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 2021-08-01 to 2025-08-01.)

Article	Citations
	128
	88
	75
Quantile Correlation‐Based Sufficient Variable Screening by Controlling False Discovery Rate	62
Validating the Novel Electron Transport Layer with the Use of Experimentally Studied D18:Y6 Bulk Heterojunction Solar Cell	62
First Order Methods for Geometric Optimization of Crystals: Theoretical Derivations	57
Quasi‐1D Antiferroelectricity in Centrosymmetric CsTaS₃ Crystal	51
The Role of Cobalt Clusters (Co_n, n = 1–5) Supported on Defective γ–Graphyne for Efficient Hydrogen Adsorption: A First Principles Study	47
Designing Ultrafast Cooling Rate for Room Temperature Electrocaloric Effects by Phase‐Field Simulations	46
Metasurface Based Spin‐Selective Wollaston‐and‐Rochon‐Prism‐Like Circularly Polarized Beam Splitter	44
Estimation of Lithium‐Ion Battery State of Charge for Electric Vehicles Using an Adaptive Joint Algorithm	43
Investigation for Carbonation Mechanism of Tobermorite 9 Å: A Combination of DFT and Ab Initio Molecular Dynamics Study	41
Modeling and Performance Optimization of Louvered Fin Radiators in Negative Gauge Pressure Condition	41
Exploring the Regulatory Function of the N‐terminal Domain of SARS‐CoV‐2 Spike Protein through Molecular Dynamics Simulation (Adv. Theory Simul. 10/2021)	40
Photonic Band Gap Material Topological Design at Specified Target Frequency (Adv. Theory Simul. 10/2021)	37
Computational Modeling for Intelligent Surface Plasmon Resonance Sensor Design and Experimental Schemes for Real‐Time Plasmonic Biosensing: A Review	34
Binder Jetting Additive Manufacturing: Spreading and Permeation of Multiple Micron Droplets in Porous Media	34
Paying Comprehensive Attention to the ESPT Mechanism and Luminescent Property of Salicylic Acid and Its Derivatives in Various Microenvironments	31
How Can the PtPd‐Based High‐Entropy Alloy Triumphs Conventional Twc Catalyst During the NO Reduction? A Density Functional Theory Study	29
Kinetic Properties of Oxygen Evolution Reaction Catalysis in Hematite	28
Fermi Surface Topology and Rashba‐Edelstein Charge‐Spin Conversion in Lead‐Halide Perovskites	27
Reinforcement Learning Approach to Advance Non‐Fullerene Acceptor‐Based Semi‐Transparent Organic Solar Cell	26
A Quantum Chemistry Approach of Breast Cancer Drugs Bound to Human Serum Albumin	26
2D Semiconducting Polymers Based on Aromatic 1,5‐Diheterocines with Oxygen and Nitrogen	26
g‐C₃N₄‐Supported Metal‐Pair Catalysts toward Efficient Electrocatalytic Nitrogen Reduction: A Computational Evaluation	24

Energy Symmetry Breaking of Dirac and Weyl Fermions in Magnetized Spinning Conical Geometries	24
Heterogeneity in Silk Piezoelectricity	24
Tunable Bandgap Design of Soft Phononic Crystals Using Topology Optimization	24
Kinetic Separation of n‐Hexane from 2,2‐Dimethyl Butane in Zeolite Y Using the Novel Levi–Blow Method	23
A Study on Ti‐Nb Alloys with Different Composition for Orthopedic Application Using MD Simulations and Experiments	23
Programmable Truncated Cuboctahedral Origami Metastructures Actuated by Shape Memory Polymer Hinges (Adv. Theory Simul. 12/2024)	23
Mechanical Properties of Single and Polycrystalline Solids from Machine Learning	22
Accurate Description of Coulombic Interactions in Organic Field‐Effect Transistors Enabled by Efficient 3D Poisson's Equation Solver with Mixed Boundary Conditions	22
Linear and Nonlinear Optical Properties of Symmetric and Asymmetric Double Triangular Quantum Dots Withinside the Presence of Magnetic Field	21
