Advanced Theory and Simulations

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 2020-03-01 to 2024-03-01.)
ArticleCitations
A Theoretical Framework for Ratiometric Single Ion Luminescent Thermometers—Thermodynamic and Kinetic Guidelines for Optimized Performance165
Enhanced Hardness in High‐Entropy Carbides through Atomic Randomness67
Martini 3 Coarse‐Grained Force Field: Small Molecules66
Gold Nanorod Assisted Enhanced Plasmonic Detection Scheme of COVID‐19 SARS‐CoV‐2 Spike Protein53
Ultra‐Wideband, Polarization‐Independent, Wide‐Angle Multilayer Swastika‐Shaped Metamaterial Solar Energy Absorber with Absorption Prediction using Machine Learning53
Quad‐Band Transmissive Metasurface with Linear to Dual‐Circular Polarization Conversion Simultaneously51
A Theoretical Evaluation of Possible N2 Reduction Mechanism on Mo2B249
Understanding the Light‐Intensity Dependence of the Short‐Circuit Current of Organic Solar Cells44
New Opportunity: Machine Learning for Polymer Materials Design and Discovery44
Temperature‐Tunable Terahertz Perfect Absorber Based on All‐Dielectric Strontium Titanate (STO) Resonator Structure39
Comparative Study on the Performance of Different Lead‐Based and Lead‐Free Perovskite Solar Cells39
High‐Resolution Agent‐Based Modeling of COVID‐19 Spreading in a Small Town37
Transition Path Sampling as Markov Chain Monte Carlo of Trajectories: Recent Algorithms, Software, Applications, and Future Outlook34
Inorganic Lead‐Free Cs2AuBiCl6 Perovskite Absorber and Cu2O Hole Transport Material Based Single‐Junction Solar Cells with 22.18% Power Conversion Efficiency33
Optimization of Metamaterial‐Based Solar Energy Absorber for Enhancing Solar Thermal Energy Conversion Using Artificial Intelligence33
Parameter Conjugate Gradient with Secant Equation Based Elman Neural Network and its Convergence Analysis30
Phosgene Gas Sensing of Ti2CT2 (T = F, O, OH) MXenes29
SOD‐YOLO: A Small Target Defect Detection Algorithm for Wind Turbine Blades Based on Improved YOLOv528
Investigation of Defects in Cs2SnI6‐Based Double Perovskite Solar Cells Via SCAPS‐1D27
Deep‐Learned Broadband Encoding Stochastic Filters for Computational Spectroscopic Instruments26
Micro/Nano Motor Navigation and Localization via Deep Reinforcement Learning26
Double Atom Catalysts: Heteronuclear Transition Metal Dimer Anchored on Nitrogen‐Doped Graphene as Superior Electrocatalyst for Nitrogen Reduction Reaction26
Theoretical Study of Interfacial and Electronic Properties of Transition Metal Dichalcogenides and Organic Molecules Based van der Waals Heterostructures25
Dynamic Assembly of Active Colloids: Theory and Simulation24
Finite‐Element‐Based Deep‐Learning Model for Deformation Behavior of Digital Materials23
Over 20% Efficient and Stable Non‐Fullerene‐Based Ternary Bulk‐Heterojunction Organic Solar Cell with WS2 Hole‐Transport Layer and Graded Refractive Index Antireflection Coating23
Molecular Dynamics Simulations of Molten Magnesium Chloride Using Machine‐Learning‐Based Deep Potential23
Carbon‐Coordinated Single Cr Site for Efficient Electrocatalytic N2 Fixation23
Copper Dimer Anchored in g‐CN Monolayer as an Efficient Electrocatalyst for CO2 Reduction Reaction: A Computational Study23
A Numerical Procedure to Evaluate Memory Effects in Non‐Equilibrium Coarse‐Grained Models22
Monolithic‐Integrated Multiplexed Devices Based on Metasurface‐Driven Guided Waves22
Building Confidence in Simulation: Applications of EasyVVUQ21
Polarization Multiplexing Hologram Realized by Anisotropic Digital Metasurface21
Data‐Driven Fast Clustering of Second‐Life Lithium‐Ion Battery: Mechanism and Algorithm20
