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A Deep‐Learning Approach to the Dynamics of Landau–Zenner Transitions Adv. Theory Simul. (IF 2.951) Pub Date : 2021-05-07 Linliang Gao, Kewei Sun, Huiru Zheng, Yang Zhao
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Reconfigurable Surfaces Using Fringing Electric Fields from Nanostructured Electrodes in Nematic Liquid Crystals Adv. Theory Simul. (IF 2.951) Pub Date : 2021-05-07 Rami Ghannam, Yuanjie Xia, Dezhi Shen, F. Anibal Fernandez, Hadi Heidari, Vellasaimy A. L. Roy
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Tuning Pressure Drop in Isoporous Membranes: Design with Fabrication Variability Adv. Theory Simul. (IF 2.951) Pub Date : 2021-05-06 Shi Ke Ong, Erik Birgersson, Hong Yee Low
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Probing the Stochastic Dynamics of Coronaviruses: Machine Learning Assisted Deep Computational Insights with Exploitable Dimensions Adv. Theory Simul. (IF 2.951) Pub Date : 2021-05-06 T. Mukhopadhyay, S. Naskar, K. K. Gupta, R. Kumar, S. Dey, S. Adhikari
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Energetic Arguments on the Microstructural Analysis in Ionic Liquids Adv. Theory Simul. (IF 2.951) Pub Date : 2021-05-05 Takeshi Kobayashi, Jens Smiatek, Maria Fyta
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Nonequilibrium Induced by Reservoirs: Physico‐Mathematical Models and Numerical Tests Adv. Theory Simul. (IF 2.951) Pub Date : 2021-05-05 Rupert Klein, Roya Ebrahimi Viand, Felix Höfling, Luigi Delle Site
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The Effects of Airfoil Thickness on Dynamic Stall Characteristics of High‐Solidity Vertical Axis Wind Turbines Adv. Theory Simul. (IF 2.951) Pub Date : 2021-05-05 Galih Bangga, Surya Hutani, Henidya Heramarwan
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Photonic Materials: On the Molecular Mechanism of a Photo‐Responsive Phase Change Memory (Adv. Theory Simul. 5/2021) Adv. Theory Simul. (IF 2.951) Pub Date : 2021-05-05 Saeed Amirjalayer
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Fully Active Nitrogen Energetic Chains Mg2(N5)2N2[Mg2(N5)2N2]n under Ambient Conditions Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-25 Yang Gao, Rui Wang, Jiehong Lei, Yu Zhu, Danhui Li, Lei Zhang, Weiyu Xie, Zhigang Wang
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Layer‐Controlled Low‐Power Tunneling Transistors Based on SnS Homojunction Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-02 Jiakun Liang, Hong Li, Fengbin Liu, Jing Lu
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Direct and Plasmonic Nanoparticle‐Mediated Infrared Neural Stimulation: Comprehensive Computational Modeling and Validation Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-26 Zahra Ebtehaj, Mohammad Malekmohammad, Ali Hatef, Mahmood Soltanolkotabi
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Stochastic Estimations of the Total Number of Classes for a Clustering having Extremely Large Samples to be Included in the Clustering Engine Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-26 Keishu Utimula, Genki I. Prayogo, Kousuke Nakano, Kenta Hongo, Ryo Maezono
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The Signature Features of COVID‐19 Pandemic in a Hybrid Mathematical Model—Implications for Optimal Work–School Lockdown Policy Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-25 Teddy Lazebnik, Svetlana Bunimovich‐Mendrazitsky
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Statistical Correlation Measures From Higher‐Order Moments in Quantum Oscillator Systems Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-24 Saúl J. C. Salazar, Humberto G. Laguna, Robin P. Sagar
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Comparative Study on the Performance of Different Lead‐Based and Lead‐Free Perovskite Solar Cells Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-25 Deepthi Jayan K., Varkey Sebastian
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Stable Metallicity of Low Dimentional WCrC Derivatives: A First‐Principles Study Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-25 Guogang Liu, Tong Chen, Liang Xu, Xiansheng Dong, Kangwei Cen, Yuyuan Zhu, Zhonghui Xu, Xianbo Xiao
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On the Molecular Mechanism of a Photo‐Responsive Phase Change Memory Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-02 Saeed Amirjalayer
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Effective Doping of Square/Octagon‐Phase Arsenene by Adsorption of Organic Molecules Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-27 Ning Zhao, Udo Schwingenschlögl
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From Micromagnetic to In Silico Modeling of Magnetic Nanodisks for Hyperthermia Applications Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-26 Alessandra Manzin, Riccardo Ferrero, Marta Vicentini
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A Theoretical Evaluation of Possible N2 Reduction Mechanism on Mo2B2 Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-26 Jia Wang, Chaozheng He, Jinrong Huo, Ling Fu, Chenxu Zhao
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Beyond Tolerance Factor: Using Deep Learning for Prediction Formability of ABX3 Perovskite Structures Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-02 Alexander E. Fedorovskiy, Valentin I. E. Queloz, Mohammad Khaja Nazeeruddin
