Advanced Theory and Simulations

Article	Citations
Linear and Nonlinear Optical Properties of Symmetric and Asymmetric Double Triangular Quantum Dots Withinside the Presence of Magnetic Field	86
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 Cell	67
Quantile Correlation‐Based Sufficient Variable Screening by Controlling False Discovery Rate	63
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Accurate Description of Coulombic Interactions in Organic Field‐Effect Transistors Enabled by Efficient 3D Poisson's Equation Solver with Mixed Boundary Conditions	55
Heterogeneity in Silk Piezoelectricity	52
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 Derivations	47
Amino Acid Sorting Based on Bifurcated Nanochannels with Tunable Surface Charge	47
Biomechanical Finite Element Simulation of Cochlear Implant Surgical Robot Drilling Through Direct Cochlear Access	42
Issue Information (Adv. Theory Simul. 8/2025)	40
Scalable Low‐Power Skyrmionic Logic Gate Library	40
Composition and Structure Based GGA Bandgap Prediction Using Machine Learning Approach	38
Issue Information (Adv. Theory Simul. 12/2025)	38
Establishing the NiMo6Se8 Chevrel Phase as a Promising Material Using DFT	37
2D Semiconducting Polymers Based on Aromatic 1,5‐Diheterocines with Oxygen and Nitrogen	32
Binder Jetting Additive Manufacturing: Spreading and Permeation of Multiple Micron Droplets in Porous Media	30
First‐Principles Investigation of the T‐ and M‐Centers in Silicon Using Meta‐GGA Functionals	28
Computational Investigation on the Mechanism of Electrocatalytic Water Oxidation by Copper(II) Porphyrin	27
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 Spectra	26
A Study on Ti‐Nb Alloys with Different Composition for Orthopedic Application Using MD Simulations and Experiments	25
Mechanical Properties of Single and Polycrystalline Solids from Machine Learning	25

Paying Comprehensive Attention to the ESPT Mechanism and Luminescent Property of Salicylic Acid and Its Derivatives in Various Microenvironments	25
Quantum Mechanical Transport Analysis in Formamidinium‐Based Perovskite Solar Cells	24
Unlocking Adhesion at Polydopamine–Graphene Interfaces: A Computational Insight	24
Energy Symmetry Breaking of Dirac and Weyl Fermions in Magnetized Spinning Conical Geometries	23
Reinforcement Learning Approach to Advance Non‐Fullerene Acceptor‐Based Semi‐Transparent Organic Solar Cell	23
Designing Ultrafast Cooling Rate for Room Temperature Electrocaloric Effects by Phase‐Field Simulations	23
The Role of Cobalt Clusters (Con, n = 1–5) Supported on Defective γ–Graphyne for Efficient Hydrogen Adsorption: A First Principles Study	23
Kinetic Properties of Oxygen Evolution Reaction Catalysis in Hematite	22
Computational Modeling for Intelligent Surface Plasmon Resonance Sensor Design and Experimental Schemes for Real‐Time Plasmonic Biosensing: A Review	22
Machine Learning Guided Strategies to Develop High Efficiency Indoor Perovskite Solar Cells	22
How Can the PtPd‐Based High‐Entropy Alloy Triumphs Conventional Twc Catalyst During the NO Reduction? A Density Functional Theory Study	22
Modeling and Performance Analysis of Indoor Bifacial Perovskite Photovoltaics with SCAPS‐1D	22
Optimization of the Properties of Functionalized BC 3 Monolayer for Superior Electrode of Solid‐State Sodium‐Ion Batteries	22
QSAR‐Based Machine Learning Reveals a Repurposed Dual‐Function G4 Ligand against Ensitrelvir‐Resistant SARS‐CoV‐2 Main Protease	21
Fermi Surface Topology and Rashba‐Edelstein Charge‐Spin Conversion in Lead‐Halide Perovskites	21
Metasurface Based Spin‐Selective Wollaston‐and‐Rochon‐Prism‐Like Circularly Polarized Beam Splitter	21
Deep Reinforcement Learning Applied to Wake Steering	20
Strain‐Dependent Electronic, Optical, and Thermoelectric Properties of ZnX 2 Z 4 (X = Sc, Y; Z = S	20