Tunable Bandgap Design of Soft Phononic Crystals Using Topology Optimization (Adv. Theory Simul. 7/2022)	21
Biomechanical Finite Element Simulation of Cochlear Implant Surgical Robot Drilling Through Direct Cochlear Access	21
Amino Acid Sorting Based on Bifurcated Nanochannels with Tunable Surface Charge	21
Scalable Low‐Power Skyrmionic Logic Gate Library	20
Establishing the NiMo₆Se₈ Chevrel Phase as a Promising Material Using DFT	20
Machine Learning Guided Strategies to Develop High Efficiency Indoor Perovskite Solar Cells	20
Molecular Dynamics Modelling of Changes for Packing Structures and Atomic Pressure as Well as Thermodynamics Behaviors of Ag Clusters on Heating and Cooling	19
	19
Adsorption Mechanism and Optical Behaviors of Typical Volatile Organic Compounds on Pristine and Cu/Ni‐Modified C₃N Monolayer: A First‐Principles Study	19
Theoretical Study on Thermoelectric Performance of N‐Type Mg₃(Sb,Bi)₂ Single Crystal for Cooling or Power Generation	18
Masthead (Adv. Theory Simul. 9/2021)	18
Lattice Model of Fluid Transport in Mixed Matrix Membranes	18
Topology Optimization Enabled High Performance and Easy‐to‐Fabricate Hybrid Photonic Crystals	17
Exploring a COVID‐19 Endemic Scenario: High‐Resolution Agent‐Based Modeling of Multiple Variants (Adv. Theory Simul. 1/2023)	17
Data Science Applied to Carbon Materials: Synthesis, Characterization, and Applications (Adv. Theory Simul. 2/2022)	17
DFT Study of High‐Curie‐Temperature Ferromagnetism in α‐borophene Nanoribbons for Spintronic Applications	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
Machine‐Learned Modeling for Accelerating Organic Solvent Design in Metal‐Ion Batteries	17
Predicting Polyolefin Microstructure: A Parallelized Multidimensional Model for Metallocene‐Catalyzed Copolymerization of Propylene and 1‐Decene	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
Nanoparticle Aggregation Effects on MHD Nanofluid Flow Over a Permeable Sheet with Stretching/Shrinking and Thermal Radiation	16
A Dual Neural Network Approach with PID Control and Reference Tracking to Enhance Oil Recovery	16
Lead‐Free Na₂ZrTeO₆ Double Perovskite: A Promising Candidate for High‐Temperature and Optoelectronic Applications	16
Prediction of Chemical Reactivity Parameters via Data‐Driven Approach	16
Enhancing Fast RISC in Hot‐Exciton Thermally Activated Delayed Fluorescence Emitter Through Fused Ring Modification: A Theoretical Insights	16
Threefold Impact on Reaction Coordinate Mapping of Zirconium Based Tri‐Chalcogenide Pseudo‐Monolayers as Emerging Ultrathin Catalysts for Water Splitting	16
Deep Reinforcement Learning Applied to Wake Steering	16
Anisotropic Crystal Structure and High Electron Mobility of Novel Ternary Janus P₆XY Monolayers (X/Y = S, Se, Te): First‐Principles Examinations	15
FR2/mmWave, N258 and N261 Bands, 5G Frequency‐Compatible Ultra‐Thin Metamaterial Absorber with Polarization Insensitivity for EMI shielding Applications	15
Simulation of Factor on SOC Inconsistency within a Series‐Connected Lithium‐Ion Battery Pack	15
Predicting Photodetector Responsivity through Machine Learning	15
Atomistic Insights into Carbon Dioxide Sequestration in Natural Gas Hydrates in the Presence of Mixture of Flue and Noble Gases	15
Machine Learning Assisted Prediction of Cathode Materials for Zn‐Ion Batteries	15
Adaptive Output Feedback Control for Uncertain Nonlinear Systems with Unknown Modeling Errors	15
Quantum Analog Annealing of Gain‐Dissipative Ising Machine Driven by Colored Gaussian Noise	15
