Advanced Theory and Simulations

Article	Citations
Programmable Truncated Cuboctahedral Origami Metastructures Actuated by Shape Memory Polymer Hinges (Adv. Theory Simul. 12/2024)	104
Fermi Surface Topology and Rashba‐Edelstein Charge‐Spin Conversion in Lead‐Halide Perovskites	82
Validating the Novel Electron Transport Layer with the Use of Experimentally Studied D18:Y6 Bulk Heterojunction Solar Cell	80
A Quantum Chemistry Approach of Breast Cancer Drugs Bound to Human Serum Albumin	65
Quantile Correlation‐Based Sufficient Variable Screening by Controlling False Discovery Rate	64
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Metasurface Based Spin‐Selective Wollaston‐and‐Rochon‐Prism‐Like Circularly Polarized Beam Splitter	56
g‐C3N4‐Supported Metal‐Pair Catalysts toward Efficient Electrocatalytic Nitrogen Reduction: A Computational Evaluation	50
Heterogeneity in Silk Piezoelectricity	48
Accurate Description of Coulombic Interactions in Organic Field‐Effect Transistors Enabled by Efficient 3D Poisson's Equation Solver with Mixed Boundary Conditions	48
Tunable Bandgap Design of Soft Phononic Crystals Using Topology Optimization (Adv. Theory Simul. 7/2022)	46
Modeling and Performance Optimization of Louvered Fin Radiators in Negative Gauge Pressure Condition	46
Amino Acid Sorting Based on Bifurcated Nanochannels with Tunable Surface Charge	44
First Order Methods for Geometric Optimization of Crystals: Theoretical Derivations	40
Biomechanical Finite Element Simulation of Cochlear Implant Surgical Robot Drilling Through Direct Cochlear Access	39
Issue Information (Adv. Theory Simul. 8/2025)	37
First‐Principles Investigation of the T‐ and M‐Centers in Silicon Using Meta‐GGA Functionals	37
Linear and Nonlinear Optical Properties of Symmetric and Asymmetric Double Triangular Quantum Dots Withinside the Presence of Magnetic Field	32
Mechanical Properties of Single and Polycrystalline Solids from Machine Learning	31
A Study on Ti‐Nb Alloys with Different Composition for Orthopedic Application Using MD Simulations and Experiments	30
Optimization of the Properties of Functionalized BC 3 Monolayer for Superior Electrode of Solid‐State Sodium‐Ion Batteries	30
How Can the PtPd‐Based High‐Entropy Alloy Triumphs Conventional Twc Catalyst During the NO Reduction? A Density Functional Theory Study	30
Reinforcement Learning Approach to Advance Non‐Fullerene Acceptor‐Based Semi‐Transparent Organic Solar Cell	27
QSAR‐Based Machine Learning Reveals a Repurposed Dual‐Function G4 Ligand against Ensitrelvir‐Resistant SARS‐CoV‐2 Main Protease	26

Modeling and Performance Analysis of Indoor Bifacial Perovskite Photovoltaics with SCAPS‐1D	26
Establishing the NiMo6Se8 Chevrel Phase as a Promising Material Using DFT	25
Tunable Bandgap Design of Soft Phononic Crystals Using Topology Optimization	25
2D Semiconducting Polymers Based on Aromatic 1,5‐Diheterocines with Oxygen and Nitrogen	25
Kinetic Properties of Oxygen Evolution Reaction Catalysis in Hematite	24
Energy Symmetry Breaking of Dirac and Weyl Fermions in Magnetized Spinning Conical Geometries	24
Investigation for Carbonation Mechanism of Tobermorite 9 Å: A Combination of DFT and Ab Initio Molecular Dynamics Study	24
Computational Investigation on the Mechanism of Electrocatalytic Water Oxidation by Copper(II) Porphyrin	23
Binder Jetting Additive Manufacturing: Spreading and Permeation of Multiple Micron Droplets in Porous Media	23
Estimation of Lithium‐Ion Battery State of Charge for Electric Vehicles Using an Adaptive Joint Algorithm	23
Extending the Single‐Diode Model With Spectral Sensitivity for Different PV Materials Under Varying Solar Spectra	22
Scalable Low‐Power Skyrmionic Logic Gate Library	22
