Advanced Theory and Simulations

Papers
(The H4-Index of Advanced Theory and Simulations is 23. 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 2021-05-01 to 2025-05-01.)
ArticleCitations
115
Kinetic Separation of n‐Hexane from 2,2‐Dimethyl Butane in Zeolite Y Using the Novel Levi–Blow Method75
Exploring the Regulatory Function of the N‐terminal Domain of SARS‐CoV‐2 Spike Protein through Molecular Dynamics Simulation (Adv. Theory Simul. 10/2021)63
62
Metasurface Based Spin‐Selective Wollaston‐and‐Rochon‐Prism‐Like Circularly Polarized Beam Splitter61
Photonic Band Gap Material Topological Design at Specified Target Frequency (Adv. Theory Simul. 10/2021)57
Kinetic Properties of Oxygen Evolution Reaction Catalysis in Hematite55
Designing Ultrafast Cooling Rate for Room Temperature Electrocaloric Effects by Phase‐Field Simulations48
Tunable Bandgap Design of Soft Phononic Crystals Using Topology Optimization (Adv. Theory Simul. 7/2022)44
Accurate Description of Coulombic Interactions in Organic Field‐Effect Transistors Enabled by Efficient 3D Poisson's Equation Solver with Mixed Boundary Conditions40
Biomechanical Finite Element Simulation of Cochlear Implant Surgical Robot Drilling Through Direct Cochlear Access39
2D Semiconducting Polymers Based on Aromatic 1,5‐Diheterocines with Oxygen and Nitrogen38
How Can the PtPd‐Based High‐Entropy Alloy Triumphs Conventional Twc Catalyst During the NO Reduction? A Density Functional Theory Study35
Modeling and Performance Optimization of Louvered Fin Radiators in Negative Gauge Pressure Condition34
g‐C3N4‐Supported Metal‐Pair Catalysts toward Efficient Electrocatalytic Nitrogen Reduction: A Computational Evaluation33
Heterogeneity in Silk Piezoelectricity31
Programmable Truncated Cuboctahedral Origami Metastructures Actuated by Shape Memory Polymer Hinges (Adv. Theory Simul. 12/2024)31
Mechanical Properties of Single and Polycrystalline Solids from Machine Learning27
Quasi‐1D Antiferroelectricity in Centrosymmetric CsTaS3 Crystal26
Quantile Correlation‐Based Sufficient Variable Screening by Controlling False Discovery Rate26
A Quantum Chemistry Approach of Breast Cancer Drugs Bound to Human Serum Albumin25
Linear and Nonlinear Optical Properties of Symmetric and Asymmetric Double Triangular Quantum Dots Withinside the Presence of Magnetic Field24
24
Amino Acid Sorting Based on Bifurcated Nanochannels with Tunable Surface Charge23
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