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 2021-09-01 to 2025-09-01.)

Article	Citations
	132
	89
	78
First Order Methods for Geometric Optimization of Crystals: Theoretical Derivations	65
Heterogeneity in Silk Piezoelectricity	63
Kinetic Separation of n‐Hexane from 2,2‐Dimethyl Butane in Zeolite Y Using the Novel Levi–Blow Method	59
Programmable Truncated Cuboctahedral Origami Metastructures Actuated by Shape Memory Polymer Hinges (Adv. Theory Simul. 12/2024)	53
A Study on Ti‐Nb Alloys with Different Composition for Orthopedic Application Using MD Simulations and Experiments	51
2D Semiconducting Polymers Based on Aromatic 1,5‐Diheterocines with Oxygen and Nitrogen	46
Accurate Description of Coulombic Interactions in Organic Field‐Effect Transistors Enabled by Efficient 3D Poisson's Equation Solver with Mixed Boundary Conditions	45
Amino Acid Sorting Based on Bifurcated Nanochannels with Tunable Surface Charge	44
Mechanical Properties of Single and Polycrystalline Solids from Machine Learning	44
Tunable Bandgap Design of Soft Phononic Crystals Using Topology Optimization (Adv. Theory Simul. 7/2022)	41
Quantile Correlation‐Based Sufficient Variable Screening by Controlling False Discovery Rate	40
Validating the Novel Electron Transport Layer with the Use of Experimentally Studied D18:Y6 Bulk Heterojunction Solar Cell	37
Quasi‐1D Antiferroelectricity in Centrosymmetric CsTaS₃ Crystal	36
Designing Ultrafast Cooling Rate for Room Temperature Electrocaloric Effects by Phase‐Field Simulations	31
Estimation of Lithium‐Ion Battery State of Charge for Electric Vehicles Using an Adaptive Joint Algorithm	30
Metasurface Based Spin‐Selective Wollaston‐and‐Rochon‐Prism‐Like Circularly Polarized Beam Splitter	30
Modeling and Performance Optimization of Louvered Fin Radiators in Negative Gauge Pressure Condition	29
Exploring the Regulatory Function of the N‐terminal Domain of SARS‐CoV‐2 Spike Protein through Molecular Dynamics Simulation (Adv. Theory Simul. 10/2021)	28
Investigation for Carbonation Mechanism of Tobermorite 9 Å: A Combination of DFT and Ab Initio Molecular Dynamics Study	28
How Can the PtPd‐Based High‐Entropy Alloy Triumphs Conventional Twc Catalyst During the NO Reduction? A Density Functional Theory Study	27
Photonic Band Gap Material Topological Design at Specified Target Frequency (Adv. Theory Simul. 10/2021)	27
Fermi Surface Topology and Rashba‐Edelstein Charge‐Spin Conversion in Lead‐Halide Perovskites	26

Linear and Nonlinear Optical Properties of Symmetric and Asymmetric Double Triangular Quantum Dots Withinside the Presence of Magnetic Field	26
Biomechanical Finite Element Simulation of Cochlear Implant Surgical Robot Drilling Through Direct Cochlear Access	25
Energy Symmetry Breaking of Dirac and Weyl Fermions in Magnetized Spinning Conical Geometries	25
A Quantum Chemistry Approach of Breast Cancer Drugs Bound to Human Serum Albumin	25
g‐C₃N₄‐Supported Metal‐Pair Catalysts toward Efficient Electrocatalytic Nitrogen Reduction: A Computational Evaluation	23
Kinetic Properties of Oxygen Evolution Reaction Catalysis in Hematite	23
The Role of Cobalt Clusters (Co_n, n = 1–5) Supported on Defective γ–Graphyne for Efficient Hydrogen Adsorption: A First Principles Study	22
Tunable Bandgap Design of Soft Phononic Crystals Using Topology Optimization	22
Issue Information (Adv. Theory Simul. 8/2025)	22
Binder Jetting Additive Manufacturing: Spreading and Permeation of Multiple Micron Droplets in Porous Media	22
Composition and Structure Based GGA Bandgap Prediction Using Machine Learning Approach	22
Establishing the NiMo₆Se₈ Chevrel Phase as a Promising Material Using DFT	21
Scalable Low‐Power Skyrmionic Logic Gate Library	20
Machine Learning Guided Strategies to Develop High Efficiency Indoor Perovskite Solar Cells	20
