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Improving the Recombination Losses by the Inclusion of Bi-HTM (CuO/Silicon) Layers for Formamidinium Tin-Based Perovskite Solar Cells Adv. Theory Simul. (IF 4.105) Pub Date : 2023-05-28 M. Jamil, Rasmiah S. Almufarij, Adnan Ali, Arslan Ashfaq, Khalid Mahmood, Mohamed Abdelsabour Fahmy, Michael M. Sabugaa, Rania Saleh Alqurashi, Elsammani Ali Shokralla, Obaidallah A. Algethami
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Design of a D–Di–π–A Architecture with Different Auxiliary Donors for Dye-Sensitized Solar Cells: Density Functional Theory/Time-Dependent-Density Functional Theory Study of the Effect of Secondary Donors Adv. Theory Simul. (IF 4.105) Pub Date : 2023-05-25 Ahmed Azaid, Rchid Kacimi, Marwa Alaqarbeh, Marzouk Raftani, Tayeb Abram, Abdelouahid Sbai, Tahar Lakhlifi, Mohammed Bouachrine
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Chaotic Time Series Prediction of Multi-Dimensional Nonlinear System Based on Bidirectional LSTM Model Adv. Theory Simul. (IF 4.105) Pub Date : 2023-05-24 Luyao Wang, Liming Dai
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Capacity Consistency Prediction and Process Parameter Optimization of Lithium-Ion Battery based on Neural Network and Particle Swarm Optimization Algorithm Adv. Theory Simul. (IF 4.105) Pub Date : 2023-05-23 Youjun Han,, Hongyuan Yuan, Ying Shao, Jin Li, Xuejie Huang
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An Intelligent, User-Inclusive Pipeline for Organic Semiconductor Design Adv. Theory Simul. (IF 4.105) Pub Date : 2023-05-23 Daniel M. Packwood, Yu Kaneko, Daiji Ikeda, Mitsuru Ohno
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Photoelectric Performance of Several Dithienoheterocycles Dyes and Nanocomposite of Dyes/Graphene Quantum Dots for DSSCs Adv. Theory Simul. (IF 4.105) Pub Date : 2023-05-21 Dehao Sun, Canpu Yang, Tao Liu, Yuanzuo Li
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CsPbI3 Based All-Inorganic Perovskite Solar Cells: Further Performance Enhancement of the Electron Transport Layer-Free Structure from Device Simulation Adv. Theory Simul. (IF 4.105) Pub Date : 2023-05-16 Zhiwei Qin, Hao Zhou, Site Li, Junxin Xiang, Ziyu Guan, Hai Zhang, Xinxia Ma, Meilin Zhang, Jiang Wu, Haoyan Yang
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Dynamical Numerical Model of the Molluscan Radula in its Interaction with the Substrate and Food Particles Adv. Theory Simul. (IF 4.105) Pub Date : 2023-05-16 Alexander E. Filippov, Stanislav N. Gorb, Alexander E. Kovalev, Wencke Krings
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Modeling SARS-CoV-2 True Infections in Catalonia through a Digital Twin Adv. Theory Simul. (IF 4.105) Pub Date : 2023-05-12 Pau Fonseca i Casas, Joan Garcia i Subirana, Victor Garcia i Carrasco
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XO2 (X = Pd, Pt) Monolayers: A Promising Thermoelectric Materials Adv. Theory Simul. (IF 4.105) Pub Date : 2023-05-12 Aadil Fayaz Wani, Lokanath Patra, Marutheeswaran Srinivasan, Jaspal Singh, Shaimaa A. M. Abdelmohsen, Meznah M. Alanazi, Shobhna Dhiman, Kulwinder Kaur
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Dynamical Stability and Physical Properties of Fe Dihalide Nanowires Adv. Theory Simul. (IF 4.105) Pub Date : 2023-05-12 José Mejía-López, Sinhué López-Moreno, Johann Mazo-Zuluaga, Pricila Betbirai Romero-Vázquez, José Luis Morán-López
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Closed-Loop Control of Front Speed During Frontal Polymerization of Dicyclopentadiene—A Numerical Study Adv. Theory Simul. (IF 4.105) Pub Date : 2023-05-10 Grayson Schaer, Timothy Bretl
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Numerical Investigation of Flow Patterns and Mixing Characteristics in a 3D Micromixer with Helical Elements over Wide Reynolds Numbers (Adv. Theory Simul. 5/2023) Adv. Theory Simul. (IF 4.105) Pub Date : 2023-05-10 Bo Liu, Chaozhan Chen, Bin Ran, Liuyong Shi, Jiashen Wei, Jing Jin, Yonggang Zhu
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Exciton States of Azobenzene Aggregates: A First-Principles Study (Adv. Theory Simul. 5/2023) Adv. Theory Simul. (IF 4.105) Pub Date : 2023-05-10 Evgenii Titov, Alkit Beqiraj
