OOIR: Observatory of International Research

Papers

(The median citation count of Advanced Theory and Simulations is 1. 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 2021-11-01 to 2025-11-01.)

Article	Citations
A Study on Ti‐Nb Alloys with Different Composition for Orthopedic Application Using MD Simulations and Experiments	150
The Role of Cobalt Clusters (Co_n, n = 1–5) Supported on Defective γ–Graphyne for Efficient Hydrogen Adsorption: A First Principles Study	99
Modeling and Performance Analysis of Indoor Bifacial Perovskite Photovoltaics with SCAPS‐1D	79
QSAR‐Based Machine Learning Reveals a Repurposed Dual‐Function G4 Ligand against Ensitrelvir‐Resistant SARS‐CoV‐2 Main Protease	76
Tunable Bandgap Design of Soft Phononic Crystals Using Topology Optimization	63
How Can the PtPd‐Based High‐Entropy Alloy Triumphs Conventional Twc Catalyst During the NO Reduction? A Density Functional Theory Study	60
Kinetic Properties of Oxygen Evolution Reaction Catalysis in Hematite	59
Programmable Truncated Cuboctahedral Origami Metastructures Actuated by Shape Memory Polymer Hinges (Adv. Theory Simul. 12/2024)	55
Fermi Surface Topology and Rashba‐Edelstein Charge‐Spin Conversion in Lead‐Halide Perovskites	53
Validating the Novel Electron Transport Layer with the Use of Experimentally Studied D18:Y6 Bulk Heterojunction Solar Cell	47
Kinetic Separation of n‐Hexane from 2,2‐Dimethyl Butane in Zeolite Y Using the Novel Levi–Blow Method	47
Machine Learning Guided Strategies to Develop High Efficiency Indoor Perovskite Solar Cells	45
A Quantum Chemistry Approach of Breast Cancer Drugs Bound to Human Serum Albumin	43
Quantile Correlation‐Based Sufficient Variable Screening by Controlling False Discovery Rate	43
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Reinforcement Learning Approach to Advance Non‐Fullerene Acceptor‐Based Semi‐Transparent Organic Solar Cell	38
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Metasurface Based Spin‐Selective Wollaston‐and‐Rochon‐Prism‐Like Circularly Polarized Beam Splitter	35
Investigation for Carbonation Mechanism of Tobermorite 9 Å: A Combination of DFT and Ab Initio Molecular Dynamics Study	33
Scalable Low‐Power Skyrmionic Logic Gate Library	30
g‐C₃N₄‐Supported Metal‐Pair Catalysts toward Efficient Electrocatalytic Nitrogen Reduction: A Computational Evaluation	30
Quasi‐1D Antiferroelectricity in Centrosymmetric CsTaS₃ Crystal	29
Estimation of Lithium‐Ion Battery State of Charge for Electric Vehicles Using an Adaptive Joint Algorithm	29
Accurate Description of Coulombic Interactions in Organic Field‐Effect Transistors Enabled by Efficient 3D Poisson's Equation Solver with Mixed Boundary Conditions	27
Heterogeneity in Silk Piezoelectricity	26

Modeling and Performance Optimization of Louvered Fin Radiators in Negative Gauge Pressure Condition	26
Amino Acid Sorting Based on Bifurcated Nanochannels with Tunable Surface Charge	25
Tunable Bandgap Design of Soft Phononic Crystals Using Topology Optimization (Adv. Theory Simul. 7/2022)	25
First Order Methods for Geometric Optimization of Crystals: Theoretical Derivations	25
Issue Information (Adv. Theory Simul. 8/2025)	24
Biomechanical Finite Element Simulation of Cochlear Implant Surgical Robot Drilling Through Direct Cochlear Access	24
First‐Principles Investigation of the T‐ and M‐Centers in Silicon Using Meta‐GGA Functionals	23
Linear and Nonlinear Optical Properties of Symmetric and Asymmetric Double Triangular Quantum Dots Withinside the Presence of Magnetic Field	23
Establishing the NiMo₆Se₈ Chevrel Phase as a Promising Material Using DFT	23
Mechanical Properties of Single and Polycrystalline Solids from Machine Learning	22
Energy Symmetry Breaking of Dirac and Weyl Fermions in Magnetized Spinning Conical Geometries	22
2D Semiconducting Polymers Based on Aromatic 1,5‐Diheterocines with Oxygen and Nitrogen	22
Composition and Structure Based GGA Bandgap Prediction Using Machine Learning Approach	21
Paying Comprehensive Attention to the ESPT Mechanism and Luminescent Property of Salicylic Acid and Its Derivatives in Various Microenvironments	21
