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 2022-06-01 to 2026-06-01.)
ArticleCitations
Programmable Truncated Cuboctahedral Origami Metastructures Actuated by Shape Memory Polymer Hinges (Adv. Theory Simul. 12/2024)87
Validating the Novel Electron Transport Layer with the Use of Experimentally Studied D18:Y6 Bulk Heterojunction Solar Cell73
Quantile Correlation‐Based Sufficient Variable Screening by Controlling False Discovery Rate68
63
60
Tunable Bandgap Design of Soft Phononic Crystals Using Topology Optimization (Adv. Theory Simul. 7/2022)58
Accurate Description of Coulombic Interactions in Organic Field‐Effect Transistors Enabled by Efficient 3D Poisson's Equation Solver with Mixed Boundary Conditions58
Amino Acid Sorting Based on Bifurcated Nanochannels with Tunable Surface Charge50
First Order Methods for Geometric Optimization of Crystals: Theoretical Derivations49
Biomechanical Finite Element Simulation of Cochlear Implant Surgical Robot Drilling Through Direct Cochlear Access48
Issue Information (Adv. Theory Simul. 8/2025)42
Scalable Low‐Power Skyrmionic Logic Gate Library41
Issue Information (Adv. Theory Simul. 12/2025)40
2D Semiconducting Polymers Based on Aromatic 1,5‐Diheterocines with Oxygen and Nitrogen39
Establishing the NiMo6Se8 Chevrel Phase as a Promising Material Using DFT39
Binder Jetting Additive Manufacturing: Spreading and Permeation of Multiple Micron Droplets in Porous Media38
First‐Principles Investigation of the T‐ and M‐Centers in Silicon Using Meta‐GGA Functionals33
Computational Investigation on the Mechanism of Electrocatalytic Water Oxidation by Copper(II) Porphyrin31
Extending the Single‐Diode Model With Spectral Sensitivity for Different PV Materials Under Varying Solar Spectra30
How Do Initial Spins Affect Density Functional Theory Convergence for Magnetic High Entropy Alloys?28
Mechanical Properties of Single and Polycrystalline Solids from Machine Learning27
Paying Comprehensive Attention to the ESPT Mechanism and Luminescent Property of Salicylic Acid and Its Derivatives in Various Microenvironments26
Unlocking Adhesion at Polydopamine–Graphene Interfaces: A Computational Insight26
Quantum Mechanical Transport Analysis in Formamidinium‐Based Perovskite Solar Cells25
Fermi Surface Topology and Rashba‐Edelstein Charge‐Spin Conversion in Lead‐Halide Perovskites25
Energy Symmetry Breaking of Dirac and Weyl Fermions in Magnetized Spinning Conical Geometries25
Investigation for Carbonation Mechanism of Tobermorite 9 Å: A Combination of DFT and Ab Initio Molecular Dynamics Study25
Designing Ultrafast Cooling Rate for Room Temperature Electrocaloric Effects by Phase‐Field Simulations25
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