OOIR: Observatory of International Research

Papers

(The TQCC of Advanced Theory and Simulations is 5. 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 2022-08-01 to 2026-08-01.)

Article	Citations
Programmable Truncated Cuboctahedral Origami Metastructures Actuated by Shape Memory Polymer Hinges (Adv. Theory Simul. 12/2024)	75
Validating the Novel Electron Transport Layer with the Use of Experimentally Studied D18:Y6 Bulk Heterojunction Solar Cell	73
	64
	63
Accurate Description of Coulombic Interactions in Organic Field‐Effect Transistors Enabled by Efficient 3D Poisson's Equation Solver with Mixed Boundary Conditions	62
Amino Acid Sorting Based on Bifurcated Nanochannels with Tunable Surface Charge	61
First Order Methods for Geometric Optimization of Crystals: Theoretical Derivations	55
Biomechanical Finite Element Simulation of Cochlear Implant Surgical Robot Drilling Through Direct Cochlear Access	49
Issue Information (Adv. Theory Simul. 8/2025)	47
Scalable Low‐Power Skyrmionic Logic Gate Library	45
Issue Information (Adv. Theory Simul. 12/2025)	44
Establishing the NiMo₆Se₈ Chevrel Phase as a Promising Material Using DFT	41
2D Semiconducting Polymers Based on Aromatic 1,5‐Diheterocines with Oxygen and Nitrogen	39
Binder Jetting Additive Manufacturing: Spreading and Permeation of Multiple Micron Droplets in Porous Media	37
Paying Comprehensive Attention to the ESPT Mechanism and Luminescent Property of Salicylic Acid and Its Derivatives in Various Microenvironments	36
Unlocking Adhesion at Polydopamine–Graphene Interfaces: A Computational Insight	34
Quantum Mechanical Transport Analysis in Formamidinium‐Based Perovskite Solar Cells	33
Investigation for Carbonation Mechanism of Tobermorite 9 Å: A Combination of DFT and Ab Initio Molecular Dynamics Study	31
Fermi Surface Topology and Rashba‐Edelstein Charge‐Spin Conversion in Lead‐Halide Perovskites	30
QSAR‐Based Machine Learning Reveals a Repurposed Dual‐Function G4 Ligand against Ensitrelvir‐Resistant SARS‐CoV‐2 Main Protease	29
How Can the PtPd‐Based High‐Entropy Alloy Triumphs Conventional Twc Catalyst During the NO Reduction? A Density Functional Theory Study	29
Strain‐Dependent Electronic, Optical, and Thermoelectric Properties of ZnX ₂ Z ₄ (X = Sc, Y; Z = S	29
Kinetic Properties of Oxygen Evolution Reaction Catalysis in Hematite	28
Machine Learning Guided Strategies to Develop High Efficiency Indoor Perovskite Solar Cells	28
Metasurface Based Spin‐Selective Wollaston‐and‐Rochon‐Prism‐Like Circularly Polarized Beam Splitter	28

Reinforcement Learning Approach to Advance Non‐Fullerene Acceptor‐Based Semi‐Transparent Organic Solar Cell	27
Linear and Nonlinear Optical Properties of Symmetric and Asymmetric Double Triangular Quantum Dots Withinside the Presence of Magnetic Field	27
Optimization of the Properties of Functionalized BC ₃ Monolayer for Superior Electrode of Solid‐State Sodium‐Ion Batteries	27
The Role of Cobalt Clusters (Co_n, n = 1–5) Supported on Defective γ–Graphyne for Efficient Hydrogen Adsorption: A First Principles Study	25
Heterogeneity in Silk Piezoelectricity	25
Mechanical Properties of Single and Polycrystalline Solids from Machine Learning	25
Composition and Structure Based GGA Bandgap Prediction Using Machine Learning Approach	24
Computational Investigation on the Mechanism of Electrocatalytic Water Oxidation by Copper(II) Porphyrin	23
A Study on Ti‐Nb Alloys with Different Composition for Orthopedic Application Using MD Simulations and Experiments	23
How Do Initial Spins Affect Density Functional Theory Convergence for Magnetic High Entropy Alloys?	23
Extending the Single‐Diode Model With Spectral Sensitivity for Different PV Materials Under Varying Solar Spectra	23
