Advanced Theory and Simulations

Article	Citations
Martini 3 Coarse‐Grained Force Field: Small Molecules	87
Ultra‐Wideband, Polarization‐Independent, Wide‐Angle Multilayer Swastika‐Shaped Metamaterial Solar Energy Absorber with Absorption Prediction using Machine Learning	57
Quad‐Band Transmissive Metasurface with Linear to Dual‐Circular Polarization Conversion Simultaneously	57
Temperature‐Tunable Terahertz Perfect Absorber Based on All‐Dielectric Strontium Titanate (STO) Resonator Structure	54
New Opportunity: Machine Learning for Polymer Materials Design and Discovery	54
A Theoretical Evaluation of Possible N2 Reduction Mechanism on Mo2B2	53
Comparative Study on the Performance of Different Lead‐Based and Lead‐Free Perovskite Solar Cells	46
SOD‐YOLO: A Small Target Defect Detection Algorithm for Wind Turbine Blades Based on Improved YOLOv5	45
High‐Resolution Agent‐Based Modeling of COVID‐19 Spreading in a Small Town	43
Inorganic Lead‐Free Cs2AuBiCl6 Perovskite Absorber and Cu2O Hole Transport Material Based Single‐Junction Solar Cells with 22.18% Power Conversion Efficiency	43
Transition Path Sampling as Markov Chain Monte Carlo of Trajectories: Recent Algorithms, Software, Applications, and Future Outlook	41
Optimization of Metamaterial‐Based Solar Energy Absorber for Enhancing Solar Thermal Energy Conversion Using Artificial Intelligence	40
Investigation of Defects in Cs2SnI6‐Based Double Perovskite Solar Cells Via SCAPS‐1D	38
Phosgene Gas Sensing of Ti2CT2 (T = F−, O−, OH−) MXenes	35
Parameter Conjugate Gradient with Secant Equation Based Elman Neural Network and its Convergence Analysis	35
Molecular Dynamics Simulations of Molten Magnesium Chloride Using Machine‐Learning‐Based Deep Potential	31
Double Atom Catalysts: Heteronuclear Transition Metal Dimer Anchored on Nitrogen‐Doped Graphene as Superior Electrocatalyst for Nitrogen Reduction Reaction	31
Deep‐Learned Broadband Encoding Stochastic Filters for Computational Spectroscopic Instruments	31
Polarization Multiplexing Hologram Realized by Anisotropic Digital Metasurface	29
The Transient Response of Organic Electrochemical Transistors	29
Copper Dimer Anchored in g‐CN Monolayer as an Efficient Electrocatalyst for CO2 Reduction Reaction: A Computational Study	28
Improving the Performance of Lead‐Free FASnI3‐Based Perovskite Solar Cell with Nb2O5 as an Electron Transport Layer	28
Carbon‐Coordinated Single Cr Site for Efficient Electrocatalytic N2 Fixation	27
Modeling Hydrogen and Oxygen Evolution Reactions on Single Atom Catalysts with Density Functional Theory: Role of the Functional	27
Monolithic‐Integrated Multiplexed Devices Based on Metasurface‐Driven Guided Waves	26

A Numerical Procedure to Evaluate Memory Effects in Non‐Equilibrium Coarse‐Grained Models	25
Adsorption of SF6 Decomposed Species on Ti3C2O2 and Ti3C2F2 with Point Defects by DFT Study	24
Hierarchical Multiresolution Design of Bioinspired Structural Composites Using Progressive Reinforcement Learning	24
Computational Study on Sensing Properties of Pd‐Decorated Phosphorene for Detecting Acetone, Ethanol, Methanol, and Toluene—A Density Functional Theory Investigation	23
The Signature Features of COVID‐19 Pandemic in a Hybrid Mathematical Model—Implications for Optimal Work–School Lockdown Policy	22
Dirac Fermions in Half‐Metallic Ferromagnetic Mixed Cr1−xMxPSe3 Monolayers	22
Inverse Design of Nanoparticles Using Multi‐Target Machine Learning	21
The Effects of Airfoil Thickness on Dynamic Stall Characteristics of High‐Solidity Vertical Axis Wind Turbines	21
Efficient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy	20
A Comprehensive Analysis of Eco‐Friendly Cs2SnI6 Based Tin Halide Perovskite Solar Cell through Device Modeling	20