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	15
Electronic Structure of (Organic‐)Inorganic Metal Halide Perovskites: The Dilemma of Choosing the Right Functional	14
Impact of Small Scale Storage and Intelligent Scheduling Strategy on Cost Effective and Voltage Secure Operation of Wind+PV+Thermal Hybrid System	14
A Hybrid SARIMA‐LSTM Model for Air Temperature Forecasting	14
Sphere Last‐Passage Algorithm for Charge Density on a Smooth (Convex) Conducting Surface	14

Coupled Ionic–Electronic Charge Transport in Organic Neuromorphic Devices	14
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
Activating Inert MXenes for Hydrogen Evolution Reaction via Anchored Metal Centers	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
Unraveling Temperature Distribution Within Crystalline Silicon PV Modules by Different Finite Element Method‐Based Thermal Modeling Approaches	13
Electronic Structure, Bonding, and Stability of Boron Subphthalocyanine Halides and Pseudohalides	13
Modeling the Performance of Dy³⁺‐Based Boltzmann Thermometers by the Judd–Ofelt Theory	13
A Machine Learning Study to Explore the Structural Basis of Non‐Conjugated Compounds for Their Optical Activity Features	13
Identifying an Alternative Hydride Transfer Pathway for CO₂ Reduction on CdTe(111) and CuInS₂(112) Surfaces	13
Effect of Pressure on the Structural Characteristics of FeAl Alloys During Solidification Using Molecular Dynamics Simulation	12
Editorial for the Special Issue on “Computational Materials Science”	12
Tuning Catalytic Performance of C₂N/GaN Heterostructure for Hydrogen Evolution Reaction by Doping	12
An Improved Simulated Annealing Algorithm in Dataset Domain for Optimizing Robust Workpiece Fixture Layout	12
Masthead (Adv. Theory Simul. 5/2022)	12
Optimizing the Shape and Chemical Ordering of Nanoalloys with Specialized Walkers	12
Lateral Driver‐Automation Driver Authority Decision Considering Safety of the Intended Functionality	12
Computational Modelling of Doubly‐Photopolymerized Holographic Biosensors	12
Optimization of Flow Distribution by Topological Description and Machine Learning in Solution Growth of SiC	12
Numerical Analysis and Optimization of a Hybrid Layer Structure for Triplet–Triplet Fusion Mechanism in Organic Light‐Emitting Diodes	12
The Role of Network Topology on Electro‐Thermal and Optical Characteristics of Transparent Thermal Heaters Based on Embedded Random Metallic Mesh	12
DFT‐Guided Design of Hydroxytyrosol‐Encapsulated Nanocages: Comparative Insights into Boron Nitride Versus Carbon Fullerenes for Targeted Drug Delivery and Therapeutic Applications	11
A Localized Planarization Strategy in Hole Mobility Modulation of Disordered Triphenylamine‐Based Organic Semiconductors	11
Closed‐Loop Control of Front Speed During Frontal Polymerization of Dicyclopentadiene—A Numerical Study	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
Concerted Mechanism of Carrier Dynamics in Laser‐Excited Fe_n/(MgO)_m(001) Heterostructures from Real‐Time Time‐Dependent DFT	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
Rational Design of TADF‐Based Organic Photoredox Catalysts: Insights from DFT‐Based Structure–Property Relationships	11
Electronic and Magnetic Properties of Ga, As/Br and Partial‐Hydrogenation Doped Stanene: First‐Principles Calculations	11
TRACE‐Omicron: Policy Counterfactuals to Inform Mitigation of COVID‐19 Spread in the United States	11