First‐Principles Investigation of the T‐ and M‐Centers in Silicon Using Meta‐GGA Functionals	23
Polar Decomposition of Frequency‐Dependent Green's Functions in Fractional Viscoelastic Media	22
Functional Hybrid Liquid Crystal‐Mach–Zehnder Interferometer Platform for High‐Contrast Optical Switching and Logic Operations	22
Reconstructing Adsorption Isotherms for Complex Molecules From Limited Data: A New Method Combining Extrapolation and Physics‐Based Modeling	21
Computational Modeling for Intelligent Surface Plasmon Resonance Sensor Design and Experimental Schemes for Real‐Time Plasmonic Biosensing: A Review	21
Modeling and Performance Analysis of Indoor Bifacial Perovskite Photovoltaics with SCAPS‐1D	21
Energy Symmetry Breaking of Dirac and Weyl Fermions in Magnetized Spinning Conical Geometries	20
Quantile Correlation‐Based Sufficient Variable Screening by Controlling False Discovery Rate	20
Deep Reinforcement Learning Applied to Wake Steering	20
Threefold Impact on Reaction Coordinate Mapping of Zirconium Based Tri‐Chalcogenide Pseudo‐Monolayers as Emerging Ultrathin Catalysts for Water Splitting	19
Consecutive Planar and Spherical Aromatic Arrays. Shielding Cone Behavior in Multiple Planar‐Spherical Aromatics from Phenyl and Carboranes Motifs	19
Nanoparticle Aggregation Effects on MHD Nanofluid Flow Over a Permeable Sheet with Stretching/Shrinking and Thermal Radiation	19
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	19
Thallium Nitride Nanosensors for Selective Detection of CO ₂ , CO, NO, and BF ₃ Gases: Insights fr	19
Topology Optimization Enabled High Performance and Easy‐to‐Fabricate Hybrid Photonic Crystals	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
Exploring a COVID‐19 Endemic Scenario: High‐Resolution Agent‐Based Modeling of Multiple Variants (Adv. Theory Simul. 1/2023)	18
Atomistic Insights into Carbon Dioxide Sequestration in Natural Gas Hydrates in the Presence of Mixture of Flue and Noble Gases	18
	18
Anisotropic Crystal Structure and High Electron Mobility of Novel Ternary Janus P₆XY Monolayers (X/Y = S, Se, Te): First‐Principles Examinations	18
Predicting Polyolefin Microstructure: A Parallelized Multidimensional Model for Metallocene‐Catalyzed Copolymerization of Propylene and 1‐Decene	17
Adaptive Output Feedback Control for Uncertain Nonlinear Systems with Unknown Modeling Errors	17
A Dual Neural Network Approach with PID Control and Reference Tracking to Enhance Oil Recovery	17
Predicting Photodetector Responsivity through Machine Learning	17
Machine‐Learned Modeling for Accelerating Organic Solvent Design in Metal‐Ion Batteries	17
DFT Study of High‐Curie‐Temperature Ferromagnetism in α‐borophene Nanoribbons for Spintronic Applications	17
Simulation of Factor on SOC Inconsistency within a Series‐Connected Lithium‐Ion Battery Pack	16
Prediction of Chemical Reactivity Parameters via Data‐Driven Approach	16
Theoretical Revelation of Cu₃BiS₃‐Based Thin Film PV Cell Exerting Various Carrier Transport Layers	16
Elucidating the Oxidation Process and Enhanced Stability of Black Phosphorus through NTCDA Passivation: A Molecular Dynamics Study	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	16
Interpretable Artificial Neural Networks for Band Gap Prediction in 2D Hybrid Organic–Inorganic Perovskites	16
Adsorption Mechanism and Optical Behaviors of Typical Volatile Organic Compounds on Pristine and Cu/Ni‐Modified C₃N Monolayer: A First‐Principles Study	16
Enhancing Fast RISC in Hot‐Exciton Thermally Activated Delayed Fluorescence Emitter Through Fused Ring Modification: A Theoretical Insights	16
Distal Spin Modulation in Two‐dimensional van der Waals VS ₂ /FePSe ₃ @Ni Heterostructure for Elec	16
