Advanced Theory and Simulations

(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 2020-05-01 to 2024-05-01.)
A Theoretical Framework for Ratiometric Single Ion Luminescent Thermometers—Thermodynamic and Kinetic Guidelines for Optimized Performance178
Martini 3 Coarse‐Grained Force Field: Small Molecules73
Enhanced Hardness in High‐Entropy Carbides through Atomic Randomness70
Ultra‐Wideband, Polarization‐Independent, Wide‐Angle Multilayer Swastika‐Shaped Metamaterial Solar Energy Absorber with Absorption Prediction using Machine Learning55
Gold Nanorod Assisted Enhanced Plasmonic Detection Scheme of COVID‐19 SARS‐CoV‐2 Spike Protein54
Quad‐Band Transmissive Metasurface with Linear to Dual‐Circular Polarization Conversion Simultaneously51
New Opportunity: Machine Learning for Polymer Materials Design and Discovery49
A Theoretical Evaluation of Possible N2 Reduction Mechanism on Mo2B249
Understanding the Light‐Intensity Dependence of the Short‐Circuit Current of Organic Solar Cells46
Temperature‐Tunable Terahertz Perfect Absorber Based on All‐Dielectric Strontium Titanate (STO) Resonator Structure44
Comparative Study on the Performance of Different Lead‐Based and Lead‐Free Perovskite Solar Cells41
High‐Resolution Agent‐Based Modeling of COVID‐19 Spreading in a Small Town41
Transition Path Sampling as Markov Chain Monte Carlo of Trajectories: Recent Algorithms, Software, Applications, and Future Outlook35
Optimization of Metamaterial‐Based Solar Energy Absorber for Enhancing Solar Thermal Energy Conversion Using Artificial Intelligence35
Inorganic Lead‐Free Cs2AuBiCl6 Perovskite Absorber and Cu2O Hole Transport Material Based Single‐Junction Solar Cells with 22.18% Power Conversion Efficiency34
Parameter Conjugate Gradient with Secant Equation Based Elman Neural Network and its Convergence Analysis33
SOD‐YOLO: A Small Target Defect Detection Algorithm for Wind Turbine Blades Based on Improved YOLOv533
Phosgene Gas Sensing of Ti2CT2 (T = F, O, OH) MXenes31
Investigation of Defects in Cs2SnI6‐Based Double Perovskite Solar Cells Via SCAPS‐1D29
Deep‐Learned Broadband Encoding Stochastic Filters for Computational Spectroscopic Instruments28
Theoretical Study of Interfacial and Electronic Properties of Transition Metal Dichalcogenides and Organic Molecules Based van der Waals Heterostructures27
Carbon‐Coordinated Single Cr Site for Efficient Electrocatalytic N2 Fixation26
Dynamic Assembly of Active Colloids: Theory and Simulation26
Double Atom Catalysts: Heteronuclear Transition Metal Dimer Anchored on Nitrogen‐Doped Graphene as Superior Electrocatalyst for Nitrogen Reduction Reaction26
Copper Dimer Anchored in g‐CN Monolayer as an Efficient Electrocatalyst for CO2 Reduction Reaction: A Computational Study25
Over 20% Efficient and Stable Non‐Fullerene‐Based Ternary Bulk‐Heterojunction Organic Solar Cell with WS2 Hole‐Transport Layer and Graded Refractive Index Antireflection Coating24
Molecular Dynamics Simulations of Molten Magnesium Chloride Using Machine‐Learning‐Based Deep Potential24
A Numerical Procedure to Evaluate Memory Effects in Non‐Equilibrium Coarse‐Grained Models24
Polarization Multiplexing Hologram Realized by Anisotropic Digital Metasurface24
Monolithic‐Integrated Multiplexed Devices Based on Metasurface‐Driven Guided Waves23
Finite‐Element‐Based Deep‐Learning Model for Deformation Behavior of Digital Materials23
The Transient Response of Organic Electrochemical Transistors22
Building Confidence in Simulation: Applications of EasyVVUQ22
Data‐Driven Fast Clustering of Second‐Life Lithium‐Ion Battery: Mechanism and Algorithm22
The Signature Features of COVID‐19 Pandemic in a Hybrid Mathematical Model—Implications for Optimal Work–School Lockdown Policy21