Theoretical Evidence of the Singlet Predominance in the Intramolecular Energy Transfer in Ruhemann's Purple Tb(III) Complexes	19
Strain Engineering of Energy Storage Performance in Relaxor Ferroelectric Thin Film Capacitors	19
Predicting Vibrational Spectroscopy for Flexible Molecules and Molecules with Non‐Idle Environments	19
Machine Learning Assisted Prediction of Cathode Materials for Zn‐Ion Batteries	19
PyCCE: A Python Package for Cluster Correlation Expansion Simulations of Spin Qubit Dynamics	19
Strong Interaction between Cyclo[18]Carbon and Graphene	19
dynasor—A Tool for Extracting Dynamical Structure Factors and Current Correlation Functions from Molecular Dynamics Simulations	18
Computational Pourbaix Diagrams for MXenes: A Key Ingredient toward Proper Theoretical Electrocatalytic Studies	18
Device Design of Doping‐Controlled Homojunction Perovskite Solar Cells Omitting HTL and Exceeding 25% Efficiency	17
Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo	17
The Systematic Study on the Stability and Superconductivity of Y‐Mg‐H Compounds under High Pressure	17
Exploring the Regulatory Function of the N‐terminal Domain of SARS‐CoV‐2 Spike Protein through Molecular Dynamics Simulation	17
Parameter Estimation of Fuel Cell Using Chaotic Mayflies Optimization Algorithm	17
High‐Performance Spin Filters and Spin Field Effect Transistors Based on Bilayer VSe2	17
Terahertz Transmission‐Type Metasurface for the Linear and Circular Polarization Wavefront Manipulation	16
Polaron in TiO2 from First‐Principles: A Review	16
Synthesizable Double Perovskite Oxide Search via Machine Learning and High‐Throughput Computational Screening	16
Enhanced Sampling Path Integral Methods Using Neural Network Potential Energy Surfaces with Application to Diffusion in Hydrogen Hydrates	16
Research on Fractal Model of Load Distribution and Axial Stiffness of Planetary Roller Screw Mechanism Considering Surface Roughness and Friction Factor	16
An Optimal Control of Integrated Hybrid Power System with FACTS Devices Using Student Psychology‐Based Optimization Algorithm	16
Ultrathin and Ultra‐Broadband Terahertz Single‐Layer Metasurface Based on Double‐Arrow‐Shaped Resonator Structure for Full‐Space Wavefront Manipulation	16
Adaptive Output Feedback Control for Uncertain Nonlinear Systems with Unknown Modeling Errors	16
Multiple Orbital Angular Momentum Beams with High‐Purity of Transmission‐Coding Metasurface	15
Bilayer Tellurene: A Potential p‐Type Channel Material for Sub‐10 nm Transistors	15
Identifying the Bottleneck for Heat Transport in Metal–Organic Frameworks	15
Solution to Multiscale and Multiphysics Problems: A Phase‐Field Study of Fully Coupled Thermal‐Solute‐Convection Dendrite Growth	14
BAR‐Based Multi‐Dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscapes: Varying the QM Region	14
Absolute Volume Deformation Potentials of Inorganic ABX3 Halide Perovskites: The Chemical Trends	14
A Combined State of Charge Estimation Method for Lithium‐Ion Batteries Using Cubature Kalman Filter and Least Square with Gradient Correction	14
A First‐Principles Study on ABBr3 (A = Cs, Rb, K, Na; B = Ge, Sn) Halide Perovskites for Photovoltaic Applications	14
Reliability Analysis Based on Mixture of Lindley Distributions with Artificial Neural Network	14
Adaptive Backstepping Sliding Mode Tracking Control For Autonomous Underwater Vehicles With Input Quantization	14
Predicting the Effects of Waning Vaccine Immunity Against COVID‐19 through High‐Resolution Agent‐Based Modeling	14
Modeling Time‐Resolved Kinetics in Solids Induced by Extreme Electronic Excitation	14
An Intelligent Tunicate Swarm Algorithm Based MPPT Control Strategy for Multiple Configurations of PV Systems Under Partial Shading Conditions	14
