunable Stiffness and Frictional Energy Dissipation Adv. Theory Simul. (IF 4.004) Pub Date : 2022-04-14 Aaron McCrary, Mohammad Saber Hashemi, Azadeh Sheidaei
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Combining Both Acceptorless Dehydrogenation and Borrowing Hydrogen Mechanisms in One System as Described by DFT Calculations Adv. Theory Simul. (IF 4.004) Pub Date : 2022-04-12 Alessandra Cicolella, Massimo C. D'Alterio, Josep Duran, Sílvia Simon, Giovanni Talarico, Albert Poater
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Intrinsic Valley Polarization in Computationally Discovered Two-Dimensional Ferrovalley Materials: LaI2 and PrI2 Monolayers (Adv. Theory Simul. 4/2022) Adv. Theory Simul. (IF 4.004) Pub Date : 2022-04-11 Abhishek Sharan, Nirpendra Singh
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Impacts of Export Restrictions on the Global Personal Protective Equipment Trade Network During COVID-19 (Adv. Theory Simul. 4/2022) Adv. Theory Simul. (IF 4.004) Pub Date : 2022-04-11 Yang Ye, Qingpeng Zhang, Zhidong Cao, Frank Youhua Chen, Houmin Yan, H. Eugene Stanley, Daniel Dajun Zeng
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Density Functional Theory-Based Calculations for 2D Hexagonal Lanthanide Metals Adv. Theory Simul. (IF 4.004) Pub Date : 2022-04-10 Akanksha Ashok Sangolkar, Sakshi Jha, Ravinder Pawar
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Numerical Simulation of n-MoSe2/p-Si Solar Cells by AFORS-HET Adv. Theory Simul. (IF 4.004) Pub Date : 2022-04-10 Yuheng Shen, Meng Yu, Ruiming Huang, Qijin Cheng
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Quasi-1D Antiferroelectricity in Centrosymmetric CsTaS3 Crystal Adv. Theory Simul. (IF 4.004) Pub Date : 2022-04-06 Jie Bie, Jian Zhou, Wei Fa
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Are Asymmetric SAM-Induced Work Function Modifications Relevant for Real Molecular Rectifiers? Adv. Theory Simul. (IF 4.004) Pub Date : 2022-04-05 Ioan Bâldea
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Topology Optimization of Phononic Dirac-Like Cones and Topological Insulators with On-Demand Operation Frequencies Adv. Theory Simul. (IF 4.004) Pub Date : 2022-04-05 Yafeng Chen, Di Chen, Baoshou Liu
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Understanding the Origin of the Particularly Small and Anisotropic Thermal Expansion of MOF-74 Adv. Theory Simul. (IF 4.004) Pub Date : 2022-04-05 Tomas Kamencek, Benedikt Schrode, Roland Resel, Raffaele Ricco, Egbert Zojer
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Modeling and Experimental Verification of Surface Roughness for Grinding Monocrystalline Silicon Lens Adv. Theory Simul. (IF 4.004) Pub Date : 2022-04-04 Fanxuan Yang, Yuli Sun, Yaji Wang, Honglei Mo, Limin Zhu, Hang Yuan, Bo Lu, Guiguan Zhang, Dunwen Zuo
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Optimal Design of Surface Relief Grating for High-Resolution Two-Photon Interference Lithography Adv. Theory Simul. (IF 4.004) Pub Date : 2022-03-31 Jinseong Ahn, Junyong Park
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Coding-Feeding Metasurface for Diffusion and Dual-Band Emission Adv. Theory Simul. (IF 4.004) Pub Date : 2022-03-31 Guo Shuai Huang, Si Jia Li, Zhuo Yue Li, Xiao Bin Liu, Liao Ri Ji Di, Xiang Yu Cao
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Influence of Dimensionality on the Charge Density Wave Phase of 2H-TaSe2 Adv. Theory Simul. (IF 4.004) Pub Date : 2022-03-30 Sugata Chowdhury, Albert F. Rigosi, Heather M. Hill, Andrew Briggs, David B. Newell, Helmuth Berger, Angela R. Hight Walker, Francesca Tavazza
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A New Stable, Explicit, Third-Order Method for Diffusion-Type Problems Adv. Theory Simul. (IF 4.004) Pub Date : 2022-03-25 Endre Kovács, Ádám Nagy, Mahmoud Saleh