Terahertz Angle‐Multiplexed Metasurface for Multi‐Dimensional Multiplexing of Spatial and Frequency Domains20
Dirac Fermions in Half‐Metallic Ferromagnetic Mixed Cr1−xMxPSe3 Monolayers20
Hierarchical Multiresolution Design of Bioinspired Structural Composites Using Progressive Reinforcement Learning20
Flickering Polarons Extending over Ten Nanometres Mediate Charge Transport in High‐Mobility Organic Crystals20
Predicting Vibrational Spectroscopy for Flexible Molecules and Molecules with Non‐Idle Environments19
All‐Inorganic CsPbIxBr3−x Perovskite Solar Cells: Crystal Anisotropy Effect19
Modeling Hydrogen and Oxygen Evolution Reactions on Single Atom Catalysts with Density Functional Theory: Role of the Functional19
Theoretical Evidence of the Singlet Predominance in the Intramolecular Energy Transfer in Ruhemann's Purple Tb(III) Complexes18
Inverse Design of Nanoparticles Using Multi‐Target Machine Learning18
Investigation of Plasmonic Detection of Human Respiratory Virus18
Fatigue Life Prediction of GLARE Composites Using Regression Tree Ensemble‐Based Machine Learning Model18
Probing the Effective Young's Modulus of ‘Magic Angle’ Inspired Multi‐Functional Twisted Nano‐Heterostructures17
High‐Performance Spin Filters and Spin Field Effect Transistors Based on Bilayer VSe217
Adsorption of SF6 Decomposed Species on Ti3C2O2 and Ti3C2F2 with Point Defects by DFT Study17
The Effects of Airfoil Thickness on Dynamic Stall Characteristics of High‐Solidity Vertical Axis Wind Turbines17
Device Design of Doping‐Controlled Homojunction Perovskite Solar Cells Omitting HTL and Exceeding 25% Efficiency17
Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo16
Parameter Estimation of Fuel Cell Using Chaotic Mayflies Optimization Algorithm16
Strong Interaction between Cyclo[18]Carbon and Graphene16
dynasor—A Tool for Extracting Dynamical Structure Factors and Current Correlation Functions from Molecular Dynamics Simulations16
Computational Pourbaix Diagrams for MXenes: A Key Ingredient toward Proper Theoretical Electrocatalytic Studies16
Exploring the Possibility of β‐Phase Arsenic‐Phosphorus Polymorph Monolayer as Anode Materials for Sodium‐Ion Batteries15
PyCCE: A Python Package for Cluster Correlation Expansion Simulations of Spin Qubit Dynamics15
Exploring the Regulatory Function of the N‐terminal Domain of SARS‐CoV‐2 Spike Protein through Molecular Dynamics Simulation15
Identifying the Bottleneck for Heat Transport in Metal–Organic Frameworks15
Computational Study on Sensing Properties of Pd‐Decorated Phosphorene for Detecting Acetone, Ethanol, Methanol, and Toluene—A Density Functional Theory Investigation15
Terahertz Transmission‐Type Metasurface for the Linear and Circular Polarization Wavefront Manipulation15
Improving the Performance of Lead‐Free FASnI3‐Based Perovskite Solar Cell with Nb2O5 as an Electron Transport Layer15
Reliability Analysis Based on Mixture of Lindley Distributions with Artificial Neural Network14
Efficient Syntheses of 2D Materials from Soft Layered Composites Guided by Yield Prediction Model: Potential of Experiment‐Oriented Materials Informatics14
Bilayer Tellurene: A Potential p‐Type Channel Material for Sub‐10 nm Transistors14
Multifunctional Geometric Metasurfaces Based on Tri‐Spectral Meta‐Atoms with Completely Independent Phase Modulations at Three Wavelengths14
The Systematic Study on the Stability and Superconductivity of Y‐Mg‐H Compounds under High Pressure14
Strain Engineering of Energy Storage Performance in Relaxor Ferroelectric Thin Film Capacitors14
Synthesizable Double Perovskite Oxide Search via Machine Learning and High‐Throughput Computational Screening14
BAR‐Based Multi‐Dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscapes: Varying the QM Region14
Efficient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy14