Reinforcement Learning Approach to Advance Non‐Fullerene Acceptor‐Based Semi‐Transparent Organic Solar Cell	20
Computational Modeling for Intelligent Surface Plasmon Resonance Sensor Design and Experimental Schemes for Real‐Time Plasmonic Biosensing: A Review	20
Paying Comprehensive Attention to the ESPT Mechanism and Luminescent Property of Salicylic Acid and Its Derivatives in Various Microenvironments	20
Threefold Impact on Reaction Coordinate Mapping of Zirconium Based Tri‐Chalcogenide Pseudo‐Monolayers as Emerging Ultrathin Catalysts for Water Splitting	19
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Theoretical Study on Thermoelectric Performance of N‐Type Mg₃(Sb,Bi)₂ Single Crystal for Cooling or Power Generation	18
Molecular Dynamics Modelling of Changes for Packing Structures and Atomic Pressure as Well as Thermodynamics Behaviors of Ag Clusters on Heating and Cooling	18
Masthead (Adv. Theory Simul. 9/2021)	18
Lattice Model of Fluid Transport in Mixed Matrix Membranes	18
Adsorption Mechanism and Optical Behaviors of Typical Volatile Organic Compounds on Pristine and Cu/Ni‐Modified C₃N Monolayer: A First‐Principles Study	18
Topology Optimization Enabled High Performance and Easy‐to‐Fabricate Hybrid Photonic Crystals	17
A Dual Neural Network Approach with PID Control and Reference Tracking to Enhance Oil Recovery	17
DFT Study of High‐Curie‐Temperature Ferromagnetism in α‐borophene Nanoribbons for Spintronic Applications	17
Data Science Applied to Carbon Materials: Synthesis, Characterization, and Applications (Adv. Theory Simul. 2/2022)	17
Exploring a COVID‐19 Endemic Scenario: High‐Resolution Agent‐Based Modeling of Multiple Variants (Adv. Theory Simul. 1/2023)	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
Predicting Polyolefin Microstructure: A Parallelized Multidimensional Model for Metallocene‐Catalyzed Copolymerization of Propylene and 1‐Decene	17
Anisotropic Crystal Structure and High Electron Mobility of Novel Ternary Janus P₆XY Monolayers (X/Y = S, Se, Te): First‐Principles Examinations	16
Enhancing Fast RISC in Hot‐Exciton Thermally Activated Delayed Fluorescence Emitter Through Fused Ring Modification: A Theoretical Insights	16
Deep Reinforcement Learning Applied to Wake Steering	16
FR2/mmWave, N258 and N261 Bands, 5G Frequency‐Compatible Ultra‐Thin Metamaterial Absorber with Polarization Insensitivity for EMI shielding Applications	16
Elucidating the Oxidation Process and Enhanced Stability of Black Phosphorus through NTCDA Passivation: A Molecular Dynamics Study	16
Prediction of Chemical Reactivity Parameters via Data‐Driven Approach	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
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
Machine‐Learned Modeling for Accelerating Organic Solvent Design in Metal‐Ion Batteries	15
Coupled Ionic–Electronic Charge Transport in Organic Neuromorphic Devices	15
Quantum Analog Annealing of Gain‐Dissipative Ising Machine Driven by Colored Gaussian Noise	15
Nanoparticle Aggregation Effects on MHD Nanofluid Flow Over a Permeable Sheet with Stretching/Shrinking and Thermal Radiation	15
A Hybrid SARIMA‐LSTM Model for Air Temperature Forecasting	15
Simulation of Factor on SOC Inconsistency within a Series‐Connected Lithium‐Ion Battery Pack	15
Lead‐Free Na₂ZrTeO₆ Double Perovskite: A Promising Candidate for High‐Temperature and Optoelectronic Applications	15
Predicting Photodetector Responsivity through Machine Learning	15
Activating Inert MXenes for Hydrogen Evolution Reaction via Anchored Metal Centers	14

Unraveling Temperature Distribution Within Crystalline Silicon PV Modules by Different Finite Element Method‐Based Thermal Modeling Approaches	14
Identifying an Alternative Hydride Transfer Pathway for CO₂ Reduction on CdTe(111) and CuInS₂(112) Surfaces	14