Exploring the Stability, Hydrogen Storage Potential, Mechanical and Optoelectronic Characteristics of Li ₂ NaMH ₆	15
The Physical Model and Numerical Investigation of B‐Equations Based on Quintic Trigonometric B‐Spline Collocation Technique with Finite Difference and Crank‐Nicolson Schemes	15
FR2/mmWave, N258 and N261 Bands, 5G Frequency‐Compatible Ultra‐Thin Metamaterial Absorber with Polarization Insensitivity for EMI shielding Applications	15
Design and Performance Assessment of Cs ₂ CuSbCl ₆ ‐Based Double‐Perovskite Photodetector Using In	15

Advanced Computational Study on the Lead‐Free Halide Double Perovskites Cs ₂ RbYX ₆ (X = Cl, Br, I	15
Issue Information (Adv. Theory Simul. 6/2026)	15
Hosting All‐Metal Clusters. Evaluation of Host–Guest Supramolecular Aggregation of W@Au ₁₂ Clusters Within Cycloparaphenylene Cavities	14
Highly Sensitive D‐Shaped Optical Fiber Biosensor for Early Cancer Detection Using Surface Plasmon Resonance	14
DFT and TD‐DFT Study of Al‐Based Fluoro‐Perovskites AlMF ₃ (M = Ca, Zn, Ge) for Photovoltaic Applications	14
Electronic Structure and Topology‐Based Insights into Andrographolides as Potential CDK2 Inhibitors: Comprehensive DFT and Molecular Dynamics Investigation	14
Lead‐Free Na₂ZrTeO₆ Double Perovskite: A Promising Candidate for High‐Temperature and Optoelectronic Applications	14
Organometallic Lace in Carbon Nanobelts: Useful Motifs as Strain Buffers and Magnetic Anisotropic Sites From DFT Calculations	14
First‐Principles and SCAPS‐1D Exploration of CsXO ₃ (X = Ta, Nb) as Promising Materials for Photocatalytic and Solar Cell Applications	13
	13
Tuning Catalytic Performance of C₂N/GaN Heterostructure for Hydrogen Evolution Reaction by Doping	13
A Machine Learning Study to Explore the Structural Basis of Non‐Conjugated Compounds for Their Optical Activity Features	13
The Role of Network Topology on Electro‐Thermal and Optical Characteristics of Transparent Thermal Heaters Based on Embedded Random Metallic Mesh	13
Numerical Analysis and Optimization of a Hybrid Layer Structure for Triplet–Triplet Fusion Mechanism in Organic Light‐Emitting Diodes	13
Sphere Last‐Passage Algorithm for Charge Density on a Smooth (Convex) Conducting Surface	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
Editorial for the Special Issue on “Computational Materials Science”	13
Optimizing the Shape and Chemical Ordering of Nanoalloys with Specialized Walkers	13
An Improved Simulated Annealing Algorithm in Dataset Domain for Optimizing Robust Workpiece Fixture Layout	13
Unraveling Temperature Distribution Within Crystalline Silicon PV Modules by Different Finite Element Method‐Based Thermal Modeling Approaches	13
In Silico Repositioning of Various Autoinducer Types as Potential Regulators of the Bacterial Quorum Sensing Network in Pseudomonas aeruginosa : Molecula	12
Electronic Structure Analysis of Single‐Crystal Diamond on Iridium Heteroepitaxy: A Density Functional Theory Study	12
Interband Response in Spin–Orbit Coupled Nodal Line Semimetals	12
An Analysis of Elusive Relationships in Floating Zone Growth Using Data Mining Techniques	12
Effect of Pressure on the Structural Characteristics of FeAl Alloys During Solidification Using Molecular Dynamics Simulation	12
Impact of Small Scale Storage and Intelligent Scheduling Strategy on Cost Effective and Voltage Secure Operation of Wind+PV+Thermal Hybrid System	12
Terahertz Coding Metasurface With Dynamic Wavefront and Scattering Control Enabled by an Entropy‐Phase Annealing Algorithm	12
Neural Network‐Based Sensitivity Analysis of EMHD Carreau‐Gold Bionanomaterial Flow under Radiative‐Reactive Conditions	12
