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 2021-04-01 to 2025-04-01.)
ArticleCitations
Spin‐Dependent Electronic Structure and Magnetic Properties of 2D JANUS Mn2CFCl/CuBiP2Se6 Van Der Waals Multiferroic Heterostructures107
Multiple Heterojunction System of Boron Nitride‐Graphene/Black Phosphorene as Highly Efficient Solar Cell72
Mechanobiological Stimulations of Algal Cells for Energy Harvesting62
Molecular Dynamics Study of Fretting Wear Characteristics of Silicon Nitride Bearings61
Paying Comprehensive Attention to the ESPT Mechanism and Luminescent Property of Salicylic Acid and Its Derivatives in Various Microenvironments61
Theoretical Exploration of Bioconvection Magneto Flow of Micropolar Nanomaterial Off‐Centered Stagnation Point Framed by Rotating Disk57
A Simulation Investigation on the Influence of the Small Radius Curved Track on Contact Characteristics Within Axle‐Box Bearings of Urban Rail Vehicles51
Performance Enhancement of NH3(CH2)4NH3CoCl4‐Based Perovskite Solar Cell via DFT‐Guided SCAPS‐1D Simulations45
C3 Substituted Naphthalimide Derivatives as Promising TADF Emitters: Effect of Donor Strength Revealed by Computational Studies43
Machine Learning Guided Discovery of Non‐Linear Optical Materials (Adv. Theory Simul. 2/2025)39
Temperature‐Induced Changes in Multifin‐Schottky Barrier FinFETs: An Analog/RF Linearity Investigation38
Improving Signal‐to‐Noise Ratio of 1.5T MRI Scans Using High‐Q Resonators Based on Coupled Octa‐Spirals35
Adsorption of Imidazolium‐Based Ionic Liquid On Pt(111) Surface Studied Using Density Functional Theory35
Reconfigurable Metasurface for Enhanced Imaging and Image Denoising34
Tunable Electronic Properties and Contact Performance of Type‐II HfS2${\rm HfS}_2$/MoS2${\rm MoS}_2$ Van der Waals Heterostructure31
Optimal Design and Performance Analysis of Thermoelectric Power Generation Device Based on Multi‐Objective Genetic Algorithm31
Biomechanical Finite Element Simulation of Cochlear Implant Surgical Robot Drilling Through Direct Cochlear Access30
Pressure‐Driven Intrinsic Quantum Confinement and Semiconducting‐to‐Metallic Transition in the Topological Flat Bands Kagome Nb3Cl8 Compounds30
Accurate Description of Coulombic Interactions in Organic Field‐Effect Transistors Enabled by Efficient 3D Poisson's Equation Solver with Mixed Boundary Conditions27
Designing All‐Inorganic EuO‐Sensitized TiO2 Solar Cell from 4f‐3d Composite Bandgap Structure26
Quasi‐1D Antiferroelectricity in Centrosymmetric CsTaS3 Crystal26
A Precisely‐Controlled Multichannel Phononic Crystal Resonant Cavity24
Research on Curving Acc System for Electric Vehicle Driven by In‐wheel Motors Based on Fmpc And Smc24
First‐Principles Investigation of Phase Stability in Substoichiometric Zirconium Carbide under High Pressure (Adv. Theory Simul. 12/2022)23
A New Enthalpy of Formation Test Set Designed for Organic Fluorine Containing Compounds23
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