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Machine Learning-Enabled Virtual Screening with Multiple Protein Structures toward the Discovery of Novel JAK3 Inhibitors: Integration of Molecular Docking, Pharmacophore, and Naïve Bayesian Classification Adv. Theory Simul. (IF 4.105) Pub Date : 2023-05-07 Jingyu Zhu, Jingyu Sun, Lei Jia, Lei Xu, Yanfei Cai, Yun Chen, Jian Jin
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A One-Stage Deep Learning Model for Industrial Defect Detection Adv. Theory Simul. (IF 4.105) Pub Date : 2023-05-07 Zhaoguo Li, Xiumei Wei, M. Hassaballah, Xuesong Jiang
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2D Semiconducting Polymers Based on Aromatic 1,5-Diheterocines with Oxygen and Nitrogen Adv. Theory Simul. (IF 4.105) Pub Date : 2023-05-05 Ruslan Kevorkyants
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Kinetic Properties of Oxygen Evolution Reaction Catalysis in Hematite Adv. Theory Simul. (IF 4.105) Pub Date : 2023-05-05 Nadav Snir, Maytal Caspary Toroker
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Analysis of Si Back-Contact for Chalcogenide Perovskite Solar Cells Based on BaZrS3 Using SCAPS-1D Adv. Theory Simul. (IF 4.105) Pub Date : 2023-05-05 Biswajit Barman, Sarang Ingole
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Calculation Model of Contact Load and Axial Stiffness of Planetary Thread Roller Bearing Based on Direct Stiffness Method Adv. Theory Simul. (IF 4.105) Pub Date : 2023-05-05 Zhijie Xie, Yu Wang, Hao Zhan, Wenjian Xie, Jixian Deng, Di Yu, Jihui Yin
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Cocrystal Growth in Organic Semiconductor Thin Films: Simulation of Pentacene, Perfluoropentacene, and Their 1:1 Blend Deposited On Graphite Adv. Theory Simul. (IF 4.105) Pub Date : 2023-04-28 Emilio Lorini, Lorenzo Soprani, Luca Muccioli
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Particle and Heavy Ion Transport Code System-Based Microdosimetry for the Development of Boron Agents for Boron Neutron Capture Therapy Adv. Theory Simul. (IF 4.105) Pub Date : 2023-04-28 Takafumi Shigehira, Tadashi Hanafusa, Kazuyo Igawa, Tomonari Kasai, Shuichi Furuya, Hisakazu Nishimori, Yoshinobu Maeda, Hiroyuki Michiue, Atsushi Fujimura
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TRACE-Omicron: Policy Counterfactuals to Inform Mitigation of COVID-19 Spread in the United States Adv. Theory Simul. (IF 4.105) Pub Date : 2023-04-28 David O'Gara, Samuel F. Rosenblatt, Laurent Hébert-Dufresne, Rob Purcell, Matt Kasman, Ross A. Hammond
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Evacuation Simulation of a Passenger Ship Fire Based on a Modified Cellular Automaton Adv. Theory Simul. (IF 4.105) Pub Date : 2023-04-28 Linfan Liu, Huajun Zhang, Jun Shi, Jianning Geng
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Tuning of the Electronic and Optical Properties of Monolayer GaSe Via Strain Adv. Theory Simul. (IF 4.105) Pub Date : 2023-04-28 Vo Khuong Dien, Nguyen Thi Han, Wei Bang-Li, Kuang-I Lin, Ming-Fa Lin
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Ultrathin and Ultra-Broadband Terahertz Single-Layer Metasurface Based on Double-Arrow-Shaped Resonator Structure for Full-Space Wavefront Manipulation Adv. Theory Simul. (IF 4.105) Pub Date : 2023-04-25 Dongru Yang, Yongzhi Cheng, Hui Luo, Fu Chen, Ling Wu
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Effects of Opposite Atoms on Electronic Structure and Optical Absorption of Two-Dimensional Hexagonal Boron Nitride Adv. Theory Simul. (IF 4.105) Pub Date : 2023-04-23 You-Zhao Lan
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Machine Learning-Assisted Discovery of 2D Perovskites with Tailored Bandgap for Solar Cells Adv. Theory Simul. (IF 4.105) Pub Date : 2023-04-23 Yushu Shen, Junya Wang, Xiaobo Ji, Wencong Lu
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State of Charge Estimation for Lithium-Ion Batteries Based on an Adaptive Fractional-Order Cubature Kalman Filter Adv. Theory Simul. (IF 4.105) Pub Date : 2023-04-23 Haoyu Chai, Zhe Gao, Yue Miao, Zhiyuan Jiao