The Role of Cobalt Clusters (Con, n = 1–5) Supported on Defective γ–Graphyne for Efficient Hydrogen Adsorption: A First Principles Study	22
Designing Ultrafast Cooling Rate for Room Temperature Electrocaloric Effects by Phase‐Field Simulations	21
Composition and Structure Based GGA Bandgap Prediction Using Machine Learning Approach	21
Machine Learning Guided Strategies to Develop High Efficiency Indoor Perovskite Solar Cells	20
Issue Information (Adv. Theory Simul. 12/2025)	20
Quasi‐1D Antiferroelectricity in Centrosymmetric CsTaS3 Crystal	20
Unlocking Adhesion at Polydopamine–Graphene Interfaces: A Computational Insight	19
Paying Comprehensive Attention to the ESPT Mechanism and Luminescent Property of Salicylic Acid and Its Derivatives in Various Microenvironments	19
Computational Modeling for Intelligent Surface Plasmon Resonance Sensor Design and Experimental Schemes for Real‐Time Plasmonic Biosensing: A Review	18
Interpretable Artificial Neural Networks for Band Gap Prediction in 2D Hybrid Organic–Inorganic Perovskites	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	17
Prediction of Chemical Reactivity Parameters via Data‐Driven Approach	17
Lead‐Free Na2ZrTeO6 Double Perovskite: A Promising Candidate for High‐Temperature and Optoelectronic Applications	17
Enhancing Fast RISC in Hot‐Exciton Thermally Activated Delayed Fluorescence Emitter Through Fused Ring Modification: A Theoretical Insights	17
A Dual Neural Network Approach with PID Control and Reference Tracking to Enhance Oil Recovery	16
Predicting Polyolefin Microstructure: A Parallelized Multidimensional Model for Metallocene‐Catalyzed Copolymerization of Propylene and 1‐Decene	16
Threefold Impact on Reaction Coordinate Mapping of Zirconium Based Tri‐Chalcogenide Pseudo‐Monolayers as Emerging Ultrathin Catalysts for Water Splitting	16
Elucidating the Oxidation Process and Enhanced Stability of Black Phosphorus through NTCDA Passivation: A Molecular Dynamics Study	16
Theoretical Revelation of Cu3BiS3‐Based Thin Film PV Cell Exerting Various Carrier Transport Layers	16
The Physical Model and Numerical Investigation of B‐Equations Based on Quintic Trigonometric B‐Spline Collocation Technique with Finite Difference and Crank‐Nicolson Schemes	16
Theoretical Study on Thermoelectric Performance of N‐Type Mg3(Sb,Bi)2 Single Crystal for Cooling or Power Generation	16
Lattice Model of Fluid Transport in Mixed Matrix Membranes	16
Thallium Nitride Nanosensors for Selective Detection of CO2, CO, NO, and BF3 Gases: Insights from Ab Initio Molecular Dynamics	16
Exploring a COVID‐19 Endemic Scenario: High‐Resolution Agent‐Based Modeling of Multiple Variants (Adv. Theory Simul. 1/2023)	15
Anisotropic Crystal Structure and High Electron Mobility of Novel Ternary Janus P6XY Monolayers (X/Y = S, Se, Te): First‐Principles Examinations	15
Quantum Analog Annealing of Gain‐Dissipative Ising Machine Driven by Colored Gaussian Noise	15
Data Science Applied to Carbon Materials: Synthesis, Characterization, and Applications (Adv. Theory Simul. 2/2022)	15
Deep Reinforcement Learning Applied to Wake Steering	15
FR2/mmWave, N258 and N261 Bands, 5G Frequency‐Compatible Ultra‐Thin Metamaterial Absorber with Polarization Insensitivity for EMI shielding Applications	15
Topology Optimization Enabled High Performance and Easy‐to‐Fabricate Hybrid Photonic Crystals	15
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Machine‐Learned Modeling for Accelerating Organic Solvent Design in Metal‐Ion Batteries	15
Consecutive Planar and Spherical Aromatic Arrays. Shielding Cone Behavior in Multiple Planar‐Spherical Aromatics from Phenyl and Carboranes Motifs	15
Molecular Dynamics Modelling of Changes for Packing Structures and Atomic Pressure as Well as Thermodynamics Behaviors of Ag Clusters on Heating and Cooling	14