Binder Jetting Additive Manufacturing: Spreading and Permeation of Multiple Micron Droplets in Porous Media	21
Computational Modeling for Intelligent Surface Plasmon Resonance Sensor Design and Experimental Schemes for Real‐Time Plasmonic Biosensing: A Review	21
Designing Ultrafast Cooling Rate for Room Temperature Electrocaloric Effects by Phase‐Field Simulations	21
Molecular Dynamics Modelling of Changes for Packing Structures and Atomic Pressure as Well as Thermodynamics Behaviors of Ag Clusters on Heating and Cooling	20
The Physical Model and Numerical Investigation of B‐Equations Based on Quintic Trigonometric B‐Spline Collocation Technique with Finite Difference and Crank‐Nicolson Schemes	20
Thallium Nitride Nanosensors for Selective Detection of CO₂, CO, NO, and BF₃ Gases: Insights from Ab Initio Molecular Dynamics	20
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	20
Lattice Model of Fluid Transport in Mixed Matrix Membranes	19
Threefold Impact on Reaction Coordinate Mapping of Zirconium Based Tri‐Chalcogenide Pseudo‐Monolayers as Emerging Ultrathin Catalysts for Water Splitting	19
Theoretical Revelation of Cu₃BiS₃‐Based Thin Film PV Cell Exerting Various Carrier Transport Layers	19
Theoretical Study on Thermoelectric Performance of N‐Type Mg₃(Sb,Bi)₂ Single Crystal for Cooling or Power Generation	18
Predicting Polyolefin Microstructure: A Parallelized Multidimensional Model for Metallocene‐Catalyzed Copolymerization of Propylene and 1‐Decene	18
Atomistic Insights into Carbon Dioxide Sequestration in Natural Gas Hydrates in the Presence of Mixture of Flue and Noble Gases	17
Elucidating the Oxidation Process and Enhanced Stability of Black Phosphorus through NTCDA Passivation: A Molecular Dynamics Study	17
Realistic Estimation of Critical Exponents for Predicting the Magnetocaloric Effect in La_0.7Sr_0.3–xSm_xMn_0.95Ni_0.05O₃ (x = 0, 0.05, 0.1	17
A Dual Neural Network Approach with PID Control and Reference Tracking to Enhance Oil Recovery	17
Topology Optimization Enabled High Performance and Easy‐to‐Fabricate Hybrid Photonic Crystals	17
Anisotropic Crystal Structure and High Electron Mobility of Novel Ternary Janus P₆XY Monolayers (X/Y = S, Se, Te): First‐Principles Examinations	16
Adsorption Mechanism and Optical Behaviors of Typical Volatile Organic Compounds on Pristine and Cu/Ni‐Modified C₃N Monolayer: A First‐Principles Study	16
Deep Reinforcement Learning Applied to Wake Steering	16
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Prediction of Chemical Reactivity Parameters via Data‐Driven Approach	16
Data Science Applied to Carbon Materials: Synthesis, Characterization, and Applications (Adv. Theory Simul. 2/2022)	16
Exploring a COVID‐19 Endemic Scenario: High‐Resolution Agent‐Based Modeling of Multiple Variants (Adv. Theory Simul. 1/2023)	16
Simulation of Factor on SOC Inconsistency within a Series‐Connected Lithium‐Ion Battery Pack	15
Enhancing Fast RISC in Hot‐Exciton Thermally Activated Delayed Fluorescence Emitter Through Fused Ring Modification: A Theoretical Insights	15
Consecutive Planar and Spherical Aromatic Arrays. Shielding Cone Behavior in Multiple Planar‐Spherical Aromatics from Phenyl and Carboranes Motifs	15
Quantum Analog Annealing of Gain‐Dissipative Ising Machine Driven by Colored Gaussian Noise	15
Adaptive Output Feedback Control for Uncertain Nonlinear Systems with Unknown Modeling Errors	15
DFT Study of High‐Curie‐Temperature Ferromagnetism in α‐borophene Nanoribbons for Spintronic Applications	15
Machine‐Learned Modeling for Accelerating Organic Solvent Design in Metal‐Ion Batteries	15
Computational Modelling of Doubly‐Photopolymerized Holographic Biosensors	14
Lead‐Free Na₂ZrTeO₆ Double Perovskite: A Promising Candidate for High‐Temperature and Optoelectronic Applications	14
Predicting Photodetector Responsivity through Machine Learning	14
FR2/mmWave, N258 and N261 Bands, 5G Frequency‐Compatible Ultra‐Thin Metamaterial Absorber with Polarization Insensitivity for EMI shielding Applications	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	13