Investigation for Carbonation Mechanism of Tobermorite 9 Å: A Combination of DFT and Ab Initio Molecular Dynamics Study	20
Distal Spin Modulation in Two‐dimensional van der Waals VS 2 /FePSe 3 @Ni Heterostructure for Elec	19
Consecutive Planar and Spherical Aromatic Arrays. Shielding Cone Behavior in Multiple Planar‐Spherical Aromatics from Phenyl and Carboranes Motifs	18
Threefold Impact on Reaction Coordinate Mapping of Zirconium Based Tri‐Chalcogenide Pseudo‐Monolayers as Emerging Ultrathin Catalysts for Water Splitting	18
Prediction of Chemical Reactivity Parameters via Data‐Driven Approach	18
Deciphering the Differential Origin of Hydrogen Bonds in the Normal and Tautomer Forms of 7‐Azaindole:Piperidin‐2‐one Hydrogen‐Bonded Complex: Excited‐State Double Proton Transfer	18
Thallium Nitride Nanosensors for Selective Detection of CO 2 , CO, NO, and BF 3 Gases: Insights fr	18
Realistic Estimation of Critical Exponents for Predicting the Magnetocaloric Effect in La0.7Sr0.3–xSmxMn0.95Ni0.05O3 (x = 0, 0.05, 0.1	18
The Physical Model and Numerical Investigation of B‐Equations Based on Quintic Trigonometric B‐Spline Collocation Technique with Finite Difference and Crank‐Nicolson Schemes	18
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Lattice Model of Fluid Transport in Mixed Matrix Membranes	17
Molecular Dynamics Modelling of Changes for Packing Structures and Atomic Pressure as Well as Thermodynamics Behaviors of Ag Clusters on Heating and Cooling	17
Exploring a COVID‐19 Endemic Scenario: High‐Resolution Agent‐Based Modeling of Multiple Variants (Adv. Theory Simul. 1/2023)	17
Anisotropic Crystal Structure and High Electron Mobility of Novel Ternary Janus P6XY Monolayers (X/Y = S, Se, Te): First‐Principles Examinations	17
Topology Optimization Enabled High Performance and Easy‐to‐Fabricate Hybrid Photonic Crystals	17
Simulation of Factor on SOC Inconsistency within a Series‐Connected Lithium‐Ion Battery Pack	16
Adsorption Mechanism and Optical Behaviors of Typical Volatile Organic Compounds on Pristine and Cu/Ni‐Modified C3N Monolayer: A First‐Principles Study	16
DFT Study of High‐Curie‐Temperature Ferromagnetism in α‐borophene Nanoribbons for Spintronic Applications	16
Elucidating the Oxidation Process and Enhanced Stability of Black Phosphorus through NTCDA Passivation: A Molecular Dynamics Study	16
Predicting Photodetector Responsivity through Machine Learning	16
Atomistic Insights into Carbon Dioxide Sequestration in Natural Gas Hydrates in the Presence of Mixture of Flue and Noble Gases	16
Theoretical Revelation of Cu3BiS3‐Based Thin Film PV Cell Exerting Various Carrier Transport Layers	16
Adaptive Output Feedback Control for Uncertain Nonlinear Systems with Unknown Modeling Errors	16
FR2/mmWave, N258 and N261 Bands, 5G Frequency‐Compatible Ultra‐Thin Metamaterial Absorber with Polarization Insensitivity for EMI shielding Applications	15
Interpretable Artificial Neural Networks for Band Gap Prediction in 2D Hybrid Organic–Inorganic Perovskites	15
Computational Modelling of Doubly‐Photopolymerized Holographic Biosensors	15
Machine‐Learned Modeling for Accelerating Organic Solvent Design in Metal‐Ion Batteries	15
Predicting Polyolefin Microstructure: A Parallelized Multidimensional Model for Metallocene‐Catalyzed Copolymerization of Propylene and 1‐Decene	15
Lead‐Free Na2ZrTeO6 Double Perovskite: A Promising Candidate for High‐Temperature and Optoelectronic Applications	15
A Dual Neural Network Approach with PID Control and Reference Tracking to Enhance Oil Recovery	15
Enhancing Fast RISC in Hot‐Exciton Thermally Activated Delayed Fluorescence Emitter Through Fused Ring Modification: A Theoretical Insights	15
Nanoparticle Aggregation Effects on MHD Nanofluid Flow Over a Permeable Sheet with Stretching/Shrinking and Thermal Radiation	15

Lateral Driver‐Automation Driver Authority Decision Considering Safety of the Intended Functionality	14