Sphere Last‐Passage Algorithm for Charge Density on a Smooth (Convex) Conducting Surface	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
Optimization of Flow Distribution by Topological Description and Machine Learning in Solution Growth of SiC	13
Modeling the Performance of Dy³⁺‐Based Boltzmann Thermometers by the Judd–Ofelt Theory	13
Computational Modelling of Doubly‐Photopolymerized Holographic Biosensors	13
Effect of Pressure on the Structural Characteristics of FeAl Alloys During Solidification Using Molecular Dynamics Simulation	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
Masthead (Adv. Theory Simul. 5/2022)	13
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
Tuning Catalytic Performance of C₂N/GaN Heterostructure for Hydrogen Evolution Reaction by Doping	12
Impact of Small Scale Storage and Intelligent Scheduling Strategy on Cost Effective and Voltage Secure Operation of Wind+PV+Thermal Hybrid System	12
An Improved Simulated Annealing Algorithm in Dataset Domain for Optimizing Robust Workpiece Fixture Layout	12
A Localized Planarization Strategy in Hole Mobility Modulation of Disordered Triphenylamine‐Based Organic Semiconductors	12
Editorial for the Special Issue on “Computational Materials Science”	12
A Machine Learning Study to Explore the Structural Basis of Non‐Conjugated Compounds for Their Optical Activity Features	12
Numerical Analysis and Optimization of a Hybrid Layer Structure for Triplet–Triplet Fusion Mechanism in Organic Light‐Emitting Diodes	12
Electronic Structure, Bonding, and Stability of Boron Subphthalocyanine Halides and Pseudohalides	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
Modeling SARS‐CoV‐2 True Infections in Catalonia through a Digital Twin	11
Concerted Mechanism of Carrier Dynamics in Laser‐Excited Fe_n/(MgO)_m(001) Heterostructures from Real‐Time Time‐Dependent DFT	11
The Role of Network Topology on Electro‐Thermal and Optical Characteristics of Transparent Thermal Heaters Based on Embedded Random Metallic Mesh	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
Masthead (Adv. Theory Simul. 4/2023)	11
Electronic Structure of (Organic‐)Inorganic Metal Halide Perovskites: The Dilemma of Choosing the Right Functional	11
Rational Design of TADF‐Based Organic Photoredox Catalysts: Insights from DFT‐Based Structure–Property Relationships	11
Lightweight ViT with Multiscale Feature Fusion for Driving Risk Rating Warning System	11
In Silico Identification of Selective KRAS G12D Inhibitor via Machine Learning‐Based Molecular Docking Combined with Molecular Dynamics Simulation	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
Exploration of New 212 MAX Phases: M₂AB₂ (M = Mo, Ta; A = Ga, Ge) via DFT Calculations	10
An Analysis of Elusive Relationships in Floating Zone Growth Using Data Mining Techniques	10
Exploration of Half‐Cycle Length of Converging Circular Wavy Duct with Diverging‐Outlet: Turbulent Water Dynamics	10
Research on the Mechanism of Diamond Heteroepitaxial Growth Based on First‐principles Calculations	10
Numerical Analysis and Artificial Neural Networks for Solving Nonlinear Tuberculosis Model in SEITR Framework	10
3D Hierarchical Graphene‐CNT Anode for Sodium‐Ion Batteries: a First‐Principles Assessment	10
DFT‐Guided Design of Hydroxytyrosol‐Encapsulated Nanocages: Comparative Insights into Boron Nitride Versus Carbon Fullerenes for Targeted Drug Delivery and Therapeutic Applications	10
TRACE‐Omicron: Policy Counterfactuals to Inform Mitigation of COVID‐19 Spread in the United States	10
Theoretical Study on Functionalizing A–D–A Type Non‐Fullerene Acceptor by Fused Rings and Side Chains for Organic Solar Cells	10
Effective Nitrogen Incorporation for High‐Potential Anthracene Cathodes with Conjugated Frameworks	10