Numerical Analysis and Optimization of a Hybrid Layer Structure for Triplet–Triplet Fusion Mechanism in Organic Light‐Emitting Diodes	13
Optimizing the Shape and Chemical Ordering of Nanoalloys with Specialized Walkers	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
The Role of Network Topology on Electro‐Thermal and Optical Characteristics of Transparent Thermal Heaters Based on Embedded Random Metallic Mesh	13
An Improved Simulated Annealing Algorithm in Dataset Domain for Optimizing Robust Workpiece Fixture Layout	13
Electronic Structure of (Organic‐)Inorganic Metal Halide Perovskites: The Dilemma of Choosing the Right Functional	13
Masthead (Adv. Theory Simul. 5/2022)	12
A Hybrid SARIMA‐LSTM Model for Air Temperature Forecasting	12
A Localized Planarization Strategy in Hole Mobility Modulation of Disordered Triphenylamine‐Based Organic Semiconductors	12
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)	12
Activating Inert MXenes for Hydrogen Evolution Reaction via Anchored Metal Centers	12
Modeling the Performance of Dy³⁺‐Based Boltzmann Thermometers by the Judd–Ofelt Theory	12
Editorial for the Special Issue on “Computational Materials Science”	12
Identifying an Alternative Hydride Transfer Pathway for CO₂ Reduction on CdTe(111) and CuInS₂(112) Surfaces	12
Lateral Driver‐Automation Driver Authority Decision Considering Safety of the Intended Functionality	12
Coupled Ionic–Electronic Charge Transport in Organic Neuromorphic Devices	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
Sphere Last‐Passage Algorithm for Charge Density on a Smooth (Convex) Conducting Surface	12
Impact of Small Scale Storage and Intelligent Scheduling Strategy on Cost Effective and Voltage Secure Operation of Wind+PV+Thermal Hybrid System	11
Effect of Pressure on the Structural Characteristics of FeAl Alloys During Solidification Using Molecular Dynamics Simulation	11
Neural Network‐Based Sensitivity Analysis of EMHD Carreau‐Gold Bionanomaterial Flow under Radiative‐Reactive Conditions	11
Research on the Mechanism of Diamond Heteroepitaxial Growth Based on First‐principles Calculations	11
3D Hierarchical Graphene‐CNT Anode for Sodium‐Ion Batteries: a First‐Principles Assessment	11
Optimization of Flow Distribution by Topological Description and Machine Learning in Solution Growth of SiC	11
Electronic Structure Analysis of Single‐Crystal Diamond on Iridium Heteroepitaxy: A Density Functional Theory Study	11
Theoretical Study on Functionalizing A–D–A Type Non‐Fullerene Acceptor by Fused Rings and Side Chains for Organic Solar Cells	11
In Silico Identification of Selective KRAS G12D Inhibitor via Machine Learning‐Based Molecular Docking Combined with Molecular Dynamics Simulation	11
Resolving Structure of ssDNA in Solution by Fusing Molecular Simulations and Scattering Experiments with Machine Learning (Adv. Theory Simul. 12/2023)	11
Electronic Structure, Bonding, and Stability of Boron Subphthalocyanine Halides and Pseudohalides	11
Molecular Simulation of Functionalized Covalent Organic Framework Membranes for Inorganic Salt Separation	11
Numerical Analysis and Artificial Neural Networks for Solving Nonlinear Tuberculosis Model in SEITR Framework	11
Investigation of the Electronic Structure in GaAs/Al_xGa_1‐xAs Quantum Dots with Four Electrons	11
Density Functional Theory for Polymer Phase Separations Induced by Coupling of Chemical Reaction and Elastic Stress	11
DFT Study of the Possible Mechanisms for Synthesizing α‐Cyanophosphonates from β‐Nitrostyrenes	10
Masthead (Adv. Theory Simul. 4/2023)	10
Solar Thermal Absorber Using Fe₂O₃‐SnSe₂‐Ti‐Layered Structure Based on Graphene Material	10
Concerted Mechanism of Carrier Dynamics in Laser‐Excited Fe_n/(MgO)_m(001) Heterostructures from Real‐Time Time‐Dependent DFT	10
DFT‐Guided Design of Hydroxytyrosol‐Encapsulated Nanocages: Comparative Insights into Boron Nitride Versus Carbon Fullerenes for Targeted Drug Delivery and Therapeutic Applications	10
Design of a Dual‐Band Waveform‐Selective Metasurface Absorber Based on the Combination of Two Resonator Structures Loaded with Nonlinear Circuits	10