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Strain Engineering of Energy Storage Performance in Relaxor Ferroelectric Thin Film Capacitors Adv. Theory Simul. (IF 4.004) Pub Date : 2022-03-16 Shiqi Xu, Xiaoming Shi, Hao Pan, Rongzhen Gao, Jing Wang, Yuanhua Lin, Houbing Huang
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MolNet-3D: Deep Learning of Molecular Representations and Properties from 3D Topography Adv. Theory Simul. (IF 4.004) Pub Date : 2022-03-16 Yuanbin Liu, Weixiang Hong, Bingyang Cao
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Toward Optimal False Data Injection Attack against Self-Triggered Model Predictive Controllers Adv. Theory Simul. (IF 4.004) Pub Date : 2022-03-13 Ning He, Kai Ma, Ruoxia Li
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Conductive Tracks in Carbon Implanted Titania Nanotubes: Atomic-Scale Insights from Experimentally Based Ab Initio Molecular Dynamics Modeling Adv. Theory Simul. (IF 4.004) Pub Date : 2022-03-11 Alexander Holm, Astrid Kupferer, Stephan Mändl, Andriy Lotnyk, Stefan G. Mayr
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Quantum Analog Annealing of Gain-Dissipative Ising Machine Driven by Colored Gaussian Noise (Adv. Theory Simul. 3/2022) Adv. Theory Simul. (IF 4.004) Pub Date : 2022-03-10 Zhiqiang Liao, Kaijie Ma, Md Shamim Sarker, Siyi Tang, Hiroyasu Yamahara, Munetoshi Seki, Hitoshi Tabata
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Controlling Chemical Waves by Transforming Transient Mass Transfer (Adv. Theory Simul. 3/2022) Adv. Theory Simul. (IF 4.004) Pub Date : 2022-03-10 Zeren Zhang, Liujun Xu, Jiping Huang
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Toward Structural Learning and Enhanced YOLOv4 Network for Object Detection in Optical Remote Sensing Images Adv. Theory Simul. (IF 4.004) Pub Date : 2022-03-09 Kun Wang, Maozhen Liu
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Real-Time and Image-Based AQI Estimation Based on Deep Learning Adv. Theory Simul. (IF 4.004) Pub Date : 2022-03-08 Qiang Zhang, Lifeng Tian, Fengchen Fu, Huanyu Wu, Wei Wei, Xueyan Liu
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Functionalization Enhancement on Interfacial Properties Between Graphene and ZnO NW/Epoxy: A Molecular Dynamics Simulation Study Adv. Theory Simul. (IF 4.004) Pub Date : 2022-03-07 Parisa Marashizadeh, Mohammad Abshirini, Mrinal Saha, Liangliang Huang, Yingtao Liu
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Deterministic Robust Planning and Probabilistic Techno-Economic Assessment of a Sector Coupled Community Energy System Adv. Theory Simul. (IF 4.004) Pub Date : 2022-03-03 Nishant Kumar, Kumari Namrata, Akshit Samadhiya
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Tunable Bandgap Design of Soft Phononic Crystals Using Topology Optimization Adv. Theory Simul. (IF 4.004) Pub Date : 2022-02-27 Yangjun Luo, Yan Li
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g-C3N4-Supported Metal-Pair Catalysts toward Efficient Electrocatalytic Nitrogen Reduction: A Computational Evaluation Adv. Theory Simul. (IF 4.004) Pub Date : 2022-02-26 Zeyun Zhang, Xuefei Xu
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Modeling the Performance of Dy3+-Based Boltzmann Thermometers by the Judd–Ofelt Theory Adv. Theory Simul. (IF 4.004) Pub Date : 2022-02-26 Ana Martinović, Miroslav D. Dramićanin, Aleksandar Ćirić
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Jumping Motion Based on Momentum Optimization Control and Differential Dynamic Programming for a Multilocomotion Robot Adv. Theory Simul. (IF 4.004) Pub Date : 2022-02-24 Guoshuai Liu, Zhiguo Lu, Ruchao Wang, Haibin Zhao, Chong Liu, Xinhao Shi
更新日期：2022-06-23
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