Theoretical Investigation of CsBX3 (B = Pb, Sn; X = I, Br, Cl) Using Tran–Blaha Modified Becke–Johnson Approximation for Flexible Photoresponsive Memristors	13
TCO‐Based Active Dielectric Metasurfaces Design by Conditional Generative Adversarial Networks	13
Thermodynamic Relations at the Coupling Boundary in Adaptive Resolution Simulations for Open Systems	13
Electric Load Forecasting based on Wavelet Transform and Random Forest	13
Tunable Positive/Negative Young's Modulus in Graphene‐Based Metamaterials	13

Designing the Safe Reopening of US Towns Through High‐Resolution Agent‐Based Modeling	13
Localized Modes in Nonlinear Fractional Systems with Deep Lattices	13
Controlling Chemical Waves by Transforming Transient Mass Transfer	12
Numerical Study on the Effect of Dual Electron Transport Layer in Improving the Performance of Perovskite–Perovskite Tandem Solar Cells	12
Electronic Structure of (Organic‐)Inorganic Metal Halide Perovskites: The Dilemma of Choosing the Right Functional	12
Computational Modeling for Intelligent Surface Plasmon Resonance Sensor Design and Experimental Schemes for Real‐Time Plasmonic Biosensing: A Review	12
Machine Learning Enabled Quickly Predicting of Detonation Properties of N‐Containing Molecules for Discovering New Energetic Materials	12
Correlating the Nonlinear Roughening and Optical Properties of Anatase Thin Films—A Fractal Geometric Approach	12
Energy Level Diagram of 3d2 Configuration in Tetrahedral Crystal Field and Its Applications to Cr4 + /Mn5 + ‐Doped Luminescent Materials	12
Programmable Bidirectional Mechanical Metamaterial with Tunable Stiffness and Frictional Energy Dissipation	12
Intrinsic Valley Polarization in Computationally Discovered Two‐Dimensional Ferrovalley Materials: LaI2and PrI2Monolayers	12
Electronic Structure, Bonding, and Stability of Boron Subphthalocyanine Halides and Pseudohalides	12
Object‐Oriented Lumped‐Parameter Modeling of the Cardiovascular System for Physiological and Pathophysiological Conditions	12
From Micromagnetic to In Silico Modeling of Magnetic Nanodisks for Hyperthermia Applications	12
Molecular Dynamics Simulation of Nanomachining Mechanism between Monocrystalline and Polycrystalline Silicon Carbide	12
Resistance Theory of General 2 × n Resistor Networks	11
An Analytical Model for Sb2Se3 Thin‐Film Solar Cells by Considering Current‐Voltage Distortion	11
Inverse Design of Diffractive Relativistic Meta‐Sails via Multi‐Objective Optimization	11
Deep Transfer Learning: A Fast and Accurate Tool to Predict the Energy Levels of Donor Molecules for Organic Photovoltaics	11
A New Porous Metallic Carbon Allotrope with Interlocking Pentagons for Sodium‐Ion Battery Anode Material	11
Robust Effective‐Medium Characteristics of Bianisotropic Reflective Metasurfaces based on Field‐Circuit Combined Analysis	11
Ultrafast Ferroelectric Domain Switching Induced by Nano‐Second Strain‐Pulse	11
Machine Learning Accelerates Molten Salt Simulations: Thermal Conductivity of MgCl2‐NaCl Eutectic	11
Molecular Modeling of Ionic Liquids: Force‐Field Validation and Thermodynamic Perspective from Large‐Scale Fast‐Growth Solvation Free Energy Calculations	11
Tunable Electronic Properties of Novel 2D Janus MSiGeN4 (M = Ti, Zr, Hf) Monolayers by Strain and External Electric Field	11
Designing Ultrafast Cooling Rate for Room Temperature Electrocaloric Effects by Phase‐Field Simulations	11
Benchmarking the Computational Costs and Quality of Vibrational Spectra from Ab Initio Simulations	10
Macro–Microstatic Stiffness Prediction Model of Metal Rubber	10
Membrane Fouling: Microscopic Insights into the Effects of Surface Chemistry and Roughness	10
Preventing Electrolyte Decomposition on a Ca Metal Electrode Interface Using an Artificial Solid‐Electrolyte Interphase	10
Challenges and Opportunities in Simulations and Computer Experiments in Industrial Statistics: An Industry 4.0 Perspective	10