Masthead (Adv. Theory Simul. 5/2022)	14
Numerical Analysis and Optimization of a Hybrid Layer Structure for Triplet–Triplet Fusion Mechanism in Organic Light‐Emitting Diodes	14
Impact of Small Scale Storage and Intelligent Scheduling Strategy on Cost Effective and Voltage Secure Operation of Wind+PV+Thermal Hybrid System	14
Tuning Catalytic Performance of C2N/GaN Heterostructure for Hydrogen Evolution Reaction by Doping	14
Editorial for the Special Issue on “Computational Materials Science”	14
Dual Electric‐Double‐Layer Model for Work Function Reduction by Polyethyleneimine Coated on Zinc Oxide: All‐Atom Molecular Dynamics Simulations (Adv. Theory Simul. 1/2025)	14
An Improved Simulated Annealing Algorithm in Dataset Domain for Optimizing Robust Workpiece Fixture Layout	14
The Role of Network Topology on Electro‐Thermal and Optical Characteristics of Transparent Thermal Heaters Based on Embedded Random Metallic Mesh	14
Sphere Last‐Passage Algorithm for Charge Density on a Smooth (Convex) Conducting Surface	14
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Optimizing the Shape and Chemical Ordering of Nanoalloys with Specialized Walkers	14
Neural Network‐Based Sensitivity Analysis of EMHD Carreau‐Gold Bionanomaterial Flow under Radiative‐Reactive Conditions	13
Electronic Structure Analysis of Single‐Crystal Diamond on Iridium Heteroepitaxy: A Density Functional Theory Study	13
A Machine Learning Study to Explore the Structural Basis of Non‐Conjugated Compounds for Their Optical Activity Features	13
Electronic Structure and Topology‐Based Insights into Andrographolides as Potential CDK2 Inhibitors: Comprehensive DFT and Molecular Dynamics Investigation	13
In Silico Repositioning of Various Autoinducer Types as Potential Regulators of the Bacterial Quorum Sensing Network in Pseudomonas aeruginosa : Molecula	13
Optimization of Flow Distribution by Topological Description and Machine Learning in Solution Growth of SiC	13
DFT and TD‐DFT Study of Al‐Based Fluoro‐Perovskites AlMF 3 (M = Ca, Zn, Ge) for Photovoltaic Applications	13
Effect of Pressure on the Structural Characteristics of FeAl Alloys During Solidification Using Molecular Dynamics Simulation	13
Unraveling Temperature Distribution Within Crystalline Silicon PV Modules by Different Finite Element Method‐Based Thermal Modeling Approaches	13
Structure and Field Dependence of Second Harmonic Generation in Asymmetric Three‐Step Quantum Well	13
Highly Sensitive D‐Shaped Optical Fiber Biosensor for Early Cancer Detection Using Surface Plasmon Resonance	13
Development and Assessment of Computational Models Detailing the Influence of Extra‐Framework Cations on the Local Structure, Stability and Structure‐Property Relationships in Geopolymers	12
Research on the Mechanism of Diamond Heteroepitaxial Growth Based on First‐principles Calculations	12
The Stabilization Effect of Agmatine‐Salicylate Ionic Liquids on PARP‐1 for Parkinson's Disease: A Perspective from DFT and MD Simulations (Adv. Theory Simul. 12/2024)	12
First‐Principles Active‐Site Model Design for High‐Entropy‐Alloy Catalyst Screening: The Impact of Host Element Selection on Catalytic Properties (Adv. Theory Simul. 11/2023)	12
First‐Principles and SCAPS‐1D Exploration of CsXO 3 (X = Ta, Nb) as Promising Materials for Photocatalytic and Solar Cell Applications	12
Resolving Structure of ssDNA in Solution by Fusing Molecular Simulations and Scattering Experiments with Machine Learning (Adv. Theory Simul. 12/2023)	12
Electronic and Magnetic Properties of Ga, As/Br and Partial‐Hydrogenation Doped Stanene: First‐Principles Calculations	12
Rational Design of TADF‐Based Organic Photoredox Catalysts: Insights from DFT‐Based Structure–Property Relationships	12
A Hybrid SARIMA‐LSTM Model for Air Temperature Forecasting	12
Point Defects in Buckled Honeycomb PAs Monolayer: A Systematic Study of Stability, Electronic, and Magnetic Properties	12
