Advanced Theory and Simulations

Papers
(The H4-Index of Advanced Theory and Simulations is 24. 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 2020-04-01 to 2024-04-01.)
ArticleCitations
A Theoretical Framework for Ratiometric Single Ion Luminescent Thermometers—Thermodynamic and Kinetic Guidelines for Optimized Performance171
Enhanced Hardness in High‐Entropy Carbides through Atomic Randomness68
Martini 3 Coarse‐Grained Force Field: Small Molecules68
Gold Nanorod Assisted Enhanced Plasmonic Detection Scheme of COVID‐19 SARS‐CoV‐2 Spike Protein54
Ultra‐Wideband, Polarization‐Independent, Wide‐Angle Multilayer Swastika‐Shaped Metamaterial Solar Energy Absorber with Absorption Prediction using Machine Learning54
Quad‐Band Transmissive Metasurface with Linear to Dual‐Circular Polarization Conversion Simultaneously51
A Theoretical Evaluation of Possible N2 Reduction Mechanism on Mo2B249
New Opportunity: Machine Learning for Polymer Materials Design and Discovery46
Understanding the Light‐Intensity Dependence of the Short‐Circuit Current of Organic Solar Cells45
Temperature‐Tunable Terahertz Perfect Absorber Based on All‐Dielectric Strontium Titanate (STO) Resonator Structure43
Comparative Study on the Performance of Different Lead‐Based and Lead‐Free Perovskite Solar Cells41
High‐Resolution Agent‐Based Modeling of COVID‐19 Spreading in a Small Town40
Transition Path Sampling as Markov Chain Monte Carlo of Trajectories: Recent Algorithms, Software, Applications, and Future Outlook35
Optimization of Metamaterial‐Based Solar Energy Absorber for Enhancing Solar Thermal Energy Conversion Using Artificial Intelligence34
Inorganic Lead‐Free Cs2AuBiCl6 Perovskite Absorber and Cu2O Hole Transport Material Based Single‐Junction Solar Cells with 22.18% Power Conversion Efficiency33
Parameter Conjugate Gradient with Secant Equation Based Elman Neural Network and its Convergence Analysis33
SOD‐YOLO: A Small Target Defect Detection Algorithm for Wind Turbine Blades Based on Improved YOLOv531
Phosgene Gas Sensing of Ti2CT2 (T = F, O, OH) MXenes31
Investigation of Defects in Cs2SnI6‐Based Double Perovskite Solar Cells Via SCAPS‐1D28
Theoretical Study of Interfacial and Electronic Properties of Transition Metal Dichalcogenides and Organic Molecules Based van der Waals Heterostructures27
Deep‐Learned Broadband Encoding Stochastic Filters for Computational Spectroscopic Instruments27
Double Atom Catalysts: Heteronuclear Transition Metal Dimer Anchored on Nitrogen‐Doped Graphene as Superior Electrocatalyst for Nitrogen Reduction Reaction26
Dynamic Assembly of Active Colloids: Theory and Simulation26
Micro/Nano Motor Navigation and Localization via Deep Reinforcement Learning26
Carbon‐Coordinated Single Cr Site for Efficient Electrocatalytic N2 Fixation24
Molecular Dynamics Simulations of Molten Magnesium Chloride Using Machine‐Learning‐Based Deep Potential24
Copper Dimer Anchored in g‐CN Monolayer as an Efficient Electrocatalyst for CO2 Reduction Reaction: A Computational Study24
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