Nanoparticle Aggregation Effects on MHD Nanofluid Flow Over a Permeable Sheet with Stretching/Shrinking and Thermal Radiation	14
Tuning Catalytic Performance of C2N/GaN Heterostructure for Hydrogen Evolution Reaction by Doping	14
Simulation of Factor on SOC Inconsistency within a Series‐Connected Lithium‐Ion Battery Pack	14
Predicting Photodetector Responsivity through Machine Learning	14

Adsorption Mechanism and Optical Behaviors of Typical Volatile Organic Compounds on Pristine and Cu/Ni‐Modified C3N Monolayer: A First‐Principles Study	14
DFT Study of High‐Curie‐Temperature Ferromagnetism in α‐borophene Nanoribbons for Spintronic Applications	14
Realistic Estimation of Critical Exponents for Predicting the Magnetocaloric Effect in La0.7Sr0.3–xSmxMn0.95Ni0.05O3 (x = 0, 0.05, 0.1	14
Atomistic Insights into Carbon Dioxide Sequestration in Natural Gas Hydrates in the Presence of Mixture of Flue and Noble Gases	14
Adaptive Output Feedback Control for Uncertain Nonlinear Systems with Unknown Modeling Errors	14
An Improved Simulated Annealing Algorithm in Dataset Domain for Optimizing Robust Workpiece Fixture Layout	13
Masthead (Adv. Theory Simul. 5/2022)	13
Editorial for the Special Issue on “Computational Materials Science”	13
Exploring Coupled Martensitic and Order–Disorder Phase Transitions in Fe7Pd3 Shape Memory Alloys Equilibrated Along the Bain Path: An Embedded Atom Method and Ab Initio Based Mon	13
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)	13
Coupled Ionic–Electronic Charge Transport in Organic Neuromorphic Devices	13
Computational Modelling of Doubly‐Photopolymerized Holographic Biosensors	13
Impact of Small Scale Storage and Intelligent Scheduling Strategy on Cost Effective and Voltage Secure Operation of Wind+PV+Thermal Hybrid System	13
Lateral Driver‐Automation Driver Authority Decision Considering Safety of the Intended Functionality	13
The Role of Network Topology on Electro‐Thermal and Optical Characteristics of Transparent Thermal Heaters Based on Embedded Random Metallic Mesh	13
Sphere Last‐Passage Algorithm for Charge Density on a Smooth (Convex) Conducting Surface	13
Electronic Structure and Topology‐Based Insights into Andrographolides as Potential CDK2 Inhibitors: Comprehensive DFT and Molecular Dynamics Investigation	12
Electronic Structure Analysis of Single‐Crystal Diamond on Iridium Heteroepitaxy: A Density Functional Theory Study	12
Unraveling Temperature Distribution Within Crystalline Silicon PV Modules by Different Finite Element Method‐Based Thermal Modeling Approaches	12
A Machine Learning Study to Explore the Structural Basis of Non‐Conjugated Compounds for Their Optical Activity Features	12
A Hybrid SARIMA‐LSTM Model for Air Temperature Forecasting	12
Optimizing the Shape and Chemical Ordering of Nanoalloys with Specialized Walkers	12
Electronic Structure, Bonding, and Stability of Boron Subphthalocyanine Halides and Pseudohalides	12
Effect of Pressure on the Structural Characteristics of FeAl Alloys During Solidification Using Molecular Dynamics Simulation	12
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In Silico Repositioning of Various Autoinducer Types as Potential Regulators of the Bacterial Quorum Sensing Network in Pseudomonas aeruginosa : Molecula	12
Neural Network‐Based Sensitivity Analysis of EMHD Carreau‐Gold Bionanomaterial Flow under Radiative‐Reactive Conditions	12
Numerical Analysis and Optimization of a Hybrid Layer Structure for Triplet–Triplet Fusion Mechanism in Organic Light‐Emitting Diodes	12
Modeling the Performance of Dy3+‐Based Boltzmann Thermometers by the Judd–Ofelt Theory	12
Optimization of Flow Distribution by Topological Description and Machine Learning in Solution Growth of SiC	12