The Signature Features of COVID‐19 Pandemic in a Hybrid Mathematical Model—Implications for Optimal Work–School Lockdown Policy20
Predicting Vibrational Spectroscopy for Flexible Molecules and Molecules with Non‐Idle Environments19
All‐Inorganic CsPbIxBr3−x Perovskite Solar Cells: Crystal Anisotropy Effect19
Terahertz Angle‐Multiplexed Metasurface for Multi‐Dimensional Multiplexing of Spatial and Frequency Domains19
Dirac Fermions in Half‐Metallic Ferromagnetic Mixed Cr1−xMxPSe3 Monolayers19
Inverse Design of Nanoparticles Using Multi‐Target Machine Learning18
Investigation of Plasmonic Detection of Human Respiratory Virus18
Modeling Hydrogen and Oxygen Evolution Reactions on Single Atom Catalysts with Density Functional Theory: Role of the Functional18
Flickering Polarons Extending over Ten Nanometres Mediate Charge Transport in High‐Mobility Organic Crystals18
Hierarchical Multiresolution Design of Bioinspired Structural Composites Using Progressive Reinforcement Learning18
Theoretical Evidence of the Singlet Predominance in the Intramolecular Energy Transfer in Ruhemann's Purple Tb(III) Complexes17
The Transient Response of Organic Electrochemical Transistors17
Probing the Effective Young's Modulus of ‘Magic Angle’ Inspired Multi‐Functional Twisted Nano‐Heterostructures17
Adsorption of SF6 Decomposed Species on Ti3C2O2 and Ti3C2F2 with Point Defects by DFT Study16
Strong Interaction between Cyclo[18]Carbon and Graphene16
High‐Performance Spin Filters and Spin Field Effect Transistors Based on Bilayer VSe216
Fatigue Life Prediction of GLARE Composites Using Regression Tree Ensemble‐Based Machine Learning Model16
Device Design of Doping‐Controlled Homojunction Perovskite Solar Cells Omitting HTL and Exceeding 25% Efficiency16
Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo16
Exploring the Regulatory Function of the N‐terminal Domain of SARS‐CoV‐2 Spike Protein through Molecular Dynamics Simulation15
Computational Study on Sensing Properties of Pd‐Decorated Phosphorene for Detecting Acetone, Ethanol, Methanol, and Toluene—A Density Functional Theory Investigation15
The Effects of Airfoil Thickness on Dynamic Stall Characteristics of High‐Solidity Vertical Axis Wind Turbines15
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
Exploring the Possibility of β‐Phase Arsenic‐Phosphorus Polymorph Monolayer as Anode Materials for Sodium‐Ion Batteries14
dynasor—A Tool for Extracting Dynamical Structure Factors and Current Correlation Functions from Molecular Dynamics Simulations14
PyCCE: A Python Package for Cluster Correlation Expansion Simulations of Spin Qubit Dynamics14
Bilayer Tellurene: A Potential p‐Type Channel Material for Sub‐10 nm Transistors14
Efficient Syntheses of 2D Materials from Soft Layered Composites Guided by Yield Prediction Model: Potential of Experiment‐Oriented Materials Informatics14
Improving the Performance of Lead‐Free FASnI3‐Based Perovskite Solar Cell with Nb2O5 as an Electron Transport Layer14
Machine‐Learning Clustering Technique Applied to Powder X‐Ray Diffraction Patterns to Distinguish Compositions of ThMn12‐Type Alloys13
Enhanced Sampling Path Integral Methods Using Neural Network Potential Energy Surfaces with Application to Diffusion in Hydrogen Hydrates13
A Combined State of Charge Estimation Method for Lithium‐Ion Batteries Using Cubature Kalman Filter and Least Square with Gradient Correction13
Parameter Estimation of Fuel Cell Using Chaotic Mayflies Optimization Algorithm13
Multifunctional Geometric Metasurfaces Based on Tri‐Spectral Meta‐Atoms with Completely Independent Phase Modulations at Three Wavelengths13
Strain Engineering of Energy Storage Performance in Relaxor Ferroelectric Thin Film Capacitors13