First‐Principles Study of 3d Transition Metal Atoms Doped Ni₁₃ Cluster as Efficient Electrocatalyst for Nitrogen Reduction Reaction	10
Simulation of Magnetically Targeted Drug Delivery for Two‐Phase Blood Flow in Stenotic Arteries Under Hall and Ion Influence	10
Electronic Performance and Schottky Contact of 2D GeH/InSe and GeH/In₂Se₃ Heterostructures: Strain Engineering and Electric Field Tunability	10
Theory of Truncation Resonances in Continuum Rod‐Based Phononic Crystals with Generally Asymmetric Unit Cells	10
Lightweight ViT with Multiscale Feature Fusion for Driving Risk Rating Warning System	10
Development and Assessment of Computational Models Detailing the Influence of Extra‐Framework Cations on the Local Structure, Stability and Structure‐Property Relationships in Geopolymers	10
Modeling SARS‐CoV‐2 True Infections in Catalonia through a Digital Twin	10
Electronic and Magnetic Properties of Ga, As/Br and Partial‐Hydrogenation Doped Stanene: First‐Principles Calculations	10
An Analysis of Elusive Relationships in Floating Zone Growth Using Data Mining Techniques	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
Closed‐Loop Control of Front Speed During Frontal Polymerization of Dicyclopentadiene—A Numerical Study	10
Dedicated Boundary Element Modeling for Nanoparticle‐on‐Mirror Structures Incorporating Nonlocal Hydrodynamic Effects	10
Tuning Magnetic Order in CrI3 Bilayers via Moiré Patterns	10
Study on the Damage of 6H‐SiC During the Grinding Process by C‐Ion Implantation Based on Molecular Dynamics	10
Exploration of New 212 MAX Phases: M₂AB₂ (M = Mo, Ta; A = Ga, Ge) via DFT Calculations	10
Point Defects in Buckled Honeycomb PAs Monolayer: A Systematic Study of Stability, Electronic, and Magnetic Properties	10
TRACE‐Omicron: Policy Counterfactuals to Inform Mitigation of COVID‐19 Spread in the United States	10
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)	10
Rational Design of TADF‐Based Organic Photoredox Catalysts: Insights from DFT‐Based Structure–Property Relationships	10
Exploration of Half‐Cycle Length of Converging Circular Wavy Duct with Diverging‐Outlet: Turbulent Water Dynamics	10
Enhancing Energy Efficiency and Battery Lifetime in Cardiac Implantable Devices using Optimized RNN‐LSTM	10
A Boundary Integral Equation Formalism for Modeling Multiple Scattering of Light from 3D Nanoparticles Incorporating Nonlocal Effects	10
Topology Optimization of Auxetic Hyperelastic Biomaterials for Enhanced Tailored Properties and Ultra‐High Expansion	9
An Intelligent, User‐Inclusive Pipeline for Organic Semiconductor Design	9
Crude Oil Leakage Detection Based on DA‐SR Framework	9
Single‐Molecule Fluorescence Enhancement by Plasmonic Core–Shell Nanostructures Incorporating Nonlocal Effects	9
Nano‐ to Mm‐Scale Fluid Dynamic Phenomena Induced by Plasmon‐Assisted Photothermal Effect in Microfluidic Channels	9
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Band Gap Calculations for Thorium‐Doped LiCAF	9
Modeling n$n$‐Type GaAs/AlGaAs Double Quantum Well Properties with Schrödinger‐Poisson Equations	9
Exploring Phonon Interference: Insights From a Nano‐Scale Silicon Double Slit Atomistic Simulation	9
An Efficient Iterative Method for Nonlinear Fractional Integro‐Differential Equations of Variable Order with Delay	9
Numerical Modeling of the Collective Behavior of Scarab Beetles Transporting Dung Balls and Competing for Them on Complex Terrain	9
Multi‐Phase Field Model of Laser Powder Bed Fusion Based Additive Manufacturing of IN718 Superalloy	9
Coding‐Feeding Metasurface for Diffusion and Dual‐Band Emission (Adv. Theory Simul. 8/2022)	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
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

Simulation of the Thermal Behavior of a Photovoltaic Solar Panel Using Recent Explicit Numerical Methods	9
Machine Learning‐Based Optimization and Performance Enhancement of CH₃NH₃SnBr₃ Perovskite Solar Cells with Different Charge Transport Materials Using SCAPS‐1D and wxAM	9
Concurrent Characterization of Surface Diffusion and Intermixing of Ge on Si: A Classical Molecular Dynamics Study	9
