Advanced Theory and Simulations

Papers
(The H4-Index of Advanced Theory and Simulations is 26. 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 2022-01-01 to 2026-01-01.)
ArticleCitations
Programmable Truncated Cuboctahedral Origami Metastructures Actuated by Shape Memory Polymer Hinges (Adv. Theory Simul. 12/2024)104
Fermi Surface Topology and Rashba‐Edelstein Charge‐Spin Conversion in Lead‐Halide Perovskites82
Validating the Novel Electron Transport Layer with the Use of Experimentally Studied D18:Y6 Bulk Heterojunction Solar Cell80
A Quantum Chemistry Approach of Breast Cancer Drugs Bound to Human Serum Albumin65
Quantile Correlation‐Based Sufficient Variable Screening by Controlling False Discovery Rate64
62
61
Metasurface Based Spin‐Selective Wollaston‐and‐Rochon‐Prism‐Like Circularly Polarized Beam Splitter56
g‐C3N4‐Supported Metal‐Pair Catalysts toward Efficient Electrocatalytic Nitrogen Reduction: A Computational Evaluation50
Accurate Description of Coulombic Interactions in Organic Field‐Effect Transistors Enabled by Efficient 3D Poisson's Equation Solver with Mixed Boundary Conditions48
Heterogeneity in Silk Piezoelectricity48
Tunable Bandgap Design of Soft Phononic Crystals Using Topology Optimization (Adv. Theory Simul. 7/2022)46
Modeling and Performance Optimization of Louvered Fin Radiators in Negative Gauge Pressure Condition46
Amino Acid Sorting Based on Bifurcated Nanochannels with Tunable Surface Charge44
First Order Methods for Geometric Optimization of Crystals: Theoretical Derivations40
Biomechanical Finite Element Simulation of Cochlear Implant Surgical Robot Drilling Through Direct Cochlear Access39
First‐Principles Investigation of the T‐ and M‐Centers in Silicon Using Meta‐GGA Functionals37
Issue Information (Adv. Theory Simul. 8/2025)37
Linear and Nonlinear Optical Properties of Symmetric and Asymmetric Double Triangular Quantum Dots Withinside the Presence of Magnetic Field32
Mechanical Properties of Single and Polycrystalline Solids from Machine Learning31
A Study on Ti‐Nb Alloys with Different Composition for Orthopedic Application Using MD Simulations and Experiments30
Optimization of the Properties of Functionalized BC 3 Monolayer for Superior Electrode of Solid‐State Sodium‐Ion Batteries30
How Can the PtPd‐Based High‐Entropy Alloy Triumphs Conventional Twc Catalyst During the NO Reduction? A Density Functional Theory Study30
Reinforcement Learning Approach to Advance Non‐Fullerene Acceptor‐Based Semi‐Transparent Organic Solar Cell27
QSAR‐Based Machine Learning Reveals a Repurposed Dual‐Function G4 Ligand against Ensitrelvir‐Resistant SARS‐CoV‐2 Main Protease26
Modeling and Performance Analysis of Indoor Bifacial Perovskite Photovoltaics with SCAPS‐1D26
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