Investigation of the Electronic Structure in GaAs/Al_xGa_1‐xAs Quantum Dots with Four Electrons	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
	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
Electronic and Magnetic Properties of Ga, As/Br and Partial‐Hydrogenation Doped Stanene: First‐Principles Calculations	10
Coding‐Feeding Metasurface for Diffusion and Dual‐Band Emission (Adv. Theory Simul. 8/2022)	9
Concurrent Characterization of Surface Diffusion and Intermixing of Ge on Si: A Classical Molecular Dynamics Study	9
Numerical Modeling of the Collective Behavior of Scarab Beetles Transporting Dung Balls and Competing for Them on Complex Terrain	9
Dedicated Boundary Element Modeling for Nanoparticle‐on‐Mirror Structures Incorporating Nonlocal Hydrodynamic Effects	9
First‐Principles Study on Introducing Fluorine Doping and Sulfur Vacancy into MoS₂ for Advanced Lithium Storage	9
Multi‐Phase Field Model of Laser Powder Bed Fusion Based Additive Manufacturing of IN718 Superalloy	9
Theory for Reversible Electron Transfer Admittance with Diffusion and Electric Double Layer Coupling at Rough Fractal Electrodes	9
Statistical Inference and Simulation for the Maxwell‐Boltzmann Distribution	9
Line Edge Roughness Effects on the Thermoelectric Properties of Armchair Black Phosphorene Nanoribbons	9
A Processing and Analytics System for Microscopy Data Workflows: The Pycroscopy Ecosystem of Packages	9
Band Gap Calculations for Thorium‐Doped LiCAF	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
Arrhenius Activation Energy Impact on 3D Unsteady Carreau Nanofluid Flow with Joule Heating and Nonlinear Thermal Radiation by Taylor Wavelet	9
Structural, Electronic, and Mechanical Properties of 2D Oxidized Diamond (100) Nanofilms	9
Nano‐ to Mm‐Scale Fluid Dynamic Phenomena Induced by Plasmon‐Assisted Photothermal Effect in Microfluidic Channels	9
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Crude Oil Leakage Detection Based on DA‐SR Framework	9
Beyond Traditional Perovskites: Xenon's Influence on the Vibrational and Electronic Properties of K₄Xe₃O₁₂	9
An Intelligent, User‐Inclusive Pipeline for Organic Semiconductor Design	9
A Boundary Integral Equation Formalism for Modeling Multiple Scattering of Light from 3D Nanoparticles Incorporating Nonlocal Effects	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
Analyte‐Driven Clustering of Bio‐Conjugated Magnetic Nanoparticles	9
Tuning Magnetic Order in CrI3 Bilayers via Moiré Patterns	9
DFT Study of the Possible Mechanisms for Synthesizing α‐Cyanophosphonates from β‐Nitrostyrenes	9
A New Enthalpy of Formation Test Set Designed for Organic Fluorine Containing Compounds (Adv. Theory Simul. 8/2022)	8
A Gradient Model for the Spatial Patterns of Cities	8
Masthead (Adv. Theory Simul. 7/2022)	8
Modeling n$n$‐Type GaAs/AlGaAs Double Quantum Well Properties with Schrödinger‐Poisson Equations	8
Single‐Molecule Fluorescence Enhancement by Plasmonic Core–Shell Nanostructures Incorporating Nonlocal Effects	8

Peridynamic Framework to Model Additive Manufacturing Processes	8
Metal‐Decorated Crown Ether‐Embedded Graphene Nanomeshes for Enhanced Molecular Adsorption	8
Topology Optimization of Auxetic Hyperelastic Biomaterials for Enhanced Tailored Properties and Ultra‐High Expansion	8
Wetting and Dewetting Behaviors of Droplets on the Nanoring Surface	8
Microscopic Insights into the Effects of Surface Chemistry and Roughness (Adv. Theory Simul. 1/2022)	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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Novel Insights into Strain‐Driven Modifications in Electronic, Optical, and Charge Distribution Properties of Janus γ‐Si₂XY (X/Y = S, Se, Te) Monolayers	8
Hierarchical Multiresolution Design of Bioinspired Structural Composites Using Progressive Reinforcement Learning	8