Effective Nitrogen Incorporation for High‐Potential Anthracene Cathodes with Conjugated Frameworks	9
Statistical Inference and Simulation for the Maxwell‐Boltzmann Distribution	9
Phase Prediction in Equimolar Quaternary Medium‐Entropy Alloys via Interpretable XGBoost Modeling	9
Enhanced Photon Harvesting in Wedge Tandem Solar Cell	9
A Processing and Analytics System for Microscopy Data Workflows: The Pycroscopy Ecosystem of Packages	9
Beyond Traditional Perovskites: Xenon's Influence on the Vibrational and Electronic Properties of K₄Xe₃O₁₂	9
First‐Principles Study on Introducing Fluorine Doping and Sulfur Vacancy into MoS₂ for Advanced Lithium Storage	9
Line Edge Roughness Effects on the Thermoelectric Properties of Armchair Black Phosphorene Nanoribbons	9
Density Functional Theory Study on the Impact of External Magnetic Fields on the Photocatalytic Properties of Metal‐Doped Titanium Dioxide	9
Theory for Reversible Electron Transfer Admittance with Diffusion and Electric Double Layer Coupling at Rough Fractal Electrodes	9
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Optically Switchable Fluorescence Enhancement at Critical Interparticle Distances	8
A New Enthalpy of Formation Test Set Designed for Organic Fluorine Containing Compounds (Adv. Theory Simul. 8/2022)	8
Dynamical Numerical Model of the Molluscan Radula in its Interaction with the Substrate and Food Particles	8
Theoretical Prediction and Thermal Transport Properties of Novel Monolayer TlPt₂Se₃	8
Bandgap Engineering of Cesium Lead Halide Perovskite CsPbBr₃ through Cu Doping	8
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	8
Switching the Luminescence between TADF and RTP for Organic D‐A‐D Emitters: The Role of D‐A Connection Modes	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
Isolation Intervals of the Real Roots of the Parametric Cubic Equation and Improved Complete Root Classification	8
Real‐Time and Image‐Based AQI Estimation Based on Deep Learning	8
Wetting and Dewetting Behaviors of Droplets on the Nanoring Surface	8
Insights into the Dynamics and Binding Mechanisms of the Alkhumra Virus NS2B/NS3 Protease: A Molecular Dynamics Study	8
Peridynamic Framework to Model Additive Manufacturing Processes	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
Electro‐Thermally Driven Vanadium Dioxide Based Guided Wave THz Modulator	8
A Gradient Model for the Spatial Patterns of Cities	8
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Machine Learning Accelerates Molten Salt Simulations: Thermal Conductivity of MgCl₂‐NaCl Eutectic	8
Molybdenum Disulfide‐based Lossy Mode Resonance Sensors: Uncovering Wider Dynamic Range and High Sensitivity Through Computational Approaches	8
Molecular Dynamics‐Based Conformational Simulation Method for Analysis of Arrival Time Distributions in Ion Mobility Mass Spectrometry (Adv. Theory Simul. 11/2024)	8
Masthead (Adv. Theory Simul. 7/2022)	8
Lithium‐Ion Battery State of Charge Estimation Using a New Extended Nonlinear State Observer	8
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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
Temperature‐Tunable Terahertz Perfect Absorber Based on All‐Dielectric Strontium Titanate (STO) Resonator Structure	8
Influence of Dimensionality on the Charge Density Wave Phase of 2H‐TaSe₂	8
Microscopic Insights into the Effects of Surface Chemistry and Roughness (Adv. Theory Simul. 1/2022)	8
Structural Evolution and AC Conductivity of Ag⁺ Doped Chalcogenide System: Explanation Using DFT	8
Innovation Quinary and n‐Value toward Fuzzy Logic QCA Cell Design	8
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
Non‐Monotonic Variation of the Low Lattice Thermal Conductivity with Temperature in Penta‐HgO₂ Sheet	7
Investigation of RBFNN Based on Improved PSO Optimization Algorithm for Performance and Emissions Prediction of a High‐Pressure Common‐Rail Diesel Engine	7
Hierarchical Multiresolution Design of Bioinspired Structural Composites Using Progressive Reinforcement Learning	7