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Strong Interaction between Cyclo[18]Carbon and Graphene Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-26 Jialu L. Chen, Ruiqin Q. Zhang
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Imbalanced Learning with Oversampling based on Classification Contribution Degree Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-26 Zhenhao Jiang, Jie Yang, Yan Liu
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Collective Magnetism in 2D Polymer Made of C‐Doped Triangular Boron Nitride Nanoflakes Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-26 Khalid N. Anindya, Alain Rochefort
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Magnetic Response of Magnetoactive Elastomers with Allowance for Slippage at the Particle‐Matrix Interfaces Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-27 Mikhail V. Vaganov, Dmitry Yu. Borin, Stefan Odenbach, Yuriy L. Raikher
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Molecular Structure Effects on the Aggregation Motif of Porphyrins: Computational Insights Adv. Theory Simul. (IF 2.951) Pub Date : 2021-05-04 Antiope T. Politi, Achilleas Politis, Linda Seton
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Identification of Key Contributive Compounds in a Herbal Medicine: A Novel Mathematic—Biological Evaluation Approach Adv. Theory Simul. (IF 2.951) Pub Date : 2021-05-04 Cheng Zhang, Ning Wang, Yu Xu, Hor‐Yue Tan, Yibin Feng
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Comparison of Adsorption Conformation of Comb‐Shaped Polycarboxylate on Tricalcium Aluminate (100) and Ettringite (100) Surfaces: A Molecular Dynamics Study Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-30 Hongxia Zhao, Yong Yang, Xin Shu, Tao Wang, Qianping Ran
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Phase Engineering Chirped Super Rogue Waves in a Nonlinear Transmission Network with Dispersive Elements Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-30 Emmanuel Kengne, WuMing Liu
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Heterophase Interface Dominated Deformation and Mechanical Properties in Al‐Cu‐Li Alloys Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-29 Shuo Wang, Chi Zhang, Xin Li, Junsheng Wang
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Judd–Ofelt Parametrization from the Emission Spectrum of Pr3+ Doped Materials: Theory, Application Software, and Demonstration on Pr3+ Doped YF3 and LaF3 Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-28 Aleksandar Ćirić, Zoran Ristić, Tanja Barudzija, Alok Srivastava, Miroslav D. Dramićanin
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Optimal Design and Performance Analysis of Thermoelectric Power Generation Device Based on Multi‐Objective Genetic Algorithm Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-28 Jinmeng Wu, Yan Chen, Yinke Dou, Chunyan Ma, Qian Du, Qiang Liu
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Discovery of New Phases of Bismuth Oxyselenide Semiconductor Bi2OSe2 by Global Structure Search Approach Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-28 Xueting Wang, Xingang Zhao, Xinjiang Wang, Hongdong Li, Xin He, Lijun Zhang
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A New Porous Metallic Carbon Allotrope with Interlocking Pentagons for Sodium‐Ion Battery Anode Material Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-25 Dongyuan Ni, Yaguang Guo, Yupeng Shen, Qian Wang
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Inelastic Tunnel Transport and Nanoscale Junction Thermoelectricity with Varying Electrode Topology Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-25 Talem Rebeda Roy, John Donald Raj J, Arijit Sen
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Polarization Multiplexing Hologram Realized by Anisotropic Digital Metasurface Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-25 Tao Yan, Qian Ma, Shi Sun, Qiang Xiao, Iqbal Shahid, Xinxin Gao, Tie Jun Cui
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Inverse Design of Diffractive Relativistic Meta‐Sails via Multi‐Objective Optimization Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-25 Mohammad Mahdi Salary, Hossein Mosallaei
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Carbon‐Coordinated Single Cr Site for Efficient Electrocatalytic N2 Fixation Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-21 Wei Song, Ling Fu, Chaozheng He, Kun Xie
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A New Monolayer B4C4 with Robust Stability and Excellent Performance for Spontaneous Water Splitting Under Visible Light Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-21 Lin Li, Xiaowei Li, Qiuyu Zhang, Dongyang Zhu, Xiaoyu Li, Yihe Zhang
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Design of Planar Reconfigurable, Tunable, and Wide Angle Resonant Absorbers for Applications in the IR Spectrum Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-21 Igor Leonardo Gomes de Souza, Vitaly Felix Rodriguez‐Esquerre, Israel Alves Oliveira
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Mechanobiological Stimulations of Algal Cells for Energy Harvesting Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-21 Jihwan Song, Dongchoul Kim, Luke P. Lee