3D Hierarchical Graphene‐CNT Anode for Sodium‐Ion Batteries: a First‐Principles Assessment	10
In Silico Identification of Selective KRAS G12D Inhibitor via Machine Learning‐Based Molecular Docking Combined with Molecular Dynamics Simulation	10
Research on the Mechanism of Diamond Heteroepitaxial Growth Based on First‐principles Calculations	10
Investigation of the Electronic Structure in GaAs/Al_xGa_1‐xAs Quantum Dots with Four Electrons	10
Masthead (Adv. Theory Simul. 4/2023)	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
Density Functional Theory for Polymer Phase Separations Induced by Coupling of Chemical Reaction and Elastic Stress	10
Numerical Analysis and Artificial Neural Networks for Solving Nonlinear Tuberculosis Model in SEITR Framework	10
Exploration of New 212 MAX Phases: M₂AB₂ (M = Mo, Ta; A = Ga, Ge) via DFT Calculations	10
Modeling SARS‐CoV‐2 True Infections in Catalonia through a Digital Twin	10
Resolving Structure of ssDNA in Solution by Fusing Molecular Simulations and Scattering Experiments with Machine Learning (Adv. Theory Simul. 12/2023)	10
First‐Principles Study of 3d Transition Metal Atoms Doped Ni₁₃ Cluster as Efficient Electrocatalyst for Nitrogen Reduction Reaction	10
Point Defects in Buckled Honeycomb PAs Monolayer: A Systematic Study of Stability, Electronic, and Magnetic Properties	10
An Analysis of Elusive Relationships in Floating Zone Growth Using Data Mining Techniques	10
Lightweight ViT with Multiscale Feature Fusion for Driving Risk Rating Warning System	10
Theoretical Study on Functionalizing A–D–A Type Non‐Fullerene Acceptor by Fused Rings and Side Chains for Organic Solar Cells	10
Solar Thermal Absorber Using Fe₂O₃‐SnSe₂‐Ti‐Layered Structure Based on Graphene Material	10
Beyond Traditional Perovskites: Xenon's Influence on the Vibrational and Electronic Properties of K₄Xe₃O₁₂	9
	9
Tuning Magnetic Order in CrI3 Bilayers via Moiré Patterns	9
Single‐Molecule Fluorescence Enhancement by Plasmonic Core–Shell Nanostructures Incorporating Nonlocal Effects	9
A Processing and Analytics System for Microscopy Data Workflows: The Pycroscopy Ecosystem of Packages	9
Electronic Performance and Schottky Contact of 2D GeH/InSe and GeH/In₂Se₃ Heterostructures: Strain Engineering and Electric Field Tunability	9
Concurrent Characterization of Surface Diffusion and Intermixing of Ge on Si: A Classical Molecular Dynamics Study	9
First‐Principles Study on Introducing Fluorine Doping and Sulfur Vacancy into MoS₂ for Advanced Lithium Storage	9
Simulation of the Thermal Behavior of a Photovoltaic Solar Panel Using Recent Explicit Numerical Methods	9
Simulation of Magnetically Targeted Drug Delivery for Two‐Phase Blood Flow in Stenotic Arteries Under Hall and Ion Influence	9
Exploration of Half‐Cycle Length of Converging Circular Wavy Duct with Diverging‐Outlet: Turbulent Water Dynamics	9
Enhanced Photon Harvesting in Wedge Tandem Solar Cell	9
An Intelligent, User‐Inclusive Pipeline for Organic Semiconductor Design	9
Coding‐Feeding Metasurface for Diffusion and Dual‐Band Emission (Adv. Theory Simul. 8/2022)	9
Nano‐ to Mm‐Scale Fluid Dynamic Phenomena Induced by Plasmon‐Assisted Photothermal Effect in Microfluidic Channels	9
Effective Nitrogen Incorporation for High‐Potential Anthracene Cathodes with Conjugated Frameworks	9
Structural, Electronic, and Mechanical Properties of 2D Oxidized Diamond (100) Nanofilms	9
Line Edge Roughness Effects on the Thermoelectric Properties of Armchair Black Phosphorene Nanoribbons	9