Visible to Near‐Infrared Photodiodes with Advanced Radiation Resistance	10
A New Stable, Explicit, Third‐Order Method for Diffusion‐Type Problems	10
Paying Comprehensive Attention to the ESPT Mechanism and Luminescent Property of Salicylic Acid and Its Derivatives in Various Microenvironments	10
A Security Games Inspired Approach for Distributed Control Of Pandemic Spread	10
Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped Bn Clusters by Diatomic Deposition: Temperature Controlled H2 Release	10
Accelerated Discovery of CH4 Uptake Capacity Metal–Organic Frameworks Using Bayesian Optimization	10
Multiple Heterojunction System of Boron Nitride‐Graphene/Black Phosphorene as Highly Efficient Solar Cell	10
Reconfigurable Surfaces Using Fringing Electric Fields from Nanostructured Electrodes in Nematic Liquid Crystals	9
Boron‐Rich Boron Nitride Nanotubes as Highly Selective Adsorbents for Selected Diatomic Air Pollutants: A DFT Study	9
Thin‐Film Solar Cells by Silicon‐Based Nano‐Pyramid Arrays	9
Boosting the Efficiency of CZTS/Si Tandem Solar Cells Using In2O3 Layer in CZTS Top Cell	9
A Halide‐Based Perovskite CsGeX3 (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications	9
Flexoelectric Poling of Functionally Graded Ferroelectric Materials	9
The Influence of Photo‐Induced Space Charge and Energetic Disorder on the Indoor and Outdoor Performance of Organic Solar Cells	9
Differential Hydration of Ice‐Binding Surface of Globular and Hyperactive Antifreeze Proteins	9
Carrier Scattering Mechanisms: Identification via the Scaling Properties of the Boltzmann Transport Equation	9
Understanding Robustness of Magnetically Driven Helical Propulsion in Viscous Fluids Using Sensitivity Analysis	9
London Dispersion‐Corrected Density Functionals Applied to van der Waals Stacked Layered Materials: Validation of Structure, Energy, and Electronic Properties	9
High‐Efficiency Non‐Toxic 2‐Terminal and 4‐Terminal Perovskite‐Transition Metal Dichalcogenide Tandem Solar Cells	9
Understanding the Intra‐Molecular Proton Transfer of Octahydrotriborate and Exploring the Dehydrogenation Pathways of NH4B3H8 by DFT Calculations	9
Estimation of State of Charge and State of Health of Lithium‐Ion Batteries Based on a New Adaptive Nonlinear Observer	9
Simulation on Effects of Injection Parameters on CO2 Enhanced Gas Recovery in a Heterogeneous Natural Gas Reservoir	9
How the Copper Dopant Alters the Geometric and Photoelectronic Properties of the Lead‐Free Cs2AgSbCl6 Double Perovskite	9
Deep‐Learning‐Based Microscopic Imagery Classification, Segmentation, and Detection for the Identification of 2D Semiconductors	8
Probing the Stochastic Dynamics of Coronaviruses: Machine Learning Assisted Deep Computational Insights with Exploitable Dimensions	8
A New Multi‐Phase Field Model for the Electrochemical Corrosion of Aluminum Alloys	8
Probing the Effect of Acceptor Moiety Engineering in Carbazole‐Based Hole‐Transporting Materials for Efficient Perovskite Solar Cells	8
A Deep‐Learning Approach to the Dynamics of Landau–Zenner Transitions	8
Imbalanced Learning with Oversampling based on Classification Contribution Degree	8
Size‐Distribution Control of Exfoliated Nanosheets Assisted by Machine Learning: Small‐Data‐Driven Materials Science Using Sparse Modeling	8
Design of Planar Reconfigurable, Tunable, and Wide Angle Resonant Absorbers for Applications in the IR Spectrum	8
Generative Adversarial Networks‐Based Synthetic Microstructures for Data‐Driven Materials Design	8
First‐Principles Study of 3d Transition Metal Atoms Doped Ni13 Cluster as Efficient Electrocatalyst for Nitrogen Reduction Reaction	8
Data‐Driven Investigation of the Synthesizability and Bandgap of Double Perovskite Halides	8