Masthead (Adv. Theory Simul. 4/2023)	12
Solar Thermal Absorber Using Fe2O3‐SnSe2‐Ti‐Layered Structure Based on Graphene Material	11
Investigation of the Electronic Structure in GaAs/AlxGa1‐xAs Quantum Dots with Four Electrons	11
DFT‐Guided Design of Hydroxytyrosol‐Encapsulated Nanocages: Comparative Insights into Boron Nitride Versus Carbon Fullerenes for Targeted Drug Delivery and Therapeutic Applications	11
TRACE‐Omicron: Policy Counterfactuals to Inform Mitigation of COVID‐19 Spread in the United States	11
Numerical Analysis and Artificial Neural Networks for Solving Nonlinear Tuberculosis Model in SEITR Framework	11
Concerted Mechanism of Carrier Dynamics in Laser‐Excited Fen/(MgO)m(001) Heterostructures from Real‐Time Time‐Dependent DFT	11
Photons as Working Body for Photovoltaic Devices: Conversion of Photon to Electron from a Simplified Perspective	11
Exploration of Half‐Cycle Length of Converging Circular Wavy Duct with Diverging‐Outlet: Turbulent Water Dynamics	11
Molecular Simulation of Functionalized Covalent Organic Framework Membranes for Inorganic Salt Separation	11
Effects of Electron‐Withdrawing and Donating Group Substituents on the Photodissociation Reaction of Diazirine: An Electronic Structure and Non‐Adiabatic Molecular Dynamics Study	11
An Analysis of Elusive Relationships in Floating Zone Growth Using Data Mining Techniques	11
In Silico Identification of Selective KRAS G12D Inhibitor via Machine Learning‐Based Molecular Docking Combined with Molecular Dynamics Simulation	11
Exploring Ligand–Receptor Dynamics: Comparative Analysis of Catecholamines, L‐DOPA, and Epinine Binding to the D 2 Dopamine Receptor	11
Study on the Damage of 6H‐SiC During the Grinding Process by C‐Ion Implantation Based on Molecular Dynamics	11
Design of a Dual‐Band Waveform‐Selective Metasurface Absorber Based on the Combination of Two Resonator Structures Loaded with Nonlinear Circuits	10
A Boundary Integral Equation Formalism for Modeling Multiple Scattering of Light from 3D Nanoparticles Incorporating Nonlocal Effects	10
Crude Oil Leakage Detection Based on DA‐SR Framework	10
First‐Principles Study on Introducing Fluorine Doping and Sulfur Vacancy into MoS2 for Advanced Lithium Storage	10
Modeling SARS‐CoV‐2 True Infections in Catalonia through a Digital Twin	10
Lightweight ViT with Multiscale Feature Fusion for Driving Risk Rating Warning System	10
Analyte‐Driven Clustering of Bio‐Conjugated Magnetic Nanoparticles	10
Band Gap Calculations for Thorium‐Doped LiCAF	10
Numerical Modeling of the Collective Behavior of Scarab Beetles Transporting Dung Balls and Competing for Them on Complex Terrain	10
Coding‐Feeding Metasurface for Diffusion and Dual‐Band Emission (Adv. Theory Simul. 8/2022)	10
Computation of the Binding Energies between Human ACE2 and Spike RBDs of the Original Strain, Delta and Omicron Variants of the SARS‐CoV‐2: A DFT Simulation Approach	10
3D Hierarchical Graphene‐CNT Anode for Sodium‐Ion Batteries: a First‐Principles Assessment	10
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Closed‐Loop Control of Front Speed During Frontal Polymerization of Dicyclopentadiene—A Numerical Study	10
Quantum Dynamics in Confined Pseudo‐Harmonic Oscillator in a Time‐Dependent Moving Boundary	10
Enhancing Energy Efficiency and Battery Lifetime in Cardiac Implantable Devices using Optimized RNN‐LSTM	10
DFT Study of the Possible Mechanisms for Synthesizing α‐Cyanophosphonates from β‐Nitrostyrenes	10
Simulation of the Thermal Behavior of a Photovoltaic Solar Panel Using Recent Explicit Numerical Methods	10
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Statistical Inference and Simulation for the Maxwell‐Boltzmann Distribution	10
Dedicated Boundary Element Modeling for Nanoparticle‐on‐Mirror Structures Incorporating Nonlocal Hydrodynamic Effects	10