Computational Pourbaix Diagrams for MXenes: A Key Ingredient toward Proper Theoretical Electrocatalytic Studies13
Reliability Analysis Based on Mixture of Lindley Distributions with Artificial Neural Network13
Terahertz Transmission‐Type Metasurface for the Linear and Circular Polarization Wavefront Manipulation13
Identifying the Bottleneck for Heat Transport in Metal–Organic Frameworks13
Synthesizable Double Perovskite Oxide Search via Machine Learning and High‐Throughput Computational Screening13
Solution to Multiscale and Multiphysics Problems: A Phase‐Field Study of Fully Coupled Thermal‐Solute‐Convection Dendrite Growth12
Theoretical Investigation of CsBX3 (B = Pb, Sn; X = I, Br, Cl) Using Tran–Blaha Modified Becke–Johnson Approximation for Flexible Photoresponsive Memristors12
Adaptive Evolution of Peptide Inhibitors for Mutating SARS‐CoV‐212
Research on Fractal Model of Load Distribution and Axial Stiffness of Planetary Roller Screw Mechanism Considering Surface Roughness and Friction Factor12
Controlling Chemical Waves by Transforming Transient Mass Transfer12
Absolute Volume Deformation Potentials of Inorganic ABX3 Halide Perovskites: The Chemical Trends12
An Intelligent Tunicate Swarm Algorithm Based MPPT Control Strategy for Multiple Configurations of PV Systems Under Partial Shading Conditions12
The Systematic Study on the Stability and Superconductivity of Y‐Mg‐H Compounds under High Pressure11
Predicting the Effects of Waning Vaccine Immunity Against COVID‐19 through High‐Resolution Agent‐Based Modeling11
Modeling Time‐Resolved Kinetics in Solids Induced by Extreme Electronic Excitation11
Multi‐Band Tunable Chiral Metamaterial for Asymmetric Transmission and Absorption of Linearly Polarized Electromagnetic Waves11
Thermodynamic Relations at the Coupling Boundary in Adaptive Resolution Simulations for Open Systems11
Multiple Orbital Angular Momentum Beams with High‐Purity of Transmission‐Coding Metasurface11
A Comprehensive Analysis of Eco‐Friendly Cs2SnI6 Based Tin Halide Perovskite Solar Cell through Device Modeling11
Accelerated Modeling of Lithium Diffusion in Solid State Electrolytes using Artificial Neural Networks11
Particle–Continuum Coupling and its Scaling Regimes: Theory and Applications11
Ultrathin and Ultra‐Broadband Terahertz Single‐Layer Metasurface Based on Double‐Arrow‐Shaped Resonator Structure for Full‐Space Wavefront Manipulation11
Critical Layer Thickness Analysis of Vertically Stacked Hyperbolic Metamaterials for Effective Negative Refraction Generation11
Predicting Solubility of Small Molecules in Macromolecular Compounds for Nanomedicine Application from Atomistic Simulations11
Machine Learning Assisted Prediction of Cathode Materials for Zn‐Ion Batteries11
Polar Morphologies from First Principles: PbTiO3 Films on SrTiO3 Substrates and the p(2×Λ) Surface Reconstruction11
An Optimal Control of Integrated Hybrid Power System with FACTS Devices Using Student Psychology‐Based Optimization Algorithm11
Adaptive Backstepping Sliding Mode Tracking Control For Autonomous Underwater Vehicles With Input Quantization11
Density Functional Theory Calculation of Zn and N Codoped Graphene for Oxygen Reduction and Evolution Reactions11
Understanding the Dehydrogenation Pathways of Ammonium Octahydrotriborate (NH4B3H8) by Molecular Dynamics Simulations with the Reactive Force Field (ReaxFF)11
Object‐Oriented Lumped‐Parameter Modeling of the Cardiovascular System for Physiological and Pathophysiological Conditions11
TCO‐Based Active Dielectric Metasurfaces Design by Conditional Generative Adversarial Networks10
Ultrafast Ferroelectric Domain Switching Induced by Nano‐Second Strain‐Pulse10