Temporal Analysis of Photo‐Thermally Induced Reconfigurability in a 1D Gold Grating Filled with a Phase Change Material	8
Estimation of Lithium‐Ion Battery State of Charge for Electric Vehicles Using an Adaptive Joint Algorithm	8
Adsorption of Water Molecules on Pristine and Defective NiPX3 (X: S, Se) Monolayers	8
Accurate Prediction of Microstructure of Composites using Machine Learning	8
Theory of Truncation Resonances in Continuum Rod‐Based Phononic Crystals with Generally Asymmetric Unit Cells	8
XERUS: An Open‐Source Tool for Quick XRD Phase Identification and Refinement Automation	8
A Hybrid SARIMA‐LSTM Model for Air Temperature Forecasting	8
Magnetic Driven Double Curved Conical Microhelical Robot	8
When Do We Need Massive Computations to Perform Detailed COVID‐19 Simulations?	8
Photonic Band Gap Material Topological Design at Specified Target Frequency	8
A Precisely‐Controlled Multichannel Phononic Crystal Resonant Cavity	8
Comprehensive Quantum Chemical Characterization of the Astrochemically Relevant HCnH Chain Family: An Attempt to Aid Astronomical Observations	8
Toward Structural Learning and Enhanced YOLOv4 Network for Object Detection in Optical Remote Sensing Images	8
Analysis of Si Back‐Contact for Chalcogenide Perovskite Solar Cells Based on BaZrS3 Using SCAPS‐1D	7
Understanding the Origin of the Particularly Small and Anisotropic Thermal Expansion of MOF‐74	7

Coupled Ionic–Electronic Charge Transport in Organic Neuromorphic Devices	7
Vibrational Spectra of the OH Radical in Water: Ab Initio Molecular Dynamics Simulations and Quantum Chemical Calculations Using Hybrid Functionals	7
Exact Mobility Edges in 1D Mosaic Lattices Inlaid with Slowly Varying Potentials	7
Coding‐Feeding Metasurface for Diffusion and Dual‐Band Emission	7
Layer‐Controlled Low‐Power Tunneling Transistors Based on SnS Homojunction	7
Sustainable Thermoelectric Materials Predicted by Machine Learning	7
Combining Both Acceptorless Dehydrogenation and Borrowing Hydrogen Mechanisms in One System as Described by DFT Calculations	7
Device Simulation of Ag2SrSnS4 and Ag2SrSnSe4 Based Thin‐Film Solar Cells from Scratch	7
Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)	7
Nonequilibrium Induced by Reservoirs: Physico‐Mathematical Models and Numerical Tests	7
Heterophase Interface Dominated Deformation and Mechanical Properties in Al‐Cu‐Li Alloys	7
Optimization of Substrate Layer Material and Its Mechanical Properties for Piezoelectric Cantilever Energy Harvesting System	7
COVID‐19 Modeling: High‐Resolution Agent‐Based Modeling of COVID‐19 Spreading in a Small Town (Adv. Theory Simul. 3/2021)	7
Time‐Dependent Density Functional Theory of Narrow Band Gap Semiconductors Using a Screened Range‐Separated Hybrid Functional	7
Universal Transparent Artificial Neural Network‐Based Fault Section Diagnosis Models for Power Systems	7
Linking Hydraulic Properties to Hemolytic Performance of Rotodynamic Blood Pumps	7
Ensemble Machine‐Learning‐Based Analysis for In Situ Electron Diffraction	7
Efficient Sensing of Selected Amino Acids as Biomarker by Green Phosphorene Monolayers: Smart Diagnosis of Viruses	7
Optimal Design and Performance Analysis of Thermoelectric Power Generation Device Based on Multi‐Objective Genetic Algorithm	7
Predicting and Rationalizing the Soret Coefficient of Binary Lennard‐Jones Mixtures in the Liquid State	7
Procedures and Guidelines for Inputting and Output Smoothening of Kinetic Monte Carlo Distributions	7
Identifying an Alternative Hydride Transfer Pathway for CO2 Reduction on CdTe(111) and CuInS2(112) Surfaces	7
Stable Metallicity of Low Dimentional WCrC Derivatives: A First‐Principles Study	7
Innovation Quinary and n‐Value toward Fuzzy Logic QCA Cell Design	7