Research on the Mechanism of Diamond Heteroepitaxial Growth Based on First‐principles Calculations	11
Investigation of the Electronic Structure in GaAs/AlxGa1‐xAs Quantum Dots with Four Electrons	11
Electronic and Magnetic Properties of Ga, As/Br and Partial‐Hydrogenation Doped Stanene: First‐Principles Calculations	11
Exploring Ligand–Receptor Dynamics: Comparative Analysis of Catecholamines, L‐DOPA, and Epinine Binding to the D 2 Dopamine Receptor	11
Lightweight ViT with Multiscale Feature Fusion for Driving Risk Rating Warning System	11
Concerted Mechanism of Carrier Dynamics in Laser‐Excited Fen/(MgO)m(001) Heterostructures from Real‐Time Time‐Dependent DFT	11
Resolving Structure of ssDNA in Solution by Fusing Molecular Simulations and Scattering Experiments with Machine Learning (Adv. Theory Simul. 12/2023)	11
Point Defects in Buckled Honeycomb PAs Monolayer: A Systematic Study of Stability, Electronic, and Magnetic Properties	11
Study on the Damage of 6H‐SiC During the Grinding Process by C‐Ion Implantation Based on Molecular Dynamics	11
Rational Design of TADF‐Based Organic Photoredox Catalysts: Insights from DFT‐Based Structure–Property Relationships	11
Numerical Analysis and Artificial Neural Networks for Solving Nonlinear Tuberculosis Model in SEITR Framework	11
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)	11
Masthead (Adv. Theory Simul. 4/2023)	11
3D Hierarchical Graphene‐CNT Anode for Sodium‐Ion Batteries: a First‐Principles Assessment	11
Development and Assessment of Computational Models Detailing the Influence of Extra‐Framework Cations on the Local Structure, Stability and Structure‐Property Relationships in Geopolymers	11
Dedicated Boundary Element Modeling for Nanoparticle‐on‐Mirror Structures Incorporating Nonlocal Hydrodynamic Effects	10
TRACE‐Omicron: Policy Counterfactuals to Inform Mitigation of COVID‐19 Spread in the United States	10
An Analysis of Elusive Relationships in Floating Zone Growth Using Data Mining Techniques	10
Molecular Simulation of Functionalized Covalent Organic Framework Membranes for Inorganic Salt Separation	10
Modeling SARS‐CoV‐2 True Infections in Catalonia through a Digital Twin	10
Enhancing Energy Efficiency and Battery Lifetime in Cardiac Implantable Devices using Optimized RNN‐LSTM	10
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	10
DFT Study of the Possible Mechanisms for Synthesizing α‐Cyanophosphonates from β‐Nitrostyrenes	10
Simulation of Magnetically Targeted Drug Delivery for Two‐Phase Blood Flow in Stenotic Arteries Under Hall and Ion Influence	10
Exploration of Half‐Cycle Length of Converging Circular Wavy Duct with Diverging‐Outlet: Turbulent Water Dynamics	10
Solar Thermal Absorber Using Fe2O3‐SnSe2‐Ti‐Layered Structure Based on Graphene Material	10
Closed‐Loop Control of Front Speed During Frontal Polymerization of Dicyclopentadiene—A Numerical Study	10
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)	10
DFT‐Guided Design of Hydroxytyrosol‐Encapsulated Nanocages: Comparative Insights into Boron Nitride Versus Carbon Fullerenes for Targeted Drug Delivery and Therapeutic Applications	10
Exploration of New 212 MAX Phases: M2AB2 (M = Mo, Ta; A = Ga, Ge) via DFT Calculations	10
Enhanced Photon Harvesting in Wedge Tandem Solar Cell	10
Statistical Inference and Simulation for the Maxwell‐Boltzmann Distribution	10
Theory for Reversible Electron Transfer Admittance with Diffusion and Electric Double Layer Coupling at Rough Fractal Electrodes	10
Effects of Electron‐Withdrawing and Donating Group Substituents on the Photodissociation Reaction of Diazirine: An Electronic Structure and Non‐Adiabatic Molecular Dynamics Study	10