Exploration of New 212 MAX Phases: M2AB2 (M = Mo, Ta; A = Ga, Ge) via DFT Calculations	10
Theoretical Study on Functionalizing A–D–A Type Non‐Fullerene Acceptor by Fused Rings and Side Chains for Organic Solar Cells	10
Concurrent Characterization of Surface Diffusion and Intermixing of Ge on Si: A Classical Molecular Dynamics Study	10
Effective Nitrogen Incorporation for High‐Potential Anthracene Cathodes with Conjugated Frameworks	9
Arrhenius Activation Energy Impact on 3D Unsteady Carreau Nanofluid Flow with Joule Heating and Nonlinear Thermal Radiation by Taylor Wavelet	9
Electronic Performance and Schottky Contact of 2D GeH/InSe and GeH/In2Se3 Heterostructures: Strain Engineering and Electric Field Tunability	9
Theory for Reversible Electron Transfer Admittance with Diffusion and Electric Double Layer Coupling at Rough Fractal Electrodes	9
Theory of Truncation Resonances in Continuum Rod‐Based Phononic Crystals with Generally Asymmetric Unit Cells	9
Modeling the Coupled Mass‐Heat Transport in Lennard–Jones‐Like Binary Mixtures by Approach‐to‐Equilibrium Molecular Dynamics (Adv. Theory Simul. 4/2024)	9
A Processing and Analytics System for Microscopy Data Workflows: The Pycroscopy Ecosystem of Packages	9
An Efficient Iterative Method for Nonlinear Fractional Integro‐Differential Equations of Variable Order with Delay	9

Nano‐ to Mm‐Scale Fluid Dynamic Phenomena Induced by Plasmon‐Assisted Photothermal Effect in Microfluidic Channels	9
An Intelligent, User‐Inclusive Pipeline for Organic Semiconductor Design	9
Simulation of Magnetically Targeted Drug Delivery for Two‐Phase Blood Flow in Stenotic Arteries Under Hall and Ion Influence	9
Modeling n$n$‐Type GaAs/AlGaAs Double Quantum Well Properties with Schrödinger‐Poisson Equations	9
Density Functional Theory Study on the Impact of External Magnetic Fields on the Photocatalytic Properties of Metal‐Doped Titanium Dioxide	9
Enhanced Photon Harvesting in Wedge Tandem Solar Cell	9
Phase Prediction in Equimolar Quaternary Medium‐Entropy Alloys via Interpretable XGBoost Modeling	9
Beyond Traditional Perovskites: Xenon's Influence on the Vibrational and Electronic Properties of K4Xe3O12	9
ICOHPs as a More Reliable Indicator than Adsorption Energies to Predict Corrosive Effects: A Density Functional Theory Investigation Into Degradation of Alumina by Chlorine‐Containing Corroders	9
Line Edge Roughness Effects on the Thermoelectric Properties of Armchair Black Phosphorene Nanoribbons	9
Machine Learning‐Based Optimization and Performance Enhancement of CH3NH3SnBr3 Perovskite Solar Cells with Different Charge Transport Materials Using SCAPS‐1D and wxAM	9
Molecular Dynamics‐Based Conformational Simulation Method for Analysis of Arrival Time Distributions in Ion Mobility Mass Spectrometry (Adv. Theory Simul. 11/2024)	9
Effects of the Electron Concentration, d‐Orbital Energy Level, and Atomic Mismatch on Quantitative Phase Prediction in Complex Concentrated Alloys (CCAs): Empirical Criteria and Machine Learning Insig	9
Multi‐Phase Field Model of Laser Powder Bed Fusion Based Additive Manufacturing of IN718 Superalloy	9
Electro‐Thermally Driven Vanadium Dioxide Based Guided Wave THz Modulator	8
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Wetting and Dewetting Behaviors of Droplets on the Nanoring Surface	8
Coarse‐Grained Molecular Dynamics Study on Naphthalene‐Based Solid Additives for Optimizing Morphology in PM6: PYIT Organic Solar Cells	8
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Temperature‐Tunable Terahertz Perfect Absorber Based on All‐Dielectric Strontium Titanate (STO) Resonator Structure	8
Enhancing Solar Forecasting Accuracy with Sequential Deep Artificial Neural Network and Hybrid Random Forest and Gradient Boosting Models across Varied Terrains (Adv. Theory Simul. 7/2024)	8