Structure and Field Dependence of Second Harmonic Generation in Asymmetric Three‐Step Quantum Well	12
Lateral Driver‐Automation Driver Authority Decision Considering Safety of the Intended Functionality	12
A Hybrid SARIMA‐LSTM Model for Air Temperature Forecasting	12
In Silico Identification of Selective KRAS G12D Inhibitor via Machine Learning‐Based Molecular Docking Combined with Molecular Dynamics Simulation	11
Photons as Working Body for Photovoltaic Devices: Conversion of Photon to Electron from a Simplified Perspective	11
Closed‐Loop Control of Front Speed During Frontal Polymerization of Dicyclopentadiene—A Numerical Study	11
Concerted Mechanism of Carrier Dynamics in Laser‐Excited Fe_n/(MgO)_m(001) Heterostructures from Real‐Time Time‐Dependent DFT	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
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
Study on the Damage of 6H‐SiC During the Grinding Process by C‐Ion Implantation Based on Molecular Dynamics	11
Effects of Electron‐Withdrawing and Donating Group Substituents on the Photodissociation Reaction of Diazirine: An Electronic Structure and Non‐Adiabatic Molecular Dynamics Study	11
DFT‐Guided Design of Hydroxytyrosol‐Encapsulated Nanocages: Comparative Insights into Boron Nitride Versus Carbon Fullerenes for Targeted Drug Delivery and Therapeutic Applications	11
Investigation of the Electronic Structure in GaAs/Al_xGa_1‐xAs Quantum Dots with Four Electrons	11
Electronic and Magnetic Properties of Ga, As/Br and Partial‐Hydrogenation Doped Stanene: First‐Principles Calculations	11
Masthead (Adv. Theory Simul. 4/2023)	11
Solar Thermal Absorber Using Fe₂O₃‐SnSe₂‐Ti‐Layered Structure Based on Graphene Material	11
Molecular Simulation of Functionalized Covalent Organic Framework Membranes for Inorganic Salt Separation	11
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)	11
TRACE‐Omicron: Policy Counterfactuals to Inform Mitigation of COVID‐19 Spread in the United States	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
Lightweight ViT with Multiscale Feature Fusion for Driving Risk Rating Warning System	11
Numerical Analysis and Artificial Neural Networks for Solving Nonlinear Tuberculosis Model in SEITR Framework	10
Modeling SARS‐CoV‐2 True Infections in Catalonia through a Digital Twin	10
Research on the Mechanism of Diamond Heteroepitaxial Growth Based on First‐principles Calculations	10
Modeling n$n$‐Type GaAs/AlGaAs Double Quantum Well Properties with Schrödinger‐Poisson Equations	10
Theory for Reversible Electron Transfer Admittance with Diffusion and Electric Double Layer Coupling at Rough Fractal Electrodes	10
Quantum Dynamics in Confined Pseudo‐Harmonic Oscillator in a Time‐Dependent Moving Boundary	10
DFT Study of the Possible Mechanisms for Synthesizing α‐Cyanophosphonates from β‐Nitrostyrenes	10
	10
Performance Enhancement of Lead‐free AgBiS ₂ –ZnS–ZnSe Dual Shell Quantum Dot Solar Cells Through Transport Layer Engineering and Device Optimization	10
Exploring Ligand–Receptor Dynamics: Comparative Analysis of Catecholamines, L‐DOPA, and Epinine Binding to the D ₂ Dopamine Receptor	10
Exploration of Half‐Cycle Length of Converging Circular Wavy Duct with Diverging‐Outlet: Turbulent Water Dynamics	10
Dedicated Boundary Element Modeling for Nanoparticle‐on‐Mirror Structures Incorporating Nonlocal Hydrodynamic Effects	10
Line Edge Roughness Effects on the Thermoelectric Properties of Armchair Black Phosphorene Nanoribbons	10
Simulation of the Thermal Behavior of a Photovoltaic Solar Panel Using Recent Explicit Numerical Methods	10
	10
Chloride‐Induced Descriptor Shift in the Oxygen Evolution Reaction on Metal‐Doped Cobalt Phosphides: A First‐Principles Study	10