In Silico Identification of Selective KRAS G12D Inhibitor via Machine Learning‐Based Molecular Docking Combined with Molecular Dynamics Simulation	10
Theoretical Study on Functionalizing A–D–A Type Non‐Fullerene Acceptor by Fused Rings and Side Chains for Organic Solar Cells	10
Photons as Working Body for Photovoltaic Devices: Conversion of Photon to Electron from a Simplified Perspective	10
Theory of Truncation Resonances in Continuum Rod‐Based Phononic Crystals with Generally Asymmetric Unit Cells	10
First‐Principles Study on Introducing Fluorine Doping and Sulfur Vacancy into MoS2 for Advanced Lithium Storage	10
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Quantum Dynamics in Confined Pseudo‐Harmonic Oscillator in a Time‐Dependent Moving Boundary	9
Effective Nitrogen Incorporation for High‐Potential Anthracene Cathodes with Conjugated Frameworks	9
An Efficient Iterative Method for Nonlinear Fractional Integro‐Differential Equations of Variable Order with Delay	9
Modeling n$n$‐Type GaAs/AlGaAs Double Quantum Well Properties with Schrödinger‐Poisson Equations	9
Coding‐Feeding Metasurface for Diffusion and Dual‐Band Emission (Adv. Theory Simul. 8/2022)	9
A Processing and Analytics System for Microscopy Data Workflows: The Pycroscopy Ecosystem of Packages	9
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Simulation of the Thermal Behavior of a Photovoltaic Solar Panel Using Recent Explicit Numerical Methods	9
An Intelligent, User‐Inclusive Pipeline for Organic Semiconductor Design	9
Electronic Performance and Schottky Contact of 2D GeH/InSe and GeH/In2Se3 Heterostructures: Strain Engineering and Electric Field Tunability	9

Design of a Dual‐Band Waveform‐Selective Metasurface Absorber Based on the Combination of Two Resonator Structures Loaded with Nonlinear Circuits	9
Crude Oil Leakage Detection Based on DA‐SR Framework	9
Band Gap Calculations for Thorium‐Doped LiCAF	9
Nano‐ to Mm‐Scale Fluid Dynamic Phenomena Induced by Plasmon‐Assisted Photothermal Effect in Microfluidic Channels	9
Analyte‐Driven Clustering of Bio‐Conjugated Magnetic Nanoparticles	9
Arrhenius Activation Energy Impact on 3D Unsteady Carreau Nanofluid Flow with Joule Heating and Nonlinear Thermal Radiation by Taylor Wavelet	9
Phase Prediction in Equimolar Quaternary Medium‐Entropy Alloys via Interpretable XGBoost Modeling	9
Tuning Magnetic Order in CrI3 Bilayers via Moiré Patterns	9
Multi‐Phase Field Model of Laser Powder Bed Fusion Based Additive Manufacturing of IN718 Superalloy	9
A Boundary Integral Equation Formalism for Modeling Multiple Scattering of Light from 3D Nanoparticles Incorporating Nonlocal Effects	9
Numerical Modeling of the Collective Behavior of Scarab Beetles Transporting Dung Balls and Competing for Them on Complex Terrain	9
Single‐Molecule Fluorescence Enhancement by Plasmonic Core–Shell Nanostructures Incorporating Nonlocal Effects	9
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	9
Beyond Traditional Perovskites: Xenon's Influence on the Vibrational and Electronic Properties of K4Xe3O12	9
Line Edge Roughness Effects on the Thermoelectric Properties of Armchair Black Phosphorene Nanoribbons	9
Concurrent Characterization of Surface Diffusion and Intermixing of Ge on Si: A Classical Molecular Dynamics Study	9
Lithium‐Ion Battery State of Charge Estimation Using a New Extended Nonlinear State Observer	8
Microscopic Insights into the Effects of Surface Chemistry and Roughness (Adv. Theory Simul. 1/2022)	8
Electro‐Thermally Driven Vanadium Dioxide Based Guided Wave THz Modulator	8
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Insights into the Dynamics and Binding Mechanisms of the Alkhumra Virus NS2B/NS3 Protease: A Molecular Dynamics Study	8