Isolation Intervals of the Real Roots of the Parametric Cubic Equation and Improved Complete Root Classification	8
Investigation of RBFNN Based on Improved PSO Optimization Algorithm for Performance and Emissions Prediction of a High‐Pressure Common‐Rail Diesel Engine	8
Reliability Analysis Based on Mixture of Lindley Distributions with Artificial Neural Network	8
Insights into the Dynamics and Binding Mechanisms of the Alkhumra Virus NS2B/NS3 Protease: A Molecular Dynamics Study	8
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Masthead (Adv. Theory Simul. 7/2022)	8
Evacuation Simulation of a Passenger Ship Fire Based on a Modified Cellular Automaton	8
Machine Learning Accelerates Molten Salt Simulations: Thermal Conductivity of MgCl2‐NaCl Eutectic	8
Enhanced Selectivity by Planar Hyper‐Coordinate Transition Metals for Biosensing	8
Hierarchical Multiresolution Design of Bioinspired Structural Composites Using Progressive Reinforcement Learning	8
Solid Lubricant in the Insect Leg Joints: Numerical Simulation of Tribological Properties	8
Structural Evolution and AC Conductivity of Ag + Doped Chalcogenide System: Explanation Using DFT	8
First Principles Investigations of Mild Steel Corrosion Inhibition by Dopamine Derivatives in HCl Solution	8
A New Enthalpy of Formation Test Set Designed for Organic Fluorine Containing Compounds (Adv. Theory Simul. 8/2022)	8
Optically Switchable Fluorescence Enhancement at Critical Interparticle Distances	8
Switching the Luminescence between TADF and RTP for Organic D‐A‐D Emitters: The Role of D‐A Connection Modes	8
Dynamical Numerical Model of the Molluscan Radula in its Interaction with the Substrate and Food Particles	8
Exploring Phonon Interference: Insights From a Nano‐Scale Silicon Double Slit Atomistic Simulation	8
Peridynamic Framework to Model Additive Manufacturing Processes	8
Topology Optimization of Auxetic Hyperelastic Biomaterials for Enhanced Tailored Properties and Ultra‐High Expansion	8
Investigation of Rotary Photon Drag of Generated Structured Light in a Five Level Atomic Medium	7
Dual Electric‐Double‐Layer Model for Work Function Reduction by Polyethyleneimine Coated on Zinc Oxide: All‐Atom Molecular Dynamics Simulations	7
Study on the Binding Selectivity of Three Pyridinone Analogs With BRD4 Using Multiple Molecular Dynamics Simulations	7
Creation of Three‐Scroll Hidden Conservative Lorenz‐Like Chaotic Flows	7
Mathematical Modeling and Numerical Simulations of Influenza Transmission Dynamics with Structured Infectious Population	7
DrLungker: A Deep Ensemble Learning Framework for Predicting Anti‐Lung Cancer Compound Activity and Validating Multitarget Potency through WaterMap, DFT, MD Simulations, and MM‐GBSA Analysis	7
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Fast and Accurate Determination of the Singlet–Triplet Gap in Donor–Acceptor and Multiresonance TADF Molecules by Using Hole–Hole Tamm–Dancoff Approximated Density Functional Theory	7
Comparative Study of Buffer Layers in Carbon Nanotube Based Heterostructure Solar Cells: A Numerical Simulation Approach	7
Molecular Dynamics Study on Polymer Nanocomposite on a Substrate with Different Nanoparticle Architecture	7
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How to Compute the Contact Angle inside an Opaque Capillary Tube: A Universal Equation (Adv. Theory Simul. 5/2022)	7
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An Integrated Machine Learning Model and Induced‐Fit Docking for Identifying EGFR Inhibitors from Marine Natural Products	7
Ferrocene Appended Linear Chromophores for Aggregation‐Induced Emission (AIE) and Nonlinear Optics (NLO): Combined Experimental and Theoretical Studies	7
Revisiting the Dielectric Breakdown in a Polycrystalline Ferroelectric: A Phase‐Field Simulation Study	7
Multiple Orbital Angular Momentum Beams with High‐Purity of Transmission‐Coding Metasurface (Adv. Theory Simul. 4/2023)	7