A Combined State of Charge Estimation Method for Lithium‐Ion Batteries Using Cubature Kalman Filter and Least Square with Gradient Correction14
Solution to Multiscale and Multiphysics Problems: A Phase‐Field Study of Fully Coupled Thermal‐Solute‐Convection Dendrite Growth13
Multiple Orbital Angular Momentum Beams with High‐Purity of Transmission‐Coding Metasurface13
Enhanced Sampling Path Integral Methods Using Neural Network Potential Energy Surfaces with Application to Diffusion in Hydrogen Hydrates13
Machine‐Learning Clustering Technique Applied to Powder X‐Ray Diffraction Patterns to Distinguish Compositions of ThMn12‐Type Alloys13
Ultrathin and Ultra‐Broadband Terahertz Single‐Layer Metasurface Based on Double‐Arrow‐Shaped Resonator Structure for Full‐Space Wavefront Manipulation13
Absolute Volume Deformation Potentials of Inorganic ABX3 Halide Perovskites: The Chemical Trends12
Theoretical Investigation of CsBX3 (B = Pb, Sn; X = I, Br, Cl) Using Tran–Blaha Modified Becke–Johnson Approximation for Flexible Photoresponsive Memristors12
Object‐Oriented Lumped‐Parameter Modeling of the Cardiovascular System for Physiological and Pathophysiological Conditions12
An Intelligent Tunicate Swarm Algorithm Based MPPT Control Strategy for Multiple Configurations of PV Systems Under Partial Shading Conditions12
Predicting the Effects of Waning Vaccine Immunity Against COVID‐19 through High‐Resolution Agent‐Based Modeling12
Adaptive Evolution of Peptide Inhibitors for Mutating SARS‐CoV‐212
Density Functional Theory Calculation of Zn and N Codoped Graphene for Oxygen Reduction and Evolution Reactions12
High Throughput Screening of Millions of van der Waals Heterostructures for Superlubricant Applications12
Machine Learning Assisted Prediction of Cathode Materials for Zn‐Ion Batteries12
Controlling Chemical Waves by Transforming Transient Mass Transfer12
Polaron in TiO2 from First‐Principles: A Review12
Research on Fractal Model of Load Distribution and Axial Stiffness of Planetary Roller Screw Mechanism Considering Surface Roughness and Friction Factor12
A Comprehensive Analysis of Eco‐Friendly Cs2SnI6 Based Tin Halide Perovskite Solar Cell through Device Modeling12
Accelerated Modeling of Lithium Diffusion in Solid State Electrolytes using Artificial Neural Networks11
An Optimal Control of Integrated Hybrid Power System with FACTS Devices Using Student Psychology‐Based Optimization Algorithm11
Critical Layer Thickness Analysis of Vertically Stacked Hyperbolic Metamaterials for Effective Negative Refraction Generation11
Theoretical Progress on the Relationship between the Structures and Properties of Perovskite Solar Cells11
From Micromagnetic to In Silico Modeling of Magnetic Nanodisks for Hyperthermia Applications11
Polar Morphologies from First Principles: PbTiO3 Films on SrTiO3 Substrates and the p(2×Λ) Surface Reconstruction11
Multi‐Band Tunable Chiral Metamaterial for Asymmetric Transmission and Absorption of Linearly Polarized Electromagnetic Waves11
Understanding the Dehydrogenation Pathways of Ammonium Octahydrotriborate (NH4B3H8) by Molecular Dynamics Simulations with the Reactive Force Field (ReaxFF)11
Modeling Optical Materials at the Single Scatterer Level: The Transition from Homogeneous to Heterogeneous Materials11
Localized Modes in Nonlinear Fractional Systems with Deep Lattices11
Modeling Time‐Resolved Kinetics in Solids Induced by Extreme Electronic Excitation11
Adaptive Backstepping Sliding Mode Tracking Control For Autonomous Underwater Vehicles With Input Quantization11
Thermodynamic Relations at the Coupling Boundary in Adaptive Resolution Simulations for Open Systems11
Electronic Structure of (Organic‐)Inorganic Metal Halide Perovskites: The Dilemma of Choosing the Right Functional11