Novel Insights into Strain‐Driven Modifications in Electronic, Optical, and Charge Distribution Properties of Janus γ‐Si2XY (X/Y = S, Se, Te) Monolayers	8
Solid Lubricant in the Insect Leg Joints: Numerical Simulation of Tribological Properties	8
First Principles Investigations of Mild Steel Corrosion Inhibition by Dopamine Derivatives in HCl Solution	8
Isolation Intervals of the Real Roots of the Parametric Cubic Equation and Improved Complete Root Classification	8
A New Enthalpy of Formation Test Set Designed for Organic Fluorine Containing Compounds (Adv. Theory Simul. 8/2022)	8
Machine Learning‐Based Optimization and Performance Enhancement of CH3NH3SnBr3 Perovskite Solar Cells with Different Charge Transport Materials Using SCAPS‐1D and wxAM	8
Molecular Dynamics‐Based Conformational Simulation Method for Analysis of Arrival Time Distributions in Ion Mobility Mass Spectrometry (Adv. Theory Simul. 11/2024)	8
Bandgap Engineering of Cesium Lead Halide Perovskite CsPbBr3 through Cu Doping	8
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Masthead (Adv. Theory Simul. 7/2022)	8
A Gradient Model for the Spatial Patterns of Cities	8
Real‐Time and Image‐Based AQI Estimation Based on Deep Learning	8
Wetting and Dewetting Behaviors of Droplets on the Nanoring Surface	8
Peridynamic Framework to Model Additive Manufacturing Processes	8
Theoretical Prediction and Thermal Transport Properties of Novel Monolayer TlPt2Se3	8
Modeling the Coupled Mass‐Heat Transport in Lennard–Jones‐Like Binary Mixtures by Approach‐to‐Equilibrium Molecular Dynamics (Adv. Theory Simul. 4/2024)	8
Optically Switchable Fluorescence Enhancement at Critical Interparticle Distances	8
Influence of Dimensionality on the Charge Density Wave Phase of 2H‐TaSe2	8
Dynamical Numerical Model of the Molluscan Radula in its Interaction with the Substrate and Food Particles	8
Molybdenum Disulfide‐based Lossy Mode Resonance Sensors: Uncovering Wider Dynamic Range and High Sensitivity Through Computational Approaches	8
Exploring Phonon Interference: Insights From a Nano‐Scale Silicon Double Slit Atomistic Simulation	8
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Reliability Analysis Based on Mixture of Lindley Distributions with Artificial Neural Network	7
Machine Learning Accelerates Molten Salt Simulations: Thermal Conductivity of MgCl2‐NaCl Eutectic	7
Evacuation Simulation of a Passenger Ship Fire Based on a Modified Cellular Automaton	7
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)	7
Hierarchical Multiresolution Design of Bioinspired Structural Composites Using Progressive Reinforcement Learning	7
Self‐Organized Stick Insect‐Like Locomotion under Decentralized Adaptive Neural Control: From Biological Investigation to Robot Simulation	7
Mathematical Modeling and Numerical Simulations of Influenza Transmission Dynamics with Structured Infectious Population	7
Creation of Three‐Scroll Hidden Conservative Lorenz‐Like Chaotic Flows	7
Dual Electric‐Double‐Layer Model for Work Function Reduction by Polyethyleneimine Coated on Zinc Oxide: All‐Atom Molecular Dynamics Simulations	7
Multiple Orbital Angular Momentum Beams with High‐Purity of Transmission‐Coding Metasurface (Adv. Theory Simul. 4/2023)	7
Structural Evolution and AC Conductivity of Ag+ Doped Chalcogenide System: Explanation Using DFT	7
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Switching the Luminescence between TADF and RTP for Organic D‐A‐D Emitters: The Role of D‐A Connection Modes	7
Topology Optimization of Auxetic Hyperelastic Biomaterials for Enhanced Tailored Properties and Ultra‐High Expansion	7
Density Functional Theory Study on the Impact of External Magnetic Fields on the Photocatalytic Properties of Metal‐Doped Titanium Dioxide	7