Bandgap Engineering of Cesium Lead Halide Perovskite CsPbBr3 through Cu Doping	7
Molybdenum Disulfide‐based Lossy Mode Resonance Sensors: Uncovering Wider Dynamic Range and High Sensitivity Through Computational Approaches	7
Photochemical Transformation of 1,3‐Cycloheptadiene to a Bicyclic Product: A Multireference State‐Averaged CASSCF Surface Hopping Dynamics Study	7
A parametrically‐Conditioned Deep Learning Surrogate for Coherent Spinodal Decomposition	7
Unveiling the Thermoelectric Properties of Some Bismuth Based Half Heuslers: A First‐Principles Perspective	7
Accelerating Porous Media Flow Simulations With Fourier Neural Operators: An Application to Geologic Storage of CO 2	7
Computational Design and Assessment of Bi‐Heterocyclic Donepezil Derivatives as Enhanced Acetylcholinesterase Inhibitors	7
Self‐Organized Stick Insect‐Like Locomotion under Decentralized Adaptive Neural Control: From Biological Investigation to Robot Simulation	7
R‐Vine Copulas for Data‐Driven Quantification of Descriptor Relationships in Porous Materials	7
Non‐Monotonic Variation of the Low Lattice Thermal Conductivity with Temperature in Penta‐HgO2 Sheet	7
Suitability of Transition Metal Decorated Graphene for Carcinogenic Water Pollutants Detection: Computational Insight	7
DBFN: Double Branch Fusion Network for Vital Components and Defect Detection of Transmission Line	7
Novel Estimation of Nanofiber Diameter from SEM Images Using Deep Feature Embeddings and Machine Learning Models	7
Novel Insights into Strain‐Driven Modifications in Electronic, Optical, and Charge Distribution Properties of Janus γ‐Si2XY (X/Y = S, Se, Te) Monolayers	7
Deep Learning Approach for Predicting Efficiency in Organic Photovoltaics from 2D Molecular Images of D/A Pairs	7
An Artificial Computational Procedure for the Nonlinear Diarrhea Disease System With the Effects of Treatment and Vaccination	7
A Computational Biophysical Approach to Inhibit the Oncogenic Activity of CRIPTO Protein in Human Cancers	7
Entropy Generation and Thermal Performance Analysis of MHD Ternary Hybrid Nanofluid Jeffery–Hamel Flow Under Heat Generation/Absorption	7
Multilayer C and BN δ‐Graphyne Sheets: An Exploration of Electronic and Optical Characteristics	7
Investigating the High Electron Mobilities and Transport Scattering Processes in 2D Non‐Van Der Waals Bi 2 O 2	7
Masthead (Adv. Theory Simul. 12/2024)	7
Magnetic and Electric Properties and Their Regulation of the Intrinsic Half‐Metallic Multiferroic Monolayers AV2S4	6
Predicting Electronic Structure of Realistic Amorphous Surfaces (Adv. Theory Simul. 11/2023)	6
Expanding Design Spaces in Digital Composite Materials: A Multi‐Input Deep Learning Approach Enhanced by Transfer Learning and Multi‐kernel Network	6
Modulating Optical Properties of Graphene with the help of Two‐Dimensional Metal‐Organic Networks	6
Building Models in Pairs for Cross‐Verification Using SDL and DEVS	6
Masthead (Adv. Theory Simul. 10/2023)	6
A Multi‐Directional GaN/TiO2 Cuboidal Nanowire Junctionless FET‐Based Ultra‐High Pressure Sensor: A Design Perspective	6
Critical Behavior and Magnetocaloric Properties of LPSMO Nanocrystals via Landau Theory	6
A Comprehensive Investigation on Temperature‐Dependent Small‐Signal Characterization and Modeling of GaN HEMT on Si Substrate	6
Convoluted Magnetoresistance and Magnetic Reversal Processes in Ni–Fe Segmented Cylindrical Nanodots with Tunable Size and Composition for Technological Applications	6
Masthead (Adv. Theory Simul. 2/2023)	6
A Degradation‐Responsive Framework for Long‐Term PV Power Estimation	6
FMint: Bridging Human Designed and Data Pretrained Models for Differential Equation Foundation Model for Dynamical Simulation	6
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The Application of Supervised Learning Algorithms in Predicting the Formation Energy of NLO Crystals	6