Statistical Inference and Simulation for the Maxwell‐Boltzmann Distribution	9
Multi‐Phase Field Model of Laser Powder Bed Fusion Based Additive Manufacturing of IN718 Superalloy	9
Theory of Truncation Resonances in Continuum Rod‐Based Phononic Crystals with Generally Asymmetric Unit Cells	9
Analyte‐Driven Clustering of Bio‐Conjugated Magnetic Nanoparticles	9
Design of a Dual‐Band Waveform‐Selective Metasurface Absorber Based on the Combination of Two Resonator Structures Loaded with Nonlinear Circuits	9
DFT Study of the Possible Mechanisms for Synthesizing α‐Cyanophosphonates from β‐Nitrostyrenes	9
Arrhenius Activation Energy Impact on 3D Unsteady Carreau Nanofluid Flow with Joule Heating and Nonlinear Thermal Radiation by Taylor Wavelet	9
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Theory for Reversible Electron Transfer Admittance with Diffusion and Electric Double Layer Coupling at Rough Fractal Electrodes	8
Dedicated Boundary Element Modeling for Nanoparticle‐on‐Mirror Structures Incorporating Nonlocal Hydrodynamic Effects	8
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	8
A New Enthalpy of Formation Test Set Designed for Organic Fluorine Containing Compounds (Adv. Theory Simul. 8/2022)	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
Peridynamic Framework to Model Additive Manufacturing Processes	8
Masthead (Adv. Theory Simul. 7/2022)	8
Investigation of RBFNN Based on Improved PSO Optimization Algorithm for Performance and Emissions Prediction of a High‐Pressure Common‐Rail Diesel Engine	8

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Crude Oil Leakage Detection Based on DA‐SR Framework	8
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A Boundary Integral Equation Formalism for Modeling Multiple Scattering of Light from 3D Nanoparticles Incorporating Nonlocal Effects	8
Exploring Phonon Interference: Insights From a Nano‐Scale Silicon Double Slit Atomistic Simulation	8
Dynamical Numerical Model of the Molluscan Radula in its Interaction with the Substrate and Food Particles	8
Solid Lubricant in the Insect Leg Joints: Numerical Simulation of Tribological Properties	8
Topology Optimization of Auxetic Hyperelastic Biomaterials for Enhanced Tailored Properties and Ultra‐High Expansion	8
Hierarchical Multiresolution Design of Bioinspired Structural Composites Using Progressive Reinforcement Learning	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
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Modeling n$n$‐Type GaAs/AlGaAs Double Quantum Well Properties with Schrödinger‐Poisson Equations	8
Band Gap Calculations for Thorium‐Doped LiCAF	8
Numerical Modeling of the Collective Behavior of Scarab Beetles Transporting Dung Balls and Competing for Them on Complex Terrain	8
Machine Learning‐Based Optimization and Performance Enhancement of CH₃NH₃SnBr₃ Perovskite Solar Cells with Different Charge Transport Materials Using SCAPS‐1D and wxAM	8
Microscopic Insights into the Effects of Surface Chemistry and Roughness (Adv. Theory Simul. 1/2022)	8
Metal‐Decorated Crown Ether‐Embedded Graphene Nanomeshes for Enhanced Molecular Adsorption	8
Temperature‐Tunable Terahertz Perfect Absorber Based on All‐Dielectric Strontium Titanate (STO) Resonator Structure	8
Molybdenum Disulfide‐based Lossy Mode Resonance Sensors: Uncovering Wider Dynamic Range and High Sensitivity Through Computational Approaches	8
A Gradient Model for the Spatial Patterns of Cities	8
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Computational Design and Assessment of Bi‐Heterocyclic Donepezil Derivatives as Enhanced Acetylcholinesterase Inhibitors	7
