Advanced Theory and Simulations

Papers
(The H4-Index of Advanced Theory and Simulations is 27. 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 2022-08-01 to 2026-08-01.)
ArticleCitations
Programmable Truncated Cuboctahedral Origami Metastructures Actuated by Shape Memory Polymer Hinges (Adv. Theory Simul. 12/2024)75
Validating the Novel Electron Transport Layer with the Use of Experimentally Studied D18:Y6 Bulk Heterojunction Solar Cell73
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63
Accurate Description of Coulombic Interactions in Organic Field‐Effect Transistors Enabled by Efficient 3D Poisson's Equation Solver with Mixed Boundary Conditions62
Amino Acid Sorting Based on Bifurcated Nanochannels with Tunable Surface Charge61
First Order Methods for Geometric Optimization of Crystals: Theoretical Derivations55
Biomechanical Finite Element Simulation of Cochlear Implant Surgical Robot Drilling Through Direct Cochlear Access49
Issue Information (Adv. Theory Simul. 8/2025)47
Scalable Low‐Power Skyrmionic Logic Gate Library45
Issue Information (Adv. Theory Simul. 12/2025)44
Establishing the NiMo6Se8 Chevrel Phase as a Promising Material Using DFT41
2D Semiconducting Polymers Based on Aromatic 1,5‐Diheterocines with Oxygen and Nitrogen39
Binder Jetting Additive Manufacturing: Spreading and Permeation of Multiple Micron Droplets in Porous Media37
Paying Comprehensive Attention to the ESPT Mechanism and Luminescent Property of Salicylic Acid and Its Derivatives in Various Microenvironments36
Unlocking Adhesion at Polydopamine–Graphene Interfaces: A Computational Insight34
Quantum Mechanical Transport Analysis in Formamidinium‐Based Perovskite Solar Cells33
Investigation for Carbonation Mechanism of Tobermorite 9 Å: A Combination of DFT and Ab Initio Molecular Dynamics Study31
Fermi Surface Topology and Rashba‐Edelstein Charge‐Spin Conversion in Lead‐Halide Perovskites30
QSAR‐Based Machine Learning Reveals a Repurposed Dual‐Function G4 Ligand against Ensitrelvir‐Resistant SARS‐CoV‐2 Main Protease29
How Can the PtPd‐Based High‐Entropy Alloy Triumphs Conventional Twc Catalyst During the NO Reduction? A Density Functional Theory Study29
Strain‐Dependent Electronic, Optical, and Thermoelectric Properties of ZnX 2 Z 4 (X = Sc, Y; Z = S29
Kinetic Properties of Oxygen Evolution Reaction Catalysis in Hematite28
Machine Learning Guided Strategies to Develop High Efficiency Indoor Perovskite Solar Cells28
Metasurface Based Spin‐Selective Wollaston‐and‐Rochon‐Prism‐Like Circularly Polarized Beam Splitter28
Reinforcement Learning Approach to Advance Non‐Fullerene Acceptor‐Based Semi‐Transparent Organic Solar Cell27
Linear and Nonlinear Optical Properties of Symmetric and Asymmetric Double Triangular Quantum Dots Withinside the Presence of Magnetic Field27
Optimization of the Properties of Functionalized BC 3 Monolayer for Superior Electrode of Solid‐State Sodium‐Ion Batteries27
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