Enhanced Photon Harvesting in Wedge Tandem Solar Cell	8
Electronic Performance and Schottky Contact of 2D GeH/InSe and GeH/In₂Se₃ Heterostructures: Strain Engineering and Electric Field Tunability	8
Theory of Truncation Resonances in Continuum Rod‐Based Phononic Crystals with Generally Asymmetric Unit Cells	8
Isolation Intervals of the Real Roots of the Parametric Cubic Equation and Improved Complete Root Classification	8
Insights into the Dynamics and Binding Mechanisms of the Alkhumra Virus NS2B/NS3 Protease: A Molecular Dynamics Study	8
Investigation of RBFNN Based on Improved PSO Optimization Algorithm for Performance and Emissions Prediction of a High‐Pressure Common‐Rail Diesel Engine	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
Structural Evolution and Electronic Properties of Intermediate Sized Ti_n(n=33--60) Clusters	8
Lithium‐Ion Battery State of Charge Estimation Using a New Extended Nonlinear State Observer	8
Machine Learning Accelerates Molten Salt Simulations: Thermal Conductivity of MgCl₂‐NaCl Eutectic	8
Design of a Dual‐Band Waveform‐Selective Metasurface Absorber Based on the Combination of Two Resonator Structures Loaded with Nonlinear Circuits	8
Machine Learning‐Based Optimization and Performance Enhancement of CH₃NH₃SnBr₃ Perovskite Solar Cells with Different Charge Transport Materials Using SCAPS‐1D and wxAM	8
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Real‐Time and Image‐Based AQI Estimation Based on Deep Learning	8
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Modeling the Coupled Mass‐Heat Transport in Lennard–Jones‐Like Binary Mixtures by Approach‐to‐Equilibrium Molecular Dynamics (Adv. Theory Simul. 4/2024)	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
Solid Lubricant in the Insect Leg Joints: Numerical Simulation of Tribological Properties	8
Influence of Dimensionality on the Charge Density Wave Phase of 2H‐TaSe₂	7
Multiple Orbital Angular Momentum Beams with High‐Purity of Transmission‐Coding Metasurface (Adv. Theory Simul. 4/2023)	7
Dual Electric‐Double‐Layer Model for Work Function Reduction by Polyethyleneimine Coated on Zinc Oxide: All‐Atom Molecular Dynamics Simulations	7
Self‐Organized Stick Insect‐Like Locomotion under Decentralized Adaptive Neural Control: From Biological Investigation to Robot Simulation	7
Investigation of Rotary Photon Drag of Generated Structured Light in a Five Level Atomic Medium	7
How to Compute the Contact Angle inside an Opaque Capillary Tube: A Universal Equation (Adv. Theory Simul. 5/2022)	7
Mathematical Modeling and Numerical Simulations of Influenza Transmission Dynamics with Structured Infectious Population	7
Computational Design and Assessment of Bi‐Heterocyclic Donepezil Derivatives as Enhanced Acetylcholinesterase Inhibitors	7
Extended Isogeometric Analysis of Cracked Piezoelectric Materials in the Presence of Flexoelectricity	7
A Precisely‐Controlled Multichannel Phononic Crystal Resonant Cavity	7
Theoretical Prediction and Thermal Transport Properties of Novel Monolayer TlPt₂Se₃	7
Reliability Analysis Based on Mixture of Lindley Distributions with Artificial Neural Network	7
Innovation Quinary and n‐Value toward Fuzzy Logic QCA Cell Design	7
Molecular Dynamics‐Based Conformational Simulation Method for Analysis of Arrival Time Distributions in Ion Mobility Mass Spectrometry (Adv. Theory Simul. 11/2024)	7
A Hybrid Grid‐Based Finite‐Element Approach For 3D Steel Casing Forward Modeling	7
Entropy Generation and Thermal Performance Analysis of MHD Ternary Hybrid Nanofluid Jeffery–Hamel Flow Under Heat Generation/Absorption	7
Novel Estimation of Nanofiber Diameter from SEM Images Using Deep Feature Embeddings and Machine Learning Models	7
Model‐Based Investigation of Trap‐Assisted Recombination in Photoelectrodes for Water Splitting	7