The Role of Electrostatic Interaction between Free Charge Carriers and Counterions in Thermoelectric Power Factor of Conducting Polymers: From Crystalline to Polycrystalline Domains10
Theoretical Progress on the Relationship between the Structures and Properties of Perovskite Solar Cells10
High Throughput Screening of Millions of van der Waals Heterostructures for Superlubricant Applications10
From Micromagnetic to In Silico Modeling of Magnetic Nanodisks for Hyperthermia Applications10
Multiple Heterojunction System of Boron Nitride‐Graphene/Black Phosphorene as Highly Efficient Solar Cell10
High‐Throughput Computational Characterization of 2D Compositionally Complex Transition‐Metal Chalcogenide Alloys10
A First‐Principles‐Based Sub‐Lattice Formalism for Predicting Off‐Stoichiometry in Materials for Solar Thermochemical Applications: The Example of Ceria10
Polaron in TiO2 from First‐Principles: A Review10
Modeling Optical Materials at the Single Scatterer Level: The Transition from Homogeneous to Heterogeneous Materials10
Methane Adsorption Properties of Mn‐Modified Graphene: A First‐Principles Study10
Paying Comprehensive Attention to the ESPT Mechanism and Luminescent Property of Salicylic Acid and Its Derivatives in Various Microenvironments10
Clarification of the Relationship between the Magnetic and Conductive Properties of Infinite Chains in Trioxotriangulene Radical Crystals by Spin‐Projected DFT/Plane‐Wave Calculations10
Large Out‐of‐Plane Second Harmonic Generation Susceptibility in Penta‐ZnS2 Sheet10
Inverse Design of Diffractive Relativistic Meta‐Sails via Multi‐Objective Optimization10
Molecular Dynamics Simulation of Nanomachining Mechanism between Monocrystalline and Polycrystalline Silicon Carbide9
Tunable Positive/Negative Young's Modulus in Graphene‐Based Metamaterials9
Designing the Safe Reopening of US Towns Through High‐Resolution Agent‐Based Modeling9
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
Challenges and Opportunities in Simulations and Computer Experiments in Industrial Statistics: An Industry 4.0 Perspective9
Robust Effective‐Medium Characteristics of Bianisotropic Reflective Metasurfaces based on Field‐Circuit Combined Analysis9
Electronic Structure of (Organic‐)Inorganic Metal Halide Perovskites: The Dilemma of Choosing the Right Functional9
Review of Signal Processing Techniques and Machine Learning Algorithms for Power Quality Analysis9
Resistance Theory of General 2 × n Resistor Networks9
An Analytical Model for Sb2Se3 Thin‐Film Solar Cells by Considering Current‐Voltage Distortion9
Visualizing and Analyzing 3D Metal Nanowire Networks for Stretchable Electronics9
Electric Load Forecasting based on Wavelet Transform and Random Forest9
Remarkable High Thermoelectric Conversion Efficiency Materials of BeMF3 (M = Al, Y)8
β‐CsCu5Se3: A Promising Thermoelectric Material going beyond Photovoltaic Application8
Adsorption of Water Molecules on Pristine and Defective NiPX3 (X: S, Se) Monolayers8
Boron‐Rich Boron Nitride Nanotubes as Highly Selective Adsorbents for Selected Diatomic Air Pollutants: A DFT Study8
Exploring Phase Stability and Properties of I‐II2‐III‐VI4 Quaternary Chalcogenides8
Machine Learning Enabled Quickly Predicting of Detonation Properties of N‐Containing Molecules for Discovering New Energetic Materials8
Estimation of State of Charge and State of Health of Lithium‐Ion Batteries Based on a New Adaptive Nonlinear Observer8
Discovery of an Unexpected Metal Dissolution of Thin‐Coated Cathode Particles and Its Theoretical Explanation8
When Do We Need Massive Computations to Perform Detailed COVID‐19 Simulations?8
