Advanced Theory and Simulations

Papers
(The H4-Index of Advanced Theory and Simulations is 25. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-11-01 to 2024-11-01.)
ArticleCitations
Martini 3 Coarse‐Grained Force Field: Small Molecules87
Ultra‐Wideband, Polarization‐Independent, Wide‐Angle Multilayer Swastika‐Shaped Metamaterial Solar Energy Absorber with Absorption Prediction using Machine Learning57
Quad‐Band Transmissive Metasurface with Linear to Dual‐Circular Polarization Conversion Simultaneously57
Temperature‐Tunable Terahertz Perfect Absorber Based on All‐Dielectric Strontium Titanate (STO) Resonator Structure54
New Opportunity: Machine Learning for Polymer Materials Design and Discovery54
A Theoretical Evaluation of Possible N2 Reduction Mechanism on Mo2B253
Comparative Study on the Performance of Different Lead‐Based and Lead‐Free Perovskite Solar Cells46
SOD‐YOLO: A Small Target Defect Detection Algorithm for Wind Turbine Blades Based on Improved YOLOv545
High‐Resolution Agent‐Based Modeling of COVID‐19 Spreading in a Small Town43
Inorganic Lead‐Free Cs2AuBiCl6 Perovskite Absorber and Cu2O Hole Transport Material Based Single‐Junction Solar Cells with 22.18% Power Conversion Efficiency43
Transition Path Sampling as Markov Chain Monte Carlo of Trajectories: Recent Algorithms, Software, Applications, and Future Outlook41
Optimization of Metamaterial‐Based Solar Energy Absorber for Enhancing Solar Thermal Energy Conversion Using Artificial Intelligence40
Investigation of Defects in Cs2SnI6‐Based Double Perovskite Solar Cells Via SCAPS‐1D38
Phosgene Gas Sensing of Ti2CT2 (T = F, O, OH) MXenes35
Parameter Conjugate Gradient with Secant Equation Based Elman Neural Network and its Convergence Analysis35
Molecular Dynamics Simulations of Molten Magnesium Chloride Using Machine‐Learning‐Based Deep Potential31
Double Atom Catalysts: Heteronuclear Transition Metal Dimer Anchored on Nitrogen‐Doped Graphene as Superior Electrocatalyst for Nitrogen Reduction Reaction31
Deep‐Learned Broadband Encoding Stochastic Filters for Computational Spectroscopic Instruments31
Polarization Multiplexing Hologram Realized by Anisotropic Digital Metasurface29
The Transient Response of Organic Electrochemical Transistors29
Copper Dimer Anchored in g‐CN Monolayer as an Efficient Electrocatalyst for CO2 Reduction Reaction: A Computational Study28
Improving the Performance of Lead‐Free FASnI3‐Based Perovskite Solar Cell with Nb2O5 as an Electron Transport Layer28
Carbon‐Coordinated Single Cr Site for Efficient Electrocatalytic N2 Fixation27
Modeling Hydrogen and Oxygen Evolution Reactions on Single Atom Catalysts with Density Functional Theory: Role of the Functional27
Monolithic‐Integrated Multiplexed Devices Based on Metasurface‐Driven Guided Waves26
A Numerical Procedure to Evaluate Memory Effects in Non‐Equilibrium Coarse‐Grained Models25
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