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 2021-08-01 to 2025-08-01.)
ArticleCitations
128
88
75
Quantile Correlation‐Based Sufficient Variable Screening by Controlling False Discovery Rate62
Validating the Novel Electron Transport Layer with the Use of Experimentally Studied D18:Y6 Bulk Heterojunction Solar Cell62
First Order Methods for Geometric Optimization of Crystals: Theoretical Derivations57
Quasi‐1D Antiferroelectricity in Centrosymmetric CsTaS3 Crystal51
The Role of Cobalt Clusters (Con, n = 1–5) Supported on Defective γ–Graphyne for Efficient Hydrogen Adsorption: A First Principles Study47
Designing Ultrafast Cooling Rate for Room Temperature Electrocaloric Effects by Phase‐Field Simulations46
Metasurface Based Spin‐Selective Wollaston‐and‐Rochon‐Prism‐Like Circularly Polarized Beam Splitter44
Estimation of Lithium‐Ion Battery State of Charge for Electric Vehicles Using an Adaptive Joint Algorithm43
Investigation for Carbonation Mechanism of Tobermorite 9 Å: A Combination of DFT and Ab Initio Molecular Dynamics Study41
Modeling and Performance Optimization of Louvered Fin Radiators in Negative Gauge Pressure Condition41
Exploring the Regulatory Function of the N‐terminal Domain of SARS‐CoV‐2 Spike Protein through Molecular Dynamics Simulation (Adv. Theory Simul. 10/2021)40
Photonic Band Gap Material Topological Design at Specified Target Frequency (Adv. Theory Simul. 10/2021)37
Computational Modeling for Intelligent Surface Plasmon Resonance Sensor Design and Experimental Schemes for Real‐Time Plasmonic Biosensing: A Review34
Binder Jetting Additive Manufacturing: Spreading and Permeation of Multiple Micron Droplets in Porous Media34
Paying Comprehensive Attention to the ESPT Mechanism and Luminescent Property of Salicylic Acid and Its Derivatives in Various Microenvironments31
How Can the PtPd‐Based High‐Entropy Alloy Triumphs Conventional Twc Catalyst During the NO Reduction? A Density Functional Theory Study29
Kinetic Properties of Oxygen Evolution Reaction Catalysis in Hematite28
Fermi Surface Topology and Rashba‐Edelstein Charge‐Spin Conversion in Lead‐Halide Perovskites27
Reinforcement Learning Approach to Advance Non‐Fullerene Acceptor‐Based Semi‐Transparent Organic Solar Cell26
A Quantum Chemistry Approach of Breast Cancer Drugs Bound to Human Serum Albumin26
2D Semiconducting Polymers Based on Aromatic 1,5‐Diheterocines with Oxygen and Nitrogen26
g‐C3N4‐Supported Metal‐Pair Catalysts toward Efficient Electrocatalytic Nitrogen Reduction: A Computational Evaluation24
Energy Symmetry Breaking of Dirac and Weyl Fermions in Magnetized Spinning Conical Geometries24
Heterogeneity in Silk Piezoelectricity24
Tunable Bandgap Design of Soft Phononic Crystals Using Topology Optimization24
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