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Application of n-Polysilicon Rear Emitter for High-Efficiency p-TOPCon Solar Cells Adv. Theory Simul. (IF 4.105) Pub Date : 2023-04-21 Muhammad Quddamah Khokhar, Hasnain Yousuf, Xinyi Fan, Seungyong Han, Youngkuk Kim, Suresh Kumar Dhungel, Junsin Yi
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MC-KV: A Prognosis-Oriented Classifier Based on Semi-Supervised Learning for Molecular Subtyping of Colorectal Cancer Adv. Theory Simul. (IF 4.105) Pub Date : 2023-04-18 Liyi Bai, Fanqin Bu, Xiangji Li, Xiaohan Yang, Shuilong Guo, Li Min, Shutian Zhang
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Application of Newly Designed Y-Series Nonfullerene Acceptors for High-Efficient Organic Solar Cells Adv. Theory Simul. (IF 4.105) Pub Date : 2023-04-17 Sheik Haseena, Mahesh Kumar Ravva
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Simulation of NOx and COx Gas Sensor based on Pristine Armchair Stanene Nanoribbon Adv. Theory Simul. (IF 4.105) Pub Date : 2023-04-17 Mahboobeh Amiri Fadardi, Tayebeh Movlarooy
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Guided Wave Tomography of Surface Defects Based on the Method of Moments Adv. Theory Simul. (IF 4.105) Pub Date : 2023-04-17 Zhi Qian, Bin Wang, Yinghong Zhang, Songhao Wang, Peng Li, Zhenghua Qian, Iren Kuznetsova
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Bending Effect on the Electronic Properties and Nonlinear Optical Responses of Linear Porphyrin Oligomer Adv. Theory Simul. (IF 4.105) Pub Date : 2023-04-17 Yangyang Hu, Lu Han, Danting Li, Hong Yu, Guiling Zhang, Weiqi Li, Wei Quan Tian
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Fermi Surface Topology and Rashba-Edelstein Charge-Spin Conversion in Lead-Halide Perovskites Adv. Theory Simul. (IF 4.105) Pub Date : 2023-04-16 Alessio Filippetti, Payal Wadhwa, Claudia Caddeo, Alessandro Mattoni
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Artificial Intelligence Guided Studies of van der Waals Magnets Adv. Theory Simul. (IF 4.105) Pub Date : 2023-04-16 Trevor David Rhone, Romakanta Bhattarai, Haralambos Gavras, Bethany Lusch, Misha Salim, Marios Mattheakis, Daniel T. Larson, Yoshiharu Krockenberger, Efthimios Kaxiras
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ω-Graphene: A Graphene Allotrope with Desirable Auxeticity and Dirac Cone Adv. Theory Simul. (IF 4.105) Pub Date : 2023-04-14 Yan Gao, Yan Liu, Da Li
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Machine Learning-Assisted Clustering of Nanoparticle-Binding Peptides and Prediction of Their Properties Adv. Theory Simul. (IF 4.105) Pub Date : 2023-04-14 Kenry
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Unconstrained Machine Learning Screening for New Li-Ion Cathode Materials Enhanced by Class Balancing Adv. Theory Simul. (IF 4.105) Pub Date : 2023-04-14 Filip Dinic, Oleksandr Voznyy
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First-Principles Density Functional Theory and Machine Learning Technique for the Prediction of Water Adsorption Site on PtPd-Based High-Entropy-Alloy Catalysts (Adv. Theory Simul. 4/2023) Adv. Theory Simul. (IF 4.105) Pub Date : 2023-04-12 Meena Rittiruam, Sorawee Setasuban, Jakapob Noppakhun, Tinnakorn Saelee, Annop Ektarawong, Nuttanon Aumnongpho, Suphawich Boonchuay, Patcharaporn Khajondetchairit, Supareak Praserthdam, Björn Alling, Piyasan Praserthdam
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Multiple Orbital Angular Momentum Beams with High-Purity of Transmission-Coding Metasurface (Adv. Theory Simul. 4/2023) Adv. Theory Simul. (IF 4.105) Pub Date : 2023-04-12 Xiaobin Liu, Sijia Li, Chengyuan He, Zhuoyue Li, Guoshuai Huang, Xiangyu Cao
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FBP-CNN: A Direct PET Image Reconstruction Network for Flow Visualization Adv. Theory Simul. (IF 4.105) Pub Date : 2023-03-25 Ruiqi Fang, Ruipeng Guo, Min Zhao, Min Yao
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Regulating Polaron Transport Regime via Heterojunction Engineering in Cove-Type Graphene Nanoribbons Adv. Theory Simul. (IF 4.105) Pub Date : 2023-03-16 Tiago de Sousa Araújo Cassiano, Luiz Antônio Ribeiro Júnior, Geraldo Magela e Silva, Pedro Henrique de Oliveira Neto