Understanding the CO₂/CH₄/N₂ Separation Performance of Nanoporous Amorphous N‐Doped Carbon Combined Hybrid Monte Carlo with Machine Learning	7
DBFN: Double Branch Fusion Network for Vital Components and Defect Detection of Transmission Line	7
Computational Design and Assessment of Bi‐Heterocyclic Donepezil Derivatives as Enhanced Acetylcholinesterase Inhibitors	7
Novel Estimation of Nanofiber Diameter from SEM Images Using Deep Feature Embeddings and Machine Learning Models	7
A Hybrid Grid‐Based Finite‐Element Approach For 3D Steel Casing Forward Modeling	7
A Novel Neural Network Cell Method for Solving Nonlinear Electromagnetic Problems (Adv. Theory Simul. 12/2021)	7
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Masthead (Adv. Theory Simul. 12/2024)	7
First Principles Investigations of Mild Steel Corrosion Inhibition by Dopamine Derivatives in HCl Solution	7
Evacuation Simulation of a Passenger Ship Fire Based on a Modified Cellular Automaton	7
Multiple Orbital Angular Momentum Beams with High‐Purity of Transmission‐Coding Metasurface (Adv. Theory Simul. 4/2023)	7
Classification and Inverse Design of Metasurface Absorber in Visible Band	7
Impacts of Export Restrictions on the Global Personal Protective Equipment Trade Network During COVID‐19 (Adv. Theory Simul. 4/2022)	7
Localized Modes in Nonlinear Fractional Systems with Deep Lattices	7
Dual Electric‐Double‐Layer Model for Work Function Reduction by Polyethyleneimine Coated on Zinc Oxide: All‐Atom Molecular Dynamics Simulations	7
Ferrocene Appended Linear Chromophores for Aggregation‐Induced Emission (AIE) and Nonlinear Optics (NLO): Combined Experimental and Theoretical Studies	7
Investigation of Rotary Photon Drag of Generated Structured Light in a Five Level Atomic Medium	7
Reliability Analysis Based on Mixture of Lindley Distributions with Artificial Neural Network	7
Investigating the High Electron Mobilities and Transport Scattering Processes in 2D Non‐Van Der Waals Bi₂O₂Te Nanosheet Films	7
Entropy Generation and Thermal Performance Analysis of MHD Ternary Hybrid Nanofluid Jeffery–Hamel Flow Under Heat Generation/Absorption	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
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Toward Optimal False Data Injection Attack against Self‐Triggered Model Predictive Controllers	6
A Novel Single Gate Controlled Nonvolatile Floating Program Gate Reconfigurable FET	6
Architecture Prediction of 3D Composites Using Machine Learning and No‐Destructive Technique	6
A Graph‐Based Lithium‐Ion Battery Parameter Estimation Approach to Produce Diverse Synthetic Data	6
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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
The Potential of Phosphorus Nitride Monolayer for Li–S Battery from the Anchoring and Diffusing Perspective: A First‐Principles Study	6
Bio‐Inspired Advanced Warehouse System for Data Handling and Management	6
A Multi‐Directional GaN/TiO₂ Cuboidal Nanowire Junctionless FET‐Based Ultra‐High Pressure Sensor: A Design Perspective	6
Modeling and Experimental Verification of Surface Roughness for Grinding Monocrystalline Silicon Lens	6
3W‐MultiHier: A Three Way Multi‐Hierarchical Model Enabled Deep Learning for Brain Tumor Classification in MRI Scans	6
Modulating Optical Properties of Graphene with the help of Two‐Dimensional Metal‐Organic Networks	6
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Unveiling the Potential of Cs₃Sb₂Cl_xI_9‐x‐Based Solar Cells for Efficient Indoor Light Harvesting: Numerical Simulation	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
The Application of Supervised Learning Algorithms in Predicting the Formation Energy of NLO Crystals	6
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Artificial Intelligence Guided Studies of van der Waals Magnets	6
3‐D Modeling of Ultrathin Solar Cells with Nanostructured Dielectric Passivation: Case Study of Chalcogenide Solar Cells (Adv. Theory Simul. 11/2021)	6
Building Models in Pairs for Cross‐Verification Using SDL and DEVS	6
Magnetic and Electric Properties and Their Regulation of the Intrinsic Half‐Metallic Multiferroic Monolayers AV₂S₄	6