A Deep‐Learning Approach to the Dynamics of Landau–Zenner Transitions8
Localized Modes in Nonlinear Fractional Systems with Deep Lattices8
Comprehensive Quantum Chemical Characterization of the Astrochemically Relevant HCnH Chain Family: An Attempt to Aid Astronomical Observations8
A Security Games Inspired Approach for Distributed Control Of Pandemic Spread8
Visible to Near‐Infrared Photodiodes with Advanced Radiation Resistance8
Probing the Stochastic Dynamics of Coronaviruses: Machine Learning Assisted Deep Computational Insights with Exploitable Dimensions8
Carrier Scattering Mechanisms: Identification via the Scaling Properties of the Boltzmann Transport Equation8
Boosting the Efficiency of CZTS/Si Tandem Solar Cells Using In2O3 Layer in CZTS Top Cell8
2D Square Octagonal Molybdenum Disulfide: An Effective Anode Material for LIB/SIB Applications8
Highly Effective Work Function Reduction of α‐Borophene via Caesium Decoration: A First‐Principles Investigation8
Programmable Bidirectional Mechanical Metamaterial with Tunable Stiffness and Frictional Energy Dissipation8
A First‐Principles Study on ABBr3 (A = Cs, Rb, K, Na; B = Ge, Sn) Halide Perovskites for Photovoltaic Applications8
A New Porous Metallic Carbon Allotrope with Interlocking Pentagons for Sodium‐Ion Battery Anode Material8
Understanding the Intra‐Molecular Proton Transfer of Octahydrotriborate and Exploring the Dehydrogenation Pathways of NH4B3H8 by DFT Calculations8
Thin‐Film Solar Cells by Silicon‐Based Nano‐Pyramid Arrays8
Electronic Structure, Bonding, and Stability of Boron Subphthalocyanine Halides and Pseudohalides8
Size‐Distribution Control of Exfoliated Nanosheets Assisted by Machine Learning: Small‐Data‐Driven Materials Science Using Sparse Modeling7
Theoretical Study of Nanocomposite Permittivity with a Tunable Clustering of Inclusions7
Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped Bn Clusters by Diatomic Deposition: Temperature Controlled H2 Release7
Exact Mobility Edges in 1D Mosaic Lattices Inlaid with Slowly Varying Potentials7
Accelerated Discovery of CH4 Uptake Capacity Metal–Organic Frameworks Using Bayesian Optimization7
COVID‐19 Modeling: High‐Resolution Agent‐Based Modeling of COVID‐19 Spreading in a Small Town (Adv. Theory Simul. 3/2021)7
Tunable Electronic Properties and Potential Applications of BSe/XS2 (X=Mo, W) van der Waals Heterostructures7
Preventing Electrolyte Decomposition on a Ca Metal Electrode Interface Using an Artificial Solid‐Electrolyte Interphase7
Estimation of Lithium‐Ion Battery State of Charge for Electric Vehicles Using an Adaptive Joint Algorithm7
Nonequilibrium Induced by Reservoirs: Physico‐Mathematical Models and Numerical Tests7
Accurate Prediction of Microstructure of Composites using Machine Learning7
First‐Principles Study of 3d Transition Metal Atoms Doped Ni13 Cluster as Efficient Electrocatalyst for Nitrogen Reduction Reaction7
Intrinsic Valley Polarization in Computationally Discovered Two‐Dimensional Ferrovalley Materials: LaI2 and PrI2 Monolayers7
Procedures and Guidelines for Inputting and Output Smoothening of Kinetic Monte Carlo Distributions7
Hybrid Color Filters for Multispectral Imaging7
Stable Metallicity of Low Dimentional WCrC Derivatives: A First‐Principles Study7
Membrane Fouling: Microscopic Insights into the Effects of Surface Chemistry and Roughness7
Energy Level Diagram of 3d2 Configuration in Tetrahedral Crystal Field and Its Applications to Cr4 + /Mn5 + ‐Doped Luminescent Materials7
High‐Efficiency Non‐Toxic 2‐Terminal and 4‐Terminal Perovskite‐Transition Metal Dichalcogenide Tandem Solar Cells7
A Single‐Molecule and Logic Gate via Optical and Acid–Base Control7