Non‐Monotonic Variation of the Low Lattice Thermal Conductivity with Temperature in Penta‐HgO2 Sheet	7
Ferrocene Appended Linear Chromophores for Aggregation‐Induced Emission (AIE) and Nonlinear Optics (NLO): Combined Experimental and Theoretical Studies	7
R‐Vine Copulas for Data‐Driven Quantification of Descriptor Relationships in Porous Materials	7
Localized Modes in Nonlinear Fractional Systems with Deep Lattices	7
Novel Estimation of Nanofiber Diameter from SEM Images Using Deep Feature Embeddings and Machine Learning Models	7
How to Compute the Contact Angle inside an Opaque Capillary Tube: A Universal Equation (Adv. Theory Simul. 5/2022)	7
Accelerating Porous Media Flow Simulations With Fourier Neural Operators: An Application to Geologic Storage of CO2	7
Investigation of RBFNN Based on Improved PSO Optimization Algorithm for Performance and Emissions Prediction of a High‐Pressure Common‐Rail Diesel Engine	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
Temperature‐Tunable Terahertz Perfect Absorber Based on All‐Dielectric Strontium Titanate (STO) Resonator Structure	7
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
Deep Learning Approach for Predicting Efficiency in Organic Photovoltaics from 2D Molecular Images of D/A Pairs	7
Deep Transfer Learning: A Fast and Accurate Tool to Predict the Energy Levels of Donor Molecules for Organic Photovoltaics	7
Molecular Dynamics Study on Polymer Nanocomposite on a Substrate with Different Nanoparticle Architecture	7
Impacts of Export Restrictions on the Global Personal Protective Equipment Trade Network During COVID‐19 (Adv. Theory Simul. 4/2022)	7
Extended Isogeometric Analysis of Cracked Piezoelectric Materials in the Presence of Flexoelectricity	7
DBFN: Double Branch Fusion Network for Vital Components and Defect Detection of Transmission Line	7
Masthead (Adv. Theory Simul. 12/2024)	7
Multilayer C and BN δ‐Graphyne Sheets: An Exploration of Electronic and Optical Characteristics	7
Modulating Optical Properties of Graphene with the help of Two‐Dimensional Metal‐Organic Networks	6
The Application of Supervised Learning Algorithms in Predicting the Formation Energy of NLO Crystals	6
Bio‐Inspired Advanced Warehouse System for Data Handling and Management	6
3W‐MultiHier: A Three Way Multi‐Hierarchical Model Enabled Deep Learning for Brain Tumor Classification in MRI Scans	6
Predicting the Flow Behavior and Residence Time Distribution in Chemical Reactors: A Simplified and Fast Approach Using Smoothed Particle Hydrodynamics	6
A Comprehensive Investigation on Temperature‐Dependent Small‐Signal Characterization and Modeling of GaN HEMT on Si Substrate	6
Building Models in Pairs for Cross‐Verification Using SDL and DEVS	6
Effects of Opposite Atoms on Electronic Structure and Optical Absorption of Two‐Dimensional Hexagonal Boron Nitride	6
Predicting Electronic Structure of Realistic Amorphous Surfaces (Adv. Theory Simul. 11/2023)	6
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Aluminum Surface Defect Detection Algorithm Based on Improved YOLOv5	6
A Novel Single Gate Controlled Nonvolatile Floating Program Gate Reconfigurable FET	6
Unconstrained Machine Learning Screening for New Li‐Ion Cathode Materials Enhanced by Class Balancing	6
Masthead (Adv. Theory Simul. 2/2023)	6
Toward Optimal False Data Injection Attack against Self‐Triggered Model Predictive Controllers	6
Convoluted Magnetoresistance and Magnetic Reversal Processes in Ni–Fe Segmented Cylindrical Nanodots with Tunable Size and Composition for Technological Applications	6
Architecture Prediction of 3D Composites Using Machine Learning and No‐Destructive Technique	6
Continuum Modeling with Functional Lennard–Jones Parameters for DNA‐Graphene Interactions	6