Deep Transfer Learning: A Fast and Accurate Tool to Predict the Energy Levels of Donor Molecules for Organic Photovoltaics	7
Investigating the High Electron Mobilities and Transport Scattering Processes in 2D Non‐Van Der Waals Bi₂O₂Te Nanosheet Films	7
Optically Switchable Fluorescence Enhancement at Critical Interparticle Distances	7
Evacuation Simulation of a Passenger Ship Fire Based on a Modified Cellular Automaton	7
Non‐Monotonic Variation of the Low Lattice Thermal Conductivity with Temperature in Penta‐HgO₂ Sheet	7
Machine Learning Accelerates Molten Salt Simulations: Thermal Conductivity of MgCl₂‐NaCl Eutectic	7
Investigation of Rotary Photon Drag of Generated Structured Light in a Five Level Atomic Medium	7
Lithium‐Ion Battery State of Charge Estimation Using a New Extended Nonlinear State Observer	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
Molecular Dynamics‐Based Conformational Simulation Method for Analysis of Arrival Time Distributions in Ion Mobility Mass Spectrometry (Adv. Theory Simul. 11/2024)	7
Isolation Intervals of the Real Roots of the Parametric Cubic Equation and Improved Complete Root Classification	7
R‐Vine Copulas for Data‐Driven Quantification of Descriptor Relationships in Porous Materials	7
Extended Isogeometric Analysis of Cracked Piezoelectric Materials in the Presence of Flexoelectricity	7
Revisiting the Dielectric Breakdown in a Polycrystalline Ferroelectric: A Phase‐Field Simulation Study	7
Localized Modes in Nonlinear Fractional Systems with Deep Lattices	7
First Principles Investigations of Mild Steel Corrosion Inhibition by Dopamine Derivatives in HCl Solution	7
A Precisely‐Controlled Multichannel Phononic Crystal Resonant Cavity	7
Switching the Luminescence between TADF and RTP for Organic D‐A‐D Emitters: The Role of D‐A Connection Modes	7
Classification and Inverse Design of Metasurface Absorber in Visible Band	7
Bandgap Engineering of Cesium Lead Halide Perovskite CsPbBr₃ through Cu Doping	7
Model‐Based Investigation of Trap‐Assisted Recombination in Photoelectrodes for Water Splitting	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
Revival Oscillations in a Closed Bromate‐1,4‐Cyclohexanedione‐Acid System with Ferroin	7
Structural Evolution and Electronic Properties of Intermediate Sized Ti_n(n=33--60) Clusters	7
Influence of Dimensionality on the Charge Density Wave Phase of 2H‐TaSe₂	7
DBFN: Double Branch Fusion Network for Vital Components and Defect Detection of Transmission Line	7
Impacts of Export Restrictions on the Global Personal Protective Equipment Trade Network During COVID‐19 (Adv. Theory Simul. 4/2022)	7
A Novel Neural Network Cell Method for Solving Nonlinear Electromagnetic Problems (Adv. Theory Simul. 12/2021)	7
Self‐Organized Stick Insect‐Like Locomotion under Decentralized Adaptive Neural Control: From Biological Investigation to Robot Simulation	7
Wetting and Dewetting Behaviors of Droplets on the Nanoring Surface	7
Novel Estimation of Nanofiber Diameter from SEM Images Using Deep Feature Embeddings and Machine Learning Models	7
Reliability Analysis Based on Mixture of Lindley Distributions with Artificial Neural Network	7
Masthead (Adv. Theory Simul. 12/2024)	7
Real‐Time and Image‐Based AQI Estimation Based on Deep Learning	7
Innovation Quinary and n‐Value toward Fuzzy Logic QCA Cell Design	7
Understanding the CO₂/CH₄/N₂ Separation Performance of Nanoporous Amorphous N‐Doped Carbon Combined Hybrid Monte Carlo with Machine Learning	7