Predicting the Heat of Hydride Formation by Graph Neural Network ‐ Exploring the Structure–Property Relation for Metal Hydrides	7
Metal‐Decorated Crown Ether‐Embedded Graphene Nanomeshes for Enhanced Molecular Adsorption	7
Design and Simulation of Innovative QCA Quaternary Logic Gates	7
Hourly Work of 3D Microstructural Visualization of Dual Phase Steels by SliceGAN	7
Free H‐Bonding Interaction Sites in Rigid‐Chain Polymers and Their Filling Approach: A Molecular Dynamics Simulation Study	7
Judd–Ofelt Parametrization from the Emission Spectrum of Pr3+ Doped Materials: Theory, Application Software, and Demonstration on Pr3+ Doped YF3 and LaF3	6
Optical and Thermoelectric Behavior of Phagraphene with Site‐Specific B‐N Co‐Doping	6
Easy‐to‐Implement Ultra‐Thin, Wide‐Band, and Multi‐Functional Polarization Converter for K and Ka Band Applications	6
Design of a Stable Heusler Alloy with Switchable Metal‐to‐Half‐Metal Transition at Finite Temperature	6
Surface Wrinkling versus Global Buckling Instabilities in Thin Film‐Substrate Systems under Biaxial Loading: Direct 3D Numerical Simulations	6
Toward an Improved Understanding for Design of Material Extrusion Additive Manufacturing Process‐Based 3D Printers—a Computational Study	6
Modeling and Characterization of the Passive Bending Stiffness of Nanoparticle‐Coated Sperm Cells using Magnetic Excitation	6
Bandgap Engineering of Cesium Lead Halide Perovskite CsPbBr3 through Cu Doping	6
Real‐Time and Image‐Based AQI Estimation Based on Deep Learning	6
Efficient 2T CsKPb(IBr)3—Tin Incorporated Narrow Bandgap Perovskite Tandem Solar Cells: A Numerical Study with Current Matching Conditions	6
Simulation of NOx and COx Gas Sensor based on Pristine Armchair Stanene Nanoribbon	6
Beyond Tolerance Factor: Using Deep Learning for Prediction Formability of ABX3 Perovskite Structures	6
The Compressive Strength Prediction for FRP‐Confined Concrete in Circular Columns by Applying the Normalized AlexNet‐ELM and the Advanced Red Fox Optimization Algorithm	6
Quantum Analog Annealing of Gain‐Dissipative Ising Machine Driven by Colored Gaussian Noise	6
Theoretical Prediction of Spinel Na2InxSc0.666−xCl4 and Rock‐Salt Na3In1−xScx	6
Topological Quantum Cathode Materials for Fast Charging Li‐Ion Battery Identified by Machine Learning and First Principles Calculation	6
A Decreasing Scaling Transition Scheme from Adam to SGD	6
Evacuation Simulation of a Passenger Ship Fire Based on a Modified Cellular Automaton	6
Energy Yield Modeling for Optimization and Analysis of Perovskite‐Silicon Tandem Solar Cells Under Realistic Outdoor Conditions	6
Modeling Sorption and Diffusion of Alkanes, Alkenes, and their Mixtures in Silicalite: From MD and GCMC Molecular Simulations to Artificial Neural Networks	6
Hierarchical Nanomaterials by Selective Deposition of Noble Metal Nanoparticles: Insight into Control and Growth Processes	6
Predicting Sulfur‐Rich Oxysulfide Perovskites for Water‐Splitting Applications Using Machine Learning	6
Nematic Ordering of Anisotropic Nanoparticles in Block Copolymers	6
Global‐Oriented Strategy for Searching Ultrastrength Martensitic Stainless Steels	6
Structural, Topological, and Superconducting Properties of Two‐Dimensional Tellurium Allotropes from Ab Initio Predictions	6
Classification and Inverse Design of Metasurface Absorber in Visible Band	6
Density Functional Theory‐Based Calculations for 2D Hexagonal Lanthanide Metals	6
Theoretical Study on Understanding the Effects of Core Structure and Energy Level Tuning on Efficiency of Nonfullerene Acceptors in Organic Solar Cells	6
Magnetic Response of Magnetoactive Elastomers with Allowance for Slippage at the Particle‐Matrix Interfaces	6
Structural Evolution and Electronic Properties of Intermediate Sized Tin(n=33--60) Clusters	6
