Advanced Theory and Simulations

Papers
(The H4-Index of Advanced Theory and Simulations is 25. 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 2022-05-01 to 2026-05-01.)
ArticleCitations
Linear and Nonlinear Optical Properties of Symmetric and Asymmetric Double Triangular Quantum Dots Withinside the Presence of Magnetic Field86
Programmable Truncated Cuboctahedral Origami Metastructures Actuated by Shape Memory Polymer Hinges (Adv. Theory Simul. 12/2024)71
Validating the Novel Electron Transport Layer with the Use of Experimentally Studied D18:Y6 Bulk Heterojunction Solar Cell67
Quantile Correlation‐Based Sufficient Variable Screening by Controlling False Discovery Rate63
60
56
Accurate Description of Coulombic Interactions in Organic Field‐Effect Transistors Enabled by Efficient 3D Poisson's Equation Solver with Mixed Boundary Conditions55
Heterogeneity in Silk Piezoelectricity52
Tunable Bandgap Design of Soft Phononic Crystals Using Topology Optimization (Adv. Theory Simul. 7/2022)49
First Order Methods for Geometric Optimization of Crystals: Theoretical Derivations47
Amino Acid Sorting Based on Bifurcated Nanochannels with Tunable Surface Charge47
Biomechanical Finite Element Simulation of Cochlear Implant Surgical Robot Drilling Through Direct Cochlear Access42
Issue Information (Adv. Theory Simul. 8/2025)40
Scalable Low‐Power Skyrmionic Logic Gate Library40
Composition and Structure Based GGA Bandgap Prediction Using Machine Learning Approach38
Issue Information (Adv. Theory Simul. 12/2025)38
Establishing the NiMo6Se8 Chevrel Phase as a Promising Material Using DFT37
2D Semiconducting Polymers Based on Aromatic 1,5‐Diheterocines with Oxygen and Nitrogen32
Binder Jetting Additive Manufacturing: Spreading and Permeation of Multiple Micron Droplets in Porous Media30
First‐Principles Investigation of the T‐ and M‐Centers in Silicon Using Meta‐GGA Functionals28
Computational Investigation on the Mechanism of Electrocatalytic Water Oxidation by Copper(II) Porphyrin27
How Do Initial Spins Affect Density Functional Theory Convergence for Magnetic High Entropy Alloys?26
Extending the Single‐Diode Model With Spectral Sensitivity for Different PV Materials Under Varying Solar Spectra26
Mechanical Properties of Single and Polycrystalline Solids from Machine Learning25
Paying Comprehensive Attention to the ESPT Mechanism and Luminescent Property of Salicylic Acid and Its Derivatives in Various Microenvironments25
A Study on Ti‐Nb Alloys with Different Composition for Orthopedic Application Using MD Simulations and Experiments25
0.96537899971008