Electric Load Forecasting based on Wavelet Transform and Random Forest11
High‐Throughput Computational Characterization of 2D Compositionally Complex Transition‐Metal Chalcogenide Alloys10
An Analytical Model for Sb2Se3 Thin‐Film Solar Cells by Considering Current‐Voltage Distortion10
Adaptive Output Feedback Control for Uncertain Nonlinear Systems with Unknown Modeling Errors10
Programmable Bidirectional Mechanical Metamaterial with Tunable Stiffness and Frictional Energy Dissipation10
Clarification of the Relationship between the Magnetic and Conductive Properties of Infinite Chains in Trioxotriangulene Radical Crystals by Spin‐Projected DFT/Plane‐Wave Calculations10
Designing the Safe Reopening of US Towns Through High‐Resolution Agent‐Based Modeling10
Ultrafast Ferroelectric Domain Switching Induced by Nano‐Second Strain‐Pulse10
Multiple Heterojunction System of Boron Nitride‐Graphene/Black Phosphorene as Highly Efficient Solar Cell10
Resistance Theory of General 2 × n Resistor Networks10
A First‐Principles‐Based Sub‐Lattice Formalism for Predicting Off‐Stoichiometry in Materials for Solar Thermochemical Applications: The Example of Ceria10
Inverse Design of Diffractive Relativistic Meta‐Sails via Multi‐Objective Optimization10
TCO‐Based Active Dielectric Metasurfaces Design by Conditional Generative Adversarial Networks10
Paying Comprehensive Attention to the ESPT Mechanism and Luminescent Property of Salicylic Acid and Its Derivatives in Various Microenvironments10
Review of Signal Processing Techniques and Machine Learning Algorithms for Power Quality Analysis9
Machine Learning Accelerates Molten Salt Simulations: Thermal Conductivity of MgCl2‐NaCl Eutectic9
A New Porous Metallic Carbon Allotrope with Interlocking Pentagons for Sodium‐Ion Battery Anode Material9
Intrinsic Valley Polarization in Computationally Discovered Two‐Dimensional Ferrovalley Materials: LaI2 and PrI2 Monolayers9
Visible to Near‐Infrared Photodiodes with Advanced Radiation Resistance9
Thin‐Film Solar Cells by Silicon‐Based Nano‐Pyramid Arrays9
Boosting the Efficiency of CZTS/Si Tandem Solar Cells Using In2O3 Layer in CZTS Top Cell9
A New Stable, Explicit, Third‐Order Method for Diffusion‐Type Problems9
The Influence of Photo‐Induced Space Charge and Energetic Disorder on the Indoor and Outdoor Performance of Organic Solar Cells9
Boron‐Rich Boron Nitride Nanotubes as Highly Selective Adsorbents for Selected Diatomic Air Pollutants: A DFT Study9
Molecular Dynamics Simulation of Nanomachining Mechanism between Monocrystalline and Polycrystalline Silicon Carbide9
Exploring Phase Stability and Properties of I‐II2‐III‐VI4 Quaternary Chalcogenides9
Machine Learning Enabled Quickly Predicting of Detonation Properties of N‐Containing Molecules for Discovering New Energetic Materials9
Estimation of State of Charge and State of Health of Lithium‐Ion Batteries Based on a New Adaptive Nonlinear Observer9
Remarkable High Thermoelectric Conversion Efficiency Materials of BeMF3 (M = Al, Y)9
β‐CsCu5Se3: A Promising Thermoelectric Material going beyond Photovoltaic Application9
A First‐Principles Study on ABBr3 (A = Cs, Rb, K, Na; B = Ge, Sn) Halide Perovskites for Photovoltaic Applications9
Challenges and Opportunities in Simulations and Computer Experiments in Industrial Statistics: An Industry 4.0 Perspective9
Tunable Positive/Negative Young's Modulus in Graphene‐Based Metamaterials9
Robust Effective‐Medium Characteristics of Bianisotropic Reflective Metasurfaces based on Field‐Circuit Combined Analysis9
Electronic Structure, Bonding, and Stability of Boron Subphthalocyanine Halides and Pseudohalides9
Visualizing and Analyzing 3D Metal Nanowire Networks for Stretchable Electronics9