Exploration of New 212 MAX Phases: M₂AB₂ (M = Mo, Ta; A = Ga, Ge) via DFT Calculations	10
Theoretical Study on Functionalizing A–D–A Type Non‐Fullerene Acceptor by Fused Rings and Side Chains for Organic Solar Cells	10
First‐Principles Study on Introducing Fluorine Doping and Sulfur Vacancy into MoS₂ for Advanced Lithium Storage	10
Beyond Traditional Perovskites: Xenon's Influence on the Vibrational and Electronic Properties of K₄Xe₃O₁₂	10
Analyte‐Driven Clustering of Bio‐Conjugated Magnetic Nanoparticles	10
Concurrent Characterization of Surface Diffusion and Intermixing of Ge on Si: A Classical Molecular Dynamics Study	10
Enhancing Energy Efficiency and Battery Lifetime in Cardiac Implantable Devices using Optimized RNN‐LSTM	10
Arrhenius Activation Energy Impact on 3D Unsteady Carreau Nanofluid Flow with Joule Heating and Nonlinear Thermal Radiation by Taylor Wavelet	9
Enhanced Photon Harvesting in Wedge Tandem Solar Cell	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
Multi‐Phase Field Model of Laser Powder Bed Fusion Based Additive Manufacturing of IN718 Superalloy	9
Simulation of Magnetically Targeted Drug Delivery for Two‐Phase Blood Flow in Stenotic Arteries Under Hall and Ion Influence	9
Unveiling the Strain‐Modulated Optoelectronic and Thermoelectric Properties of Silverene: A Comprehensive DFT Insight	9

Modeling the Coupled Mass‐Heat Transport in Lennard–Jones‐Like Binary Mixtures by Approach‐to‐Equilibrium Molecular Dynamics (Adv. Theory Simul. 4/2024)	9
Nano‐ to Mm‐Scale Fluid Dynamic Phenomena Induced by Plasmon‐Assisted Photothermal Effect in Microfluidic Channels	9
Phase Prediction in Equimolar Quaternary Medium‐Entropy Alloys via Interpretable XGBoost Modeling	9
An Intelligent, User‐Inclusive Pipeline for Organic Semiconductor Design	9
Design of a Dual‐Band Waveform‐Selective Metasurface Absorber Based on the Combination of Two Resonator Structures Loaded with Nonlinear Circuits	9
A Boundary Integral Equation Formalism for Modeling Multiple Scattering of Light from 3D Nanoparticles Incorporating Nonlocal Effects	9
Electronic Performance and Schottky Contact of 2D GeH/InSe and GeH/In₂Se₃ Heterostructures: Strain Engineering and Electric Field Tunability	9
A Processing and Analytics System for Microscopy Data Workflows: The Pycroscopy Ecosystem of Packages	9
Density Functional Theory Study on the Impact of External Magnetic Fields on the Photocatalytic Properties of Metal‐Doped Titanium Dioxide	9
Theory of Truncation Resonances in Continuum Rod‐Based Phononic Crystals with Generally Asymmetric Unit Cells	9
ICOHPs as a More Reliable Indicator than Adsorption Energies to Predict Corrosive Effects: A Density Functional Theory Investigation Into Degradation of Alumina by Chlorine‐Containing Corroders	9
Coding‐Feeding Metasurface for Diffusion and Dual‐Band Emission (Adv. Theory Simul. 8/2022)	9
An Efficient Iterative Method for Nonlinear Fractional Integro‐Differential Equations of Variable Order with Delay	9
Machine Learning‐Based Optimization and Performance Enhancement of CH₃NH₃SnBr₃ Perovskite Solar Cells with Different Charge Transport Materials Using SCAPS‐1D and wxAM	9
Effects of the Electron Concentration, d‐Orbital Energy Level, and Atomic Mismatch on Quantitative Phase Prediction in Complex Concentrated Alloys (CCAs): Empirical Criteria and Machine Learning Insig	9
Statistical Inference and Simulation for the Maxwell‐Boltzmann Distribution	9
Band Gap Calculations for Thorium‐Doped LiCAF	9
Peridynamic Framework to Model Additive Manufacturing Processes	8
Insights into the Dynamics and Binding Mechanisms of the Alkhumra Virus NS2B/NS3 Protease: A Molecular Dynamics Study	8