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Surface Study of Cu2SnS3 Using First‐Principles Density Functional Theory Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-21 Rohit Dahule, Abhishek Raghav, Adie Tri Hanindriyo, Kenta Hongo, Ryo Maezono, Emila Panda
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Free H‐Bonding Interaction Sites in Rigid‐Chain Polymers and Their Filling Approach: A Molecular Dynamics Simulation Study Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-21 Cheng Yang, Ruopei Xu, Siyi Tang, Yongbing Zhuang, Longbo Luo, Xiangyang Liu
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Absolute Volume Deformation Potentials of Inorganic ABX3 Halide Perovskites: The Chemical Trends Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-21 Shanshan Wang, Menglin Huang, Yu‐Ning Wu, Shiyou Chen
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Macro–Microstatic Stiffness Prediction Model of Metal Rubber Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-19 Chuanbing Zhang, Hongrui Ao, Hongyuan Jiang
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Machine Learning Enabled Quickly Predicting of Detonation Properties of N‐Containing Molecules for Discovering New Energetic Materials Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-19 Fang Hou, Yi Ma, Zheng Hu, Shining Ding, Haihan Fu, Li Wang, Xiangwen Zhang, Guozhu Li
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Improved Electrical, Thermal, and Thermoelectric Properties Through Sample‐to‐Sample Fluctuations in Near‐Percolation Threshold Composite Materials Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-19 Andres Georg Rösch, Fabian Giunta, Md. Mofasser Mallick, Leonard Franke, André Gall, Jasmin Aghassi‐Hagmann, Jörg Schmalian, Uli Lemmer
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Markov Jump Processes: The Augmented Jump Chain (Adv. Theory Simul. 4/2021) Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-10 Alexander Sikorski, Marcus Weber, Christof Schütte
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Molecular Simulation for the Next Decade Adv. Theory Simul. (IF 2.951) Pub Date : 2021-04-10 Luigi Delle Site
Molecular Simulation is nowadays one of the most powerful tools for investigation of matter. Its results have led to fundamental discoveries with the effect of forging current technology and shaping its future beyond any expectation. From molecular docking[1] to sophisticated materials,[2] simulation can pilot the design of futuristic systems for the most advanced laboratories. However its physical
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Transition Path Sampling as Markov Chain Monte Carlo of Trajectories: Recent Algorithms, Software, Applications, and Future Outlook Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-09 Peter G. Bolhuis, David W. H. Swenson
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The Augmented Jump Chain Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-09 Alexander Sikorski, Marcus Weber, Christof Schütte
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Thermodynamic Relations at the Coupling Boundary in Adaptive Resolution Simulations for Open Systems Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-08 Abbas Gholami, Felix Höfling, Rupert Klein, Luigi Delle Site
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COVID‐19 Modeling: High‐Resolution Agent‐Based Modeling of COVID‐19 Spreading in a Small Town (Adv. Theory Simul. 3/2021) Adv. Theory Simul. (IF 2.951) Pub Date : 2021-03-09 Agnieszka Truszkowska, Brandon Behring, Jalil Hasanyan, Lorenzo Zino, Sachit Butail, Emanuele Caroppo, Zhong‐Ping Jiang, Alessandro Rizzo, Maurizio Porfiri
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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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Modeling Sorption and Diffusion of Alkanes, Alkenes, and their Mixtures in Silicalite: From MD and GCMC Molecular Simulations to Artificial Neural Networks Adv. Theory Simul. (IF 2.951) Pub Date : 2021-01-20 Arsenios Gurras, Leonidas N. Gergidis
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Inorganic Lead‐Free Cs2AuBiCl6 Perovskite Absorber and Cu2O Hole Transport Material Based Single‐Junction Solar Cells with 22.18% Power Conversion Efficiency Adv. Theory Simul. (IF 2.951) Pub Date : 2021-02-01 Abhijeet J. Kale, Rajneesh Chaurasiya, Ambesh Dixit
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Understanding the Intra‐Molecular Proton Transfer of Octahydrotriborate and Exploring the Dehydrogenation Pathways of NH4B3H8 by DFT Calculations Adv. Theory Simul. (IF 2.951) Pub Date : 2021-02-11 Peng Gao, Jie Zhang
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Exploration of the Structure–Property Relationship of Polymer‐Based Composites by Monte‐Carlo‐Coupled Viscoelastic Lattice Spring Model Adv. Theory Simul. (IF 2.951) Pub Date : 2021-02-12 Zhiwei Cui, Yongmin Huang
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Object‐Oriented Lumped‐Parameter Modeling of the Cardiovascular System for Physiological and Pathophysiological Conditions Adv. Theory Simul. (IF 2.951) Pub Date : 2021-02-11 Luca Rosalia, Caglar Ozturk, David Van Story, Markus A. Horvath, Ellen T. Roche
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