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Exciton States of Azobenzene Aggregates: A First-Principles Study Adv. Theory Simul. (IF 4.105) Pub Date : 2023-03-20 Evgenii Titov, Alkit Beqiraj
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Concurrent Characterization of Surface Diffusion and Intermixing of Ge on Si: A Classical Molecular Dynamics Study Adv. Theory Simul. (IF 4.105) Pub Date : 2023-03-16 Luis Martín-Encinar, Luis Alberto Marqués, Iván Santos, Pedro López, Lourdes Pelaz
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A Simulation Investigation on the Dynamic Behavior of Wheelset Bearings Caused by Wheel Diameter Difference Adv. Theory Simul. (IF 4.105) Pub Date : 2023-03-12 Cai Yi, Jingyuan Wang, Xiaokang Liao, Yi Zhang, Jianhui Lin
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General Model for Charge Carriers Transport in Electrolyte-Gated Transistors Adv. Theory Simul. (IF 4.105) Pub Date : 2023-03-12 Marcos Luginieski, Marlus Koehler, José P. M. Serbena, Keli F. Seidel
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Enabling Perovskite Solar Cell Omnidirectional Light Utilizing Via Trapping Technology Adv. Theory Simul. (IF 4.105) Pub Date : 2023-03-12 Weijian Wang, Gang Yu, Sanam Attique
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Continuum Modeling with Functional Lennard–Jones Parameters for DNA-Graphene Interactions Adv. Theory Simul. (IF 4.105) Pub Date : 2023-03-12 Kyle Stevens, Ngamta Thamwattana, Thien Tran-Duc
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Self Assembly of Patchy Anisotropic Particle Forming Free Standing Monolayer Film (Adv. Theory Simul. 3/2023) Adv. Theory Simul. (IF 4.105) Pub Date : 2023-03-10 Vikki Anand Varma, Kritika, Jaskaran Singh, Sujin B. Babu
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A Novel Single Gate Controlled Nonvolatile Floating Program Gate Reconfigurable FET Adv. Theory Simul. (IF 4.105) Pub Date : 2023-03-08 Xiaoshi Jin, Shouqiang Zhang, Meng Li, Xi Liu
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Computing the Lattice Thermal Conductivity of Small-Molecule Organic Semiconductors: A Systematic Comparison of Molecular Dynamics Based Methods Adv. Theory Simul. (IF 4.105) Pub Date : 2023-03-08 Alexandre Vercouter, Vincent Lemaur, Claudio Melis, Jérôme Cornil
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Predicting Sulfur-Rich Oxysulfide Perovskites for Water-Splitting Applications Using Machine Learning Adv. Theory Simul. (IF 4.105) Pub Date : 2023-03-03 Vidur Mithal, Surajit Adhikari, Priya Johari
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GPNet: Key Point Generation Auxiliary Network for Object Detection Adv. Theory Simul. (IF 4.105) Pub Date : 2023-03-03 Mingwen Shao, Yuantao Sun, Zeting Liu, Zilu Peng, Shunhang Li, Cunhe Li
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Analyte-Driven Clustering of Bio-Conjugated Magnetic Nanoparticles Adv. Theory Simul. (IF 4.105) Pub Date : 2023-03-03 Tilen Potisk, Jurij Sablić, Daniel Svenšek, Elena Sanz-de Diego, Francisco J. Teran, Matej Praprotnik
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A Series of Singlet-Triplet InVerted TADF Fluorescent Probes with High Stability, Low Molecular Weight, and Synthesis Accessibility Adv. Theory Simul. (IF 4.105) Pub Date : 2023-03-02 Rongchuan Su, Zhenmei Huang
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An Effective Spectral Processing Method for Low-Cost Fiber Loop Ring-Down Systems Adv. Theory Simul. (IF 4.105) Pub Date : 2023-03-01 Guozhi Cha, Ruoyu Wang, Jiangtao Ma, Guifang Shao, Tundong Liu
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Physical Insights on the Phonon Dispersion of TiS2 Adv. Theory Simul. (IF 4.105) Pub Date : 2023-02-23 Aarón Hernán Barajas-Aguilar, Andrés Garay-Tapia, Elodie Strupiechonski, Manuel Alejandro Justo-Guerrero, José Santos-Cruz, Sergio Jiménez-Sandoval
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Analytical Physical Model for Electrolyte Gated Organic Field Effect Transistors in the Helmholtz Approximation Adv. Theory Simul. (IF 4.105) Pub Date : 2023-02-22 Larissa Huetter, Adrica Kyndiah, Gabriel Gomila
更新日期：2023-05-23
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