Systematic Comparison of Polyethylene and Metallic Alloy Pairings in Knee Arthroplasty: A Biomechanical and Tribological Assessment	8
Deep Learning Approach for Predicting Efficiency in Organic Photovoltaics from 2D Molecular Images of D/A Pairs	8
Dynamical Numerical Model of the Molluscan Radula in its Interaction with the Substrate and Food Particles	8
	8
Topology Optimization of Auxetic Hyperelastic Biomaterials for Enhanced Tailored Properties and Ultra‐High Expansion	8
Switching the Luminescence between TADF and RTP for Organic D‐A‐D Emitters: The Role of D‐A Connection Modes	8
Solid Lubricant in the Insect Leg Joints: Numerical Simulation of Tribological Properties	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
Photochemical Transformation of 1,3‐Cycloheptadiene to a Bicyclic Product: A Multireference State‐Averaged CASSCF Surface Hopping Dynamics Study	8
Propagation and Interactions of Cos Gaussian Beams in Biased Photovoltaic Lithium Niobate Crystals: An Ab Initio Study	8
Coarse‐Grained Molecular Dynamics Study on Naphthalene‐Based Solid Additives for Optimizing Morphology in PM6: PYIT Organic Solar Cells	8
Optically Switchable Fluorescence Enhancement at Critical Interparticle Distances	8
Exploring Phonon Interference: Insights From a Nano‐Scale Silicon Double Slit Atomistic Simulation	8
Wetting and Dewetting Behaviors of Droplets on the Nanoring Surface	8
Evacuation Simulation of a Passenger Ship Fire Based on a Modified Cellular Automaton	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
Investigation of RBFNN Based on Improved PSO Optimization Algorithm for Performance and Emissions Prediction of a High‐Pressure Common‐Rail Diesel Engine	8
A parametrically‐Conditioned Deep Learning Surrogate for Coherent Spinodal Decomposition	8
	8
	8
Structural Evolution and AC Conductivity of Ag ⁺ Doped Chalcogenide System: Explanation Using DFT	8
Temperature‐Tunable Terahertz Perfect Absorber Based on All‐Dielectric Strontium Titanate (STO) Resonator Structure	8
	8
A New Enthalpy of Formation Test Set Designed for Organic Fluorine Containing Compounds (Adv. Theory Simul. 8/2022)	8
Molecular Dynamics‐Based Conformational Simulation Method for Analysis of Arrival Time Distributions in Ion Mobility Mass Spectrometry (Adv. Theory Simul. 11/2024)	8
Enhanced Selectivity by Planar Hyper‐Coordinate Transition Metals for Biosensing	8
Molybdenum Disulfide‐based Lossy Mode Resonance Sensors: Uncovering Wider Dynamic Range and High Sensitivity Through Computational Approaches	8
Unveiling the Thermoelectric Properties of Some Bismuth Based Half Heuslers: A First‐Principles Perspective	7
Self‐Organized Stick Insect‐Like Locomotion under Decentralized Adaptive Neural Control: From Biological Investigation to Robot Simulation	7
Excitation Energy Transfer between Porphyrin Dyes on a Clay Surface: A Study Employing Multifidelity Machine Learning	7
Computational Design and Assessment of Bi‐Heterocyclic Donepezil Derivatives as Enhanced Acetylcholinesterase Inhibitors	7
Accelerating Porous Media Flow Simulations With Fourier Neural Operators: An Application to Geologic Storage of CO ₂	7
	7
Ferrocene Appended Linear Chromophores for Aggregation‐Induced Emission (AIE) and Nonlinear Optics (NLO): Combined Experimental and Theoretical Studies	7
An Artificial Computational Procedure for the Nonlinear Diarrhea Disease System With the Effects of Treatment and Vaccination	7
Investigation of Rotary Photon Drag of Generated Structured Light in a Five Level Atomic Medium	7
Novel Estimation of Nanofiber Diameter from SEM Images Using Deep Feature Embeddings and Machine Learning Models	7