Insights into the Dynamics and Binding Mechanisms of the Alkhumra Virus NS2B/NS3 Protease: A Molecular Dynamics Study	7
A Hybrid Grid‐Based Finite‐Element Approach For 3D Steel Casing Forward Modeling	7
Theoretical Prediction and Thermal Transport Properties of Novel Monolayer TlPt₂Se₃	7
Masthead (Adv. Theory Simul. 2/2023)	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
A Graph‐Based Lithium‐Ion Battery Parameter Estimation Approach to Produce Diverse Synthetic Data	6
Entropy Generation and Thermal Performance Analysis of MHD Ternary Hybrid Nanofluid Jeffery–Hamel Flow Under Heat Generation/Absorption	6
Creation of Three‐Scroll Hidden Conservative Lorenz‐Like Chaotic Flows	6
Multilayer C and BN δ‐Graphyne Sheets: An Exploration of Electronic and Optical Characteristics	6
Ferrocene Appended Linear Chromophores for Aggregation‐Induced Emission (AIE) and Nonlinear Optics (NLO): Combined Experimental and Theoretical Studies	6
A Novel Single Gate Controlled Nonvolatile Floating Program Gate Reconfigurable FET	6
Predicting the Flow Behavior and Residence Time Distribution in Chemical Reactors: A Simplified and Fast Approach Using Smoothed Particle Hydrodynamics	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
Artificial Intelligence Guided Studies of van der Waals Magnets	6
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Modeling and Experimental Verification of Surface Roughness for Grinding Monocrystalline Silicon Lens	6
Multiple Orbital Angular Momentum Beams with High‐Purity of Transmission‐Coding Metasurface (Adv. Theory Simul. 4/2023)	6
How to Compute the Contact Angle inside an Opaque Capillary Tube: A Universal Equation (Adv. Theory Simul. 5/2022)	6
3‐D Modeling of Ultrathin Solar Cells with Nanostructured Dielectric Passivation: Case Study of Chalcogenide Solar Cells (Adv. Theory Simul. 11/2021)	6
Masthead (Adv. Theory Simul. 10/2023)	6
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
Unconstrained Machine Learning Screening for New Li‐Ion Cathode Materials Enhanced by Class Balancing	6
Expanding Design Spaces in Digital Composite Materials: A Multi‐Input Deep Learning Approach Enhanced by Transfer Learning and Multi‐kernel Network	6
First‐Principles Investigations on Effects of B‐Site Substitution (B═Mn, Fe, and Co) on La‐Based Perovskite Oxides As Bifunctional Electrocatalysts for Rechargeable Metal–Air Batteries	6
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Mathematical Modeling and Numerical Simulations of Influenza Transmission Dynamics with Structured Infectious Population	6
Dual Electric‐Double‐Layer Model for Work Function Reduction by Polyethyleneimine Coated on Zinc Oxide: All‐Atom Molecular Dynamics Simulations	6
Continuum Modeling with Functional Lennard–Jones Parameters for DNA‐Graphene Interactions	6
Bio‐Inspired Advanced Warehouse System for Data Handling and Management	6
Predicting Electronic Structure of Realistic Amorphous Surfaces (Adv. Theory Simul. 11/2023)	6
Computing the Lattice Thermal Conductivity of Small‐Molecule Organic Semiconductors: A Systematic Comparison of Molecular Dynamics Based Methods	5
Multiple Orbital Angular Momentum Beams with High‐Purity of Transmission‐Coding Metasurface	5
Catalytic Metal‐Gated Nano‐Sheet Field Effect Transistor and Nano‐Sheet Tunnel Field Effect Transistor Based Hydrogen Gas Sensor‐ A Design Perspective	5
Deposition Characteristics of Aerosol Particles on the Surface of PV Modules: Numerical Study	5