Carrier Scattering Mechanisms: Identification via the Scaling Properties of the Boltzmann Transport Equation8
Understanding Robustness of Magnetically Driven Helical Propulsion in Viscous Fluids Using Sensitivity Analysis8
A Deep‐Learning Approach to the Dynamics of Landau–Zenner Transitions8
Photonic Band Gap Material Topological Design at Specified Target Frequency8
Comprehensive Quantum Chemical Characterization of the Astrochemically Relevant HCnH Chain Family: An Attempt to Aid Astronomical Observations8
First‐Principles Study of 3d Transition Metal Atoms Doped Ni13 Cluster as Efficient Electrocatalyst for Nitrogen Reduction Reaction8
Numerical Study on the Effect of Dual Electron Transport Layer in Improving the Performance of Perovskite–Perovskite Tandem Solar Cells8
Tunable Electronic Properties and Potential Applications of BSe/XS2 (X=Mo, W) van der Waals Heterostructures8
2D Square Octagonal Molybdenum Disulfide: An Effective Anode Material for LIB/SIB Applications8
Estimation of Lithium‐Ion Battery State of Charge for Electric Vehicles Using an Adaptive Joint Algorithm8
A Security Games Inspired Approach for Distributed Control Of Pandemic Spread8
Macro–Microstatic Stiffness Prediction Model of Metal Rubber8
Probing the Stochastic Dynamics of Coronaviruses: Machine Learning Assisted Deep Computational Insights with Exploitable Dimensions8
Membrane Fouling: Microscopic Insights into the Effects of Surface Chemistry and Roughness8
When Do We Need Massive Computations to Perform Detailed COVID‐19 Simulations?8
Adsorption of Water Molecules on Pristine and Defective NiPX3 (X: S, Se) Monolayers8
High‐Efficiency Non‐Toxic 2‐Terminal and 4‐Terminal Perovskite‐Transition Metal Dichalcogenide Tandem Solar Cells8
Benchmarking the Computational Costs and Quality of Vibrational Spectra from Ab Initio Simulations8
Understanding the Intra‐Molecular Proton Transfer of Octahydrotriborate and Exploring the Dehydrogenation Pathways of NH4B3H8 by DFT Calculations8
Ensemble Machine‐Learning‐Based Analysis for In Situ Electron Diffraction7
Size‐Distribution Control of Exfoliated Nanosheets Assisted by Machine Learning: Small‐Data‐Driven Materials Science Using Sparse Modeling7
Accelerated Discovery of CH4 Uptake Capacity Metal–Organic Frameworks Using Bayesian Optimization7
Device Simulation of Ag2SrSnS4 and Ag2SrSnSe4 Based Thin‐Film Solar Cells from Scratch7
Stable Metallicity of Low Dimentional WCrC Derivatives: A First‐Principles Study7
Assessment of the Performance of Optimally Tuned Range‐Separated Hybrid Functionals for Nuclear Magnetic Shielding Calculations7
COVID‐19 Modeling: High‐Resolution Agent‐Based Modeling of COVID‐19 Spreading in a Small Town (Adv. Theory Simul. 3/2021)7
Energy Level Diagram of 3d2 Configuration in Tetrahedral Crystal Field and Its Applications to Cr4 + /Mn5 + ‐Doped Luminescent Materials7
Data‐Driven Investigation of the Synthesizability and Bandgap of Double Perovskite Halides7
On the Role of Enthalpic and Entropic Contributions to the Conformational Free Energy Landscape of MIL‐101(Cr) Secondary Building Units7
Deep Transfer Learning: A Fast and Accurate Tool to Predict the Energy Levels of Donor Molecules for Organic Photovoltaics7
Imbalanced Learning with Oversampling based on Classification Contribution Degree7
Accurate Prediction of Microstructure of Composites using Machine Learning7
Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped Bn Clusters by Diatomic Deposition: Temperature Controlled H2 Release7
Nonequilibrium Induced by Reservoirs: Physico‐Mathematical Models and Numerical Tests7
Procedures and Guidelines for Inputting and Output Smoothening of Kinetic Monte Carlo Distributions7
Layer‐Controlled Low‐Power Tunneling Transistors Based on SnS Homojunction7
Heterophase Interface Dominated Deformation and Mechanical Properties in Al‐Cu‐Li Alloys7