Benchmarking the Computational Costs and Quality of Vibrational Spectra from Ab Initio Simulations7
Assessment of the Performance of Optimally Tuned Range‐Separated Hybrid Functionals for Nuclear Magnetic Shielding Calculations7
Ensemble Machine‐Learning‐Based Analysis for In Situ Electron Diffraction7
Detection and Accurate Classification of Mixed Gases Using Machine Learning with Impedance Data7
Machine Learning Accelerates Molten Salt Simulations: Thermal Conductivity of MgCl2‐NaCl Eutectic7
Molecular Dynamics Investigation of Liquid and Vapor Interactions Near an Evaporating Interface: A Theoretical Genetics Perspective7
Flexoelectric Poling of Functionally Graded Ferroelectric Materials7
On the Role of Enthalpic and Entropic Contributions to the Conformational Free Energy Landscape of MIL‐101(Cr) Secondary Building Units7
Transfer Learning as Tool to Enhance Predictions of Molecular Properties Based on 2D Projections7
Macro–Microstatic Stiffness Prediction Model of Metal Rubber7
Deep‐Learning‐Based Microscopic Imagery Classification, Segmentation, and Detection for the Identification of 2D Semiconductors6
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
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
Water Permeation through Conical Nanopores: Complex Interplay between Surface Roughness and Chemistry6
A Simulation Model for Narrow Band Gap Ferroelectric Materials6
Layer‐Controlled Low‐Power Tunneling Transistors Based on SnS Homojunction6
Efficient Sensing of Selected Amino Acids as Biomarker by Green Phosphorene Monolayers: Smart Diagnosis of Viruses6
Free H‐Bonding Interaction Sites in Rigid‐Chain Polymers and Their Filling Approach: A Molecular Dynamics Simulation Study6
Computational Modeling for Intelligent Surface Plasmon Resonance Sensor Design and Experimental Schemes for Real‐Time Plasmonic Biosensing: A Review6
Photonic Band Gap Material Topological Design at Specified Target Frequency6
Universal Transparent Artificial Neural Network‐Based Fault Section Diagnosis Models for Power Systems6
Coding‐Feeding Metasurface for Diffusion and Dual‐Band Emission6
Molecular Modeling of Ionic Liquids: Force‐Field Validation and Thermodynamic Perspective from Large‐Scale Fast‐Growth Solvation Free Energy Calculations6
Device Simulation of Ag2SrSnS4 and Ag2SrSnSe4 Based Thin‐Film Solar Cells from Scratch6
XERUS: An Open‐Source Tool for Quick XRD Phase Identification and Refinement Automation6
Numerical Study on the Effect of Dual Electron Transport Layer in Improving the Performance of Perovskite–Perovskite Tandem Solar Cells6
Charge Recombination in Polaron Pairs: A Key Factor for Operational Stability of Blue‐Phosphorescent Light‐Emitting Devices6
Simulation on Effects of Injection Parameters on CO2 Enhanced Gas Recovery in a Heterogeneous Natural Gas Reservoir6
Design of a Stable Heusler Alloy with Switchable Metal‐to‐Half‐Metal Transition at Finite Temperature6
Understanding Robustness of Magnetically Driven Helical Propulsion in Viscous Fluids Using Sensitivity Analysis6
Reconfigurable Surfaces Using Fringing Electric Fields from Nanostructured Electrodes in Nematic Liquid Crystals6
Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)6
Real‐Time and Image‐Based AQI Estimation Based on Deep Learning6
Toward Structural Learning and Enhanced YOLOv4 Network for Object Detection in Optical Remote Sensing Images6
Theory of Truncation Resonances in Continuum Rod‐Based Phononic Crystals with Generally Asymmetric Unit Cells6
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
Predicting the Heat of Hydride Formation by Graph Neural Network ‐ Exploring the Structure–Property Relation for Metal Hydrides6