Quasi‐Oppositional Whale Optimization Optimized Load Frequency Stabilization of Hybrid Power Systems Integrated with Electric Vehicle	6
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	6
Analytical Model of the Piezoresistive Behavior of Highly Compressible Sensors Made of Microporous Nanocomposites	5
Parametric Analysis of Variable Stator Vane System in Gas Turbines Based on Cosimulation of its Refined Model and System Dynamic Performance Model	5
Predicting and Designing Thermally Activated Delayed Fluorescence Molecules with Balanced ΔEST and Transition Dipole Moment	5
Deep Mining of Subtle Differences in Cell Morphology via Deep Learning	5
Artificial Intelligence Guided Studies of van der Waals Magnets	5
The Role of Cobalt Clusters (Con, n = 1–5) Supported on Defective γ–Graphyne for Efficient Hydrogen Adsorption: A First Principles Study	5
Theoretical Prediction and Thermal Transport Properties of Novel Monolayer TlPt2Se3	5
Solar Thermal Absorber Using Fe2O3‐SnSe2‐Ti‐Layered Structure Based on Graphene Material	5
Density Functional Theory for Polymer Phase Separations Induced by Coupling of Chemical Reaction and Elastic Stress	5
Superior p‐Type Surface Doping of Cubic Boron Nitride via MoO3 Adsorption	5
Air Quality Index Prediction Based on an Adaptive Dynamic Particle Swarm Optimized Bidirectional Gated Recurrent Neural Network–China Region	5
Multilevel Fully Integrated Electromechanical Property Modulation of Functionally Graded Graphene‐Reinforced Piezoelectric Actuators: Coupled Effect of Poling Orientation	5
Tuning Catalytic Performance of C2N/GaN Heterostructure for Hydrogen Evolution Reaction by Doping	5
	5
Four‐Channel Kaleidoscopic Metasurfaces Enabled by a Single‐Layered Single‐Cell Quad‐Band Meta‐Atom	5
Self‐Organized Stick Insect‐Like Locomotion under Decentralized Adaptive Neural Control: From Biological Investigation to Robot Simulation	5
Modeling of n‐Alkanes on Calcite/Dolomite by Molecular Dynamics Simulations and First‐Principles Calculations	5
Spin‐Dependent Electronic Structure and Magnetic Properties of 2D JANUS Mn2CFCl/CuBiP2Se6 Van Der Waals Multiferroic Heterostructures	5
Feature Space of XRD Patterns Constructed by an Autoencoder	5
A One‐Stage Deep Learning Model for Industrial Defect Detection	5
Phase‐Field Simulations of the Morphology Formation in Evaporating Crystalline Multicomponent Films	5
Investigation of CdSe and ZnSe as Potential Back Surface Field Layers for CdTe‐Based Solar Cells: A Study from First Principles Calculations	5
Comparison of Adsorption Conformation of Comb‐Shaped Polycarboxylate on Tricalcium Aluminate (100) and Ettringite (100) Surfaces: A Molecular Dynamics Study	5
Improving the Recombination Losses by the Inclusion of Bi‐HTM (CuO/Silicon) Layers for Formamidinium Tin‐Based Perovskite Solar Cells	5
Topology Optimization of Phononic Dirac‐Like Cones and Topological Insulators with On‐Demand Operation Frequencies	5
The Potential of Phosphorus Nitride Monolayer for Li–S Battery from the Anchoring and Diffusing Perspective: A First‐Principles Study	5
Inelastic Tunnel Transport and Nanoscale Junction Thermoelectricity with Varying Electrode Topology	5
Kinetic Properties of Oxygen Evolution Reaction Catalysis in Hematite	5
Investigation of All Inorganic Lead‐Free Perovskite CsSnI3/Silicon Heterojunction Solar Cell Using SCAPS‐1D	5
Design of a Split Ring Resonator Integrated with On‐Chip Terahertz Waveguides for Colon Cancer Detection	5
Phase Engineering Chirped Super Rogue Waves in a Nonlinear Transmission Network with Dispersive Elements	5
Tuning of the Electronic and Optical Properties of Monolayer GaSe Via Strain	5
Optimizing the Shape and Chemical Ordering of Nanoalloys with Specialized Walkers	5
Model‐Based Investigation of Trap‐Assisted Recombination in Photoelectrodes for Water Splitting	4