Hierarchical Multiresolution Design of Bioinspired Structural Composites Using Progressive Reinforcement Learning	7
First Principles Investigations of Mild Steel Corrosion Inhibition by Dopamine Derivatives in HCl Solution	7
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	7
Revisiting the Dielectric Breakdown in a Polycrystalline Ferroelectric: A Phase‐Field Simulation Study	7
Multilayer C and BN δ‐Graphyne Sheets: An Exploration of Electronic and Optical Characteristics	7
Mathematical Modeling and Numerical Simulations of Influenza Transmission Dynamics with Structured Infectious Population	7
Dual Electric‐Double‐Layer Model for Work Function Reduction by Polyethyleneimine Coated on Zinc Oxide: All‐Atom Molecular Dynamics Simulations	7
Suitability of Transition Metal Decorated Graphene for Carcinogenic Water Pollutants Detection: Computational Insight	7
Investigating the High Electron Mobilities and Transport Scattering Processes in 2D Non‐Van Der Waals Bi ₂ O ₂	7
Multiple Orbital Angular Momentum Beams with High‐Purity of Transmission‐Coding Metasurface (Adv. Theory Simul. 4/2023)	7
Non‐Monotonic Variation of the Low Lattice Thermal Conductivity with Temperature in Penta‐HgO₂ Sheet	7
Revealing the Electrical and Optical Response of Au Adsorption on SnC Monolayer: An Ab‐Initio Study	7
A Computational Biophysical Approach to Inhibit the Oncogenic Activity of CRIPTO Protein in Human Cancers	7
R‐Vine Copulas for Data‐Driven Quantification of Descriptor Relationships in Porous Materials	7
	7
Comparative Study of Buffer Layers in Carbon Nanotube Based Heterostructure Solar Cells: A Numerical Simulation Approach	7
Extended Isogeometric Analysis of Cracked Piezoelectric Materials in the Presence of Flexoelectricity	7
Continuum Modeling with Functional Lennard–Jones Parameters for DNA‐Graphene Interactions	7
Entropy Generation and Thermal Performance Analysis of MHD Ternary Hybrid Nanofluid Jeffery–Hamel Flow Under Heat Generation/Absorption	7
An Integrated Machine Learning Model and Induced‐Fit Docking for Identifying EGFR Inhibitors from Marine Natural Products	7
	7
Study on the Binding Selectivity of Three Pyridinone Analogs With BRD4 Using Multiple Molecular Dynamics Simulations	7
Masthead (Adv. Theory Simul. 12/2024)	7
Creation of Three‐Scroll Hidden Conservative Lorenz‐Like Chaotic Flows	7
DBFN: Double Branch Fusion Network for Vital Components and Defect Detection of Transmission Line	7
Molecular Dynamics Study on Polymer Nanocomposite on a Substrate with Different Nanoparticle Architecture	7
	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
Electro‐Thermally Driven Vanadium Dioxide Based Guided Wave THz Modulator	7
Optimization of Lead‐Free Perovskite Solar Cell Architecture Using Machine Learning and Numerical Simulations	7
A Degradation‐Responsive Framework for Long‐Term PV Power Estimation	7
Effects of Opposite Atoms on Electronic Structure and Optical Absorption of Two‐Dimensional Hexagonal Boron Nitride	6
Topology Optimization of Piezoelectric Phononic Crystals for Energy Harvesting and Vibration Reduction	6
The Application of Supervised Learning Algorithms in Predicting the Formation Energy of NLO Crystals	6
Unveiling the Potential of Cs₃Sb₂Cl_xI_9‐x‐Based Solar Cells for Efficient Indoor Light Harvesting: Numerical Simulation	6
A Halide‐Based Perovskite CsGeX₃ (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications	6
A Multi‐Directional GaN/TiO₂ Cuboidal Nanowire Junctionless FET‐Based Ultra‐High Pressure Sensor: A Design Perspective	6
A Comprehensive Investigation on Temperature‐Dependent Small‐Signal Characterization and Modeling of GaN HEMT on Si Substrate	6
Surface‐Enhanced Mid‐IR Gas Sensor Employing Wavelength‐Tunable Bloch Surface Waves	6