Efficient Sensing of Selected Amino Acids as Biomarker by Green Phosphorene Monolayers: Smart Diagnosis of Viruses7
London Dispersion‐Corrected Density Functionals Applied to van der Waals Stacked Layered Materials: Validation of Structure, Energy, and Electronic Properties7
Exact Mobility Edges in 1D Mosaic Lattices Inlaid with Slowly Varying Potentials7
Computational Modeling for Intelligent Surface Plasmon Resonance Sensor Design and Experimental Schemes for Real‐Time Plasmonic Biosensing: A Review7
Transfer Learning as Tool to Enhance Predictions of Molecular Properties Based on 2D Projections7
Coding‐Feeding Metasurface for Diffusion and Dual‐Band Emission7
Hybrid Color Filters for Multispectral Imaging7
Molecular Modeling of Ionic Liquids: Force‐Field Validation and Thermodynamic Perspective from Large‐Scale Fast‐Growth Solvation Free Energy Calculations7
A Single‐Molecule and Logic Gate via Optical and Acid–Base Control7
Detection and Accurate Classification of Mixed Gases Using Machine Learning with Impedance Data7
Molecular Dynamics Investigation of Liquid and Vapor Interactions Near an Evaporating Interface: A Theoretical Genetics Perspective7
Predicting the Heat of Hydride Formation by Graph Neural Network ‐ Exploring the Structure–Property Relation for Metal Hydrides7
Free H‐Bonding Interaction Sites in Rigid‐Chain Polymers and Their Filling Approach: A Molecular Dynamics Simulation Study7
Flexoelectric Poling of Functionally Graded Ferroelectric Materials7
Preventing Electrolyte Decomposition on a Ca Metal Electrode Interface Using an Artificial Solid‐Electrolyte Interphase7
A Precisely‐Controlled Multichannel Phononic Crystal Resonant Cavity7
Modeling and Characterization of the Passive Bending Stiffness of Nanoparticle‐Coated Sperm Cells using Magnetic Excitation6
Deep‐Learning‐Based Microscopic Imagery Classification, Segmentation, and Detection for the Identification of 2D Semiconductors6
Differential Hydration of Ice‐Binding Surface of Globular and Hyperactive Antifreeze Proteins6
Tunable Electronic Properties of Novel 2D Janus MSiGeN4 (M = Ti, Zr, Hf) Monolayers by Strain and External Electric Field6
Coupled Ionic–Electronic Charge Transport in Organic Neuromorphic Devices6
Magnetic Driven Double Curved Conical Microhelical Robot6
Simulation on Effects of Injection Parameters on CO2 Enhanced Gas Recovery in a Heterogeneous Natural Gas Reservoir6
How the Copper Dopant Alters the Geometric and Photoelectronic Properties of the Lead‐Free Cs2AgSbCl6 Double Perovskite6
Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)6
Universal Transparent Artificial Neural Network‐Based Fault Section Diagnosis Models for Power Systems6
Real‐Time and Image‐Based AQI Estimation Based on Deep Learning6
Theory of Truncation Resonances in Continuum Rod‐Based Phononic Crystals with Generally Asymmetric Unit Cells6
Judd–Ofelt Parametrization from the Emission Spectrum of Pr3+ Doped Materials: Theory, Application Software, and Demonstration on Pr3+ Doped YF3 and LaF36
Suppression of Groups Intermingling as an Appealing Option for Flattening and Delaying the Epidemiological Curve While Allowing Economic and Social Life at a Bearable Level during the COVID‐19 Pandemi6
A Simulation Model for Narrow Band Gap Ferroelectric Materials6
The Compressive Strength Prediction for FRP‐Confined Concrete in Circular Columns by Applying the Normalized AlexNet‐ELM and the Advanced Red Fox Optimization Algorithm6
Temporal Analysis of Photo‐Thermally Induced Reconfigurability in a 1D Gold Grating Filled with a Phase Change Material6
Optimal Design and Performance Analysis of Thermoelectric Power Generation Device Based on Multi‐Objective Genetic Algorithm6