DBFN: Double Branch Fusion Network for Vital Components and Defect Detection of Transmission Line	7
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A Novel Neural Network Cell Method for Solving Nonlinear Electromagnetic Problems (Adv. Theory Simul. 12/2021)	7
Optically Switchable Fluorescence Enhancement at Critical Interparticle Distances	7
Creation of Three‐Scroll Hidden Conservative Lorenz‐Like Chaotic Flows	7
Density Functional Theory Study on the Impact of External Magnetic Fields on the Photocatalytic Properties of Metal‐Doped Titanium Dioxide	7
Bandgap Engineering of Cesium Lead Halide Perovskite CsPbBr₃ through Cu Doping	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
Evacuation Simulation of a Passenger Ship Fire Based on a Modified Cellular Automaton	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
Masthead (Adv. Theory Simul. 12/2024)	7
Non‐Monotonic Variation of the Low Lattice Thermal Conductivity with Temperature in Penta‐HgO₂ Sheet	7
Understanding the CO₂/CH₄/N₂ Separation Performance of Nanoporous Amorphous N‐Doped Carbon Combined Hybrid Monte Carlo with Machine Learning	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
Investigating the High Electron Mobilities and Transport Scattering Processes in 2D Non‐Van Der Waals Bi₂O₂Te Nanosheet Films	7
Temperature‐Tunable Terahertz Perfect Absorber Based on All‐Dielectric Strontium Titanate (STO) Resonator Structure	7
Revival Oscillations in a Closed Bromate‐1,4‐Cyclohexanedione‐Acid System with Ferroin	7
First Principles Investigations of Mild Steel Corrosion Inhibition by Dopamine Derivatives in HCl Solution	7
Excitation Energy Transfer between Porphyrin Dyes on a Clay Surface: A Study Employing Multifidelity Machine Learning	6
Critical Behavior and Magnetocaloric Properties of LPSMO Nanocrystals via Landau Theory	6
3W‐MultiHier: A Three Way Multi‐Hierarchical Model Enabled Deep Learning for Brain Tumor Classification in MRI Scans	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
Predicting the Flow Behavior and Residence Time Distribution in Chemical Reactors: A Simplified and Fast Approach Using Smoothed Particle Hydrodynamics	6
Architecture Prediction of 3D Composites Using Machine Learning and No‐Destructive Technique	6
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Classification and Inverse Design of Metasurface Absorber in Visible Band	6
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Unveiling the Potential of Cs₃Sb₂Cl_xI_9‐x‐Based Solar Cells for Efficient Indoor Light Harvesting: Numerical Simulation	6
Masthead (Adv. Theory Simul. 9/2024)	6
The Application of Supervised Learning Algorithms in Predicting the Formation Energy of NLO Crystals	6
Aluminum Surface Defect Detection Algorithm Based on Improved YOLOv5	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
A Graph‐Based Lithium‐Ion Battery Parameter Estimation Approach to Produce Diverse Synthetic Data	6
Revisiting the Dielectric Breakdown in a Polycrystalline Ferroelectric: A Phase‐Field Simulation Study	6
Deep Transfer Learning: A Fast and Accurate Tool to Predict the Energy Levels of Donor Molecules for Organic Photovoltaics	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 Comprehensive Investigation on Temperature‐Dependent Small‐Signal Characterization and Modeling of GaN HEMT on Si Substrate	6
Modeling and Numerical Insights of TiSe₂ Compound‐Based Photodetector	6
Modulating Optical Properties of Graphene with the help of Two‐Dimensional Metal‐Organic Networks	6
Predicting Electronic Structure of Realistic Amorphous Surfaces (Adv. Theory Simul. 11/2023)	6
Multilayer C and BN δ‐Graphyne Sheets: An Exploration of Electronic and Optical Characteristics	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
Building Models in Pairs for Cross‐Verification Using SDL and DEVS	6