Data‐Driven Investigation of the Synthesizability and Bandgap of Double Perovskite Halides6
Temporal Analysis of Photo‐Thermally Induced Reconfigurability in a 1D Gold Grating Filled with a Phase Change Material6
How the Copper Dopant Alters the Geometric and Photoelectronic Properties of the Lead‐Free Cs2AgSbCl6 Double Perovskite6
A Precisely‐Controlled Multichannel Phononic Crystal Resonant Cavity6
Deep Transfer Learning: A Fast and Accurate Tool to Predict the Energy Levels of Donor Molecules for Organic Photovoltaics6
Imbalanced Learning with Oversampling based on Classification Contribution Degree6
Off‐Centered Last‐Passage Monte Carlo Algorithm for the Charge Density on a Flat Conducting Surface6
Efficient 2T CsKPb(IBr)3—Tin Incorporated Narrow Bandgap Perovskite Tandem Solar Cells: A Numerical Study with Current Matching Conditions5
Density Functional Theory for Polymer Phase Separations Induced by Coupling of Chemical Reaction and Elastic Stress5
Judd–Ofelt Parametrization from the Emission Spectrum of Pr3+ Doped Materials: Theory, Application Software, and Demonstration on Pr3+ Doped YF3 and LaF35
A Hybrid SARIMA‐LSTM Model for Air Temperature Forecasting5
Vibrational Spectra of the OH Radical in Water: Ab Initio Molecular Dynamics Simulations and Quantum Chemical Calculations Using Hybrid Functionals5
Coupled Ionic–Electronic Charge Transport in Organic Neuromorphic Devices5
Linking Hydraulic Properties to Hemolytic Performance of Rotodynamic Blood Pumps5
Inelastic Tunnel Transport and Nanoscale Junction Thermoelectricity with Varying Electrode Topology5
Optimal Design and Performance Analysis of Thermoelectric Power Generation Device Based on Multi‐Objective Genetic Algorithm5
Leveraging Anisotropy for Coupled Optimization of Thermal Transport and Light Transmission in Micro‐Structured Materials for High‐Power Laser Applications5
Heterophase Interface Dominated Deformation and Mechanical Properties in Al‐Cu‐Li Alloys5
Phase Engineering Chirped Super Rogue Waves in a Nonlinear Transmission Network with Dispersive Elements5
Quantum Ring in a Magnetic Field: High Harmonic Generation and NOT Logic Gate5
Beyond Tolerance Factor: Using Deep Learning for Prediction Formability of ABX3 Perovskite Structures5
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
London Dispersion‐Corrected Density Functionals Applied to van der Waals Stacked Layered Materials: Validation of Structure, Energy, and Electronic Properties5
Density Functional Theory‐Based Calculations for 2D Hexagonal Lanthanide Metals5
Grain Shape Dynamics for Molecular Simulations at the Mesoscale5
Phase‐Field Simulations of the Morphology Formation in Evaporating Crystalline Multicomponent Films5
Understanding the Origin of the Particularly Small and Anisotropic Thermal Expansion of MOF‐745
Superior p‐Type Surface Doping of Cubic Boron Nitride via MoO3 Adsorption5
Identifying an Alternative Hydride Transfer Pathway for CO2 Reduction on CdTe(111) and CuInS2(112) Surfaces5
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Time‐Dependent Density Functional Theory of Narrow Band Gap Semiconductors Using a Screened Range‐Separated Hybrid Functional5
The Compressive Strength Prediction for FRP‐Confined Concrete in Circular Columns by Applying the Normalized AlexNet‐ELM and the Advanced Red Fox Optimization Algorithm5
A Decreasing Scaling Transition Scheme from Adam to SGD5
Spin‐Dependent Electronic Structure and Magnetic Properties of 2D JANUS Mn2CFCl/CuBiP2Se6 Van Der Waals Multiferroic Heterostructures5
Feature Space of XRD Patterns Constructed by an Autoencoder5
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