Toward Structural Learning and Enhanced YOLOv4 Network for Object Detection in Optical Remote Sensing Images6
Off‐Centered Last‐Passage Monte Carlo Algorithm for the Charge Density on a Flat Conducting Surface6
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 Approach6
XERUS: An Open‐Source Tool for Quick XRD Phase Identification and Refinement Automation6
Time‐Dependent Density Functional Theory of Narrow Band Gap Semiconductors Using a Screened Range‐Separated Hybrid Functional6
Charge Recombination in Polaron Pairs: A Key Factor for Operational Stability of Blue‐Phosphorescent Light‐Emitting Devices6
Linking Hydraulic Properties to Hemolytic Performance of Rotodynamic Blood Pumps6
Design of a Stable Heusler Alloy with Switchable Metal‐to‐Half‐Metal Transition at Finite Temperature6
Reconfigurable Surfaces Using Fringing Electric Fields from Nanostructured Electrodes in Nematic Liquid Crystals6
A Decreasing Scaling Transition Scheme from Adam to SGD5
Density Functional Theory‐Based Calculations for 2D Hexagonal Lanthanide Metals5
Quantum Ring in a Magnetic Field: High Harmonic Generation and NOT Logic Gate5
Topology Optimization of Phononic Dirac‐Like Cones and Topological Insulators with On‐Demand Operation Frequencies5
Probing the Effect of Acceptor Moiety Engineering in Carbazole‐Based Hole‐Transporting Materials for Efficient Perovskite Solar Cells5
Optical and Thermoelectric Behavior of Phagraphene with Site‐Specific B‐N Co‐Doping5
Vibrational Spectra of the OH Radical in Water: Ab Initio Molecular Dynamics Simulations and Quantum Chemical Calculations Using Hybrid Functionals5
Theoretical Prediction of Spinel Na2InxSc0.666−xCl4 and Rock‐Salt Na3In1−xScx5
Persistent‐Homology‐Based Microstructural Optimization of Materials Using t‐Distributed Stochastic Neighbor Embedding5
Spin‐Dependent Electronic Structure and Magnetic Properties of 2D JANUS Mn2CFCl/CuBiP2Se6 Van Der Waals Multiferroic Heterostructures5
Density Functional Theory for Polymer Phase Separations Induced by Coupling of Chemical Reaction and Elastic Stress5
Superior p‐Type Surface Doping of Cubic Boron Nitride via MoO3 Adsorption5
Parametric Analysis of Variable Stator Vane System in Gas Turbines Based on Cosimulation of its Refined Model and System Dynamic Performance Model5
A Hybrid SARIMA‐LSTM Model for Air Temperature Forecasting5
Correlating the Nonlinear Roughening and Optical Properties of Anatase Thin Films—A Fractal Geometric Approach5
Predicting and Designing Thermally Activated Delayed Fluorescence Molecules with Balanced ΔEST and Transition Dipole Moment5
Carbon Nanotube Reinforced Poly‐p‐Phenylene Terephthalamide Fibers for Toughness Improvement: A Molecular Dynamics Study5
Deep Mining of Subtle Differences in Cell Morphology via Deep Learning5
Designing Ultrafast Cooling Rate for Room Temperature Electrocaloric Effects by Phase‐Field Simulations5
Surface Wrinkling versus Global Buckling Instabilities in Thin Film‐Substrate Systems under Biaxial Loading: Direct 3D Numerical Simulations5
Understanding the Origin of the Particularly Small and Anisotropic Thermal Expansion of MOF‐745
Simulation of NOx and COx Gas Sensor based on Pristine Armchair Stanene Nanoribbon5
Optimization of Substrate Layer Material and Its Mechanical Properties for Piezoelectric Cantilever Energy Harvesting System5
Nematic Ordering of Anisotropic Nanoparticles in Block Copolymers5
Identifying an Alternative Hydride Transfer Pathway for CO2 Reduction on CdTe(111) and CuInS2(112) Surfaces5
Beyond Tolerance Factor: Using Deep Learning for Prediction Formability of ABX3 Perovskite Structures5
Global‐Oriented Strategy for Searching Ultrastrength Martensitic Stainless Steels5
Inelastic Tunnel Transport and Nanoscale Junction Thermoelectricity with Varying Electrode Topology5