Advanced Theory and Simulations

Papers
(The median citation count of Advanced Theory and Simulations is 1. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-02-01 to 2024-02-01.)
ArticleCitations
A Theoretical Framework for Ratiometric Single Ion Luminescent Thermometers—Thermodynamic and Kinetic Guidelines for Optimized Performance160
Martini 3 Coarse‐Grained Force Field: Small Molecules62
Enhanced Hardness in High‐Entropy Carbides through Atomic Randomness62
Ultra‐Wideband, Polarization‐Independent, Wide‐Angle Multilayer Swastika‐Shaped Metamaterial Solar Energy Absorber with Absorption Prediction using Machine Learning53
Gold Nanorod Assisted Enhanced Plasmonic Detection Scheme of COVID‐19 SARS‐CoV‐2 Spike Protein52
Quad‐Band Transmissive Metasurface with Linear to Dual‐Circular Polarization Conversion Simultaneously50
A Theoretical Evaluation of Possible N2 Reduction Mechanism on Mo2B248
Understanding the Light‐Intensity Dependence of the Short‐Circuit Current of Organic Solar Cells42
New Opportunity: Machine Learning for Polymer Materials Design and Discovery40
Temperature‐Tunable Terahertz Perfect Absorber Based on All‐Dielectric Strontium Titanate (STO) Resonator Structure38
Comparative Study on the Performance of Different Lead‐Based and Lead‐Free Perovskite Solar Cells38
High‐Resolution Agent‐Based Modeling of COVID‐19 Spreading in a Small Town37
Optimization of Metamaterial‐Based Solar Energy Absorber for Enhancing Solar Thermal Energy Conversion Using Artificial Intelligence33
Transition Path Sampling as Markov Chain Monte Carlo of Trajectories: Recent Algorithms, Software, Applications, and Future Outlook33
Inorganic Lead‐Free Cs2AuBiCl6 Perovskite Absorber and Cu2O Hole Transport Material Based Single‐Junction Solar Cells with 22.18% Power Conversion Efficiency33
Phosgene Gas Sensing of Ti2CT2 (T = F, O, OH) MXenes29
Parameter Conjugate Gradient with Secant Equation Based Elman Neural Network and its Convergence Analysis29
Investigation of Defects in Cs2SnI6‐Based Double Perovskite Solar Cells Via SCAPS‐1D26
Micro/Nano Motor Navigation and Localization via Deep Reinforcement Learning25
Double Atom Catalysts: Heteronuclear Transition Metal Dimer Anchored on Nitrogen‐Doped Graphene as Superior Electrocatalyst for Nitrogen Reduction Reaction25
Deep‐Learned Broadband Encoding Stochastic Filters for Computational Spectroscopic Instruments25
Dynamic Assembly of Active Colloids: Theory and Simulation24
SOD‐YOLO: A Small Target Defect Detection Algorithm for Wind Turbine Blades Based on Improved YOLOv524
Molecular Dynamics Simulations of Molten Magnesium Chloride Using Machine‐Learning‐Based Deep Potential23
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
Theoretical Study of Interfacial and Electronic Properties of Transition Metal Dichalcogenides and Organic Molecules Based van der Waals Heterostructures23
Carbon‐Coordinated Single Cr Site for Efficient Electrocatalytic N2 Fixation23
Finite‐Element‐Based Deep‐Learning Model for Deformation Behavior of Digital Materials22
Copper Dimer Anchored in g‐CN Monolayer as an Efficient Electrocatalyst for CO2 Reduction Reaction: A Computational Study22
Building Confidence in Simulation: Applications of EasyVVUQ21
Monolithic‐Integrated Multiplexed Devices Based on Metasurface‐Driven Guided Waves21
Data‐Driven Fast Clustering of Second‐Life Lithium‐Ion Battery: Mechanism and Algorithm20
Polarization Multiplexing Hologram Realized by Anisotropic Digital Metasurface20
The Signature Features of COVID‐19 Pandemic in a Hybrid Mathematical Model—Implications for Optimal Work–School Lockdown Policy19
Predicting Vibrational Spectroscopy for Flexible Molecules and Molecules with Non‐Idle Environments19
Dirac Fermions in Half‐Metallic Ferromagnetic Mixed Cr1−xMxPSe3 Monolayers19
All‐Inorganic CsPbIxBr3−x Perovskite Solar Cells: Crystal Anisotropy Effect19
A Numerical Procedure to Evaluate Memory Effects in Non‐Equilibrium Coarse‐Grained Models18
Flickering Polarons Extending over Ten Nanometres Mediate Charge Transport in High‐Mobility Organic Crystals18
Terahertz Angle‐Multiplexed Metasurface for Multi‐Dimensional Multiplexing of Spatial and Frequency Domains17
Probing the Effective Young's Modulus of ‘Magic Angle’ Inspired Multi‐Functional Twisted Nano‐Heterostructures17
Investigation of Plasmonic Detection of Human Respiratory Virus17
The Transient Response of Organic Electrochemical Transistors17
Theoretical Evidence of the Singlet Predominance in the Intramolecular Energy Transfer in Ruhemann's Purple Tb(III) Complexes17
Device Design of Doping‐Controlled Homojunction Perovskite Solar Cells Omitting HTL and Exceeding 25% Efficiency16
Inverse Design of Nanoparticles Using Multi‐Target Machine Learning16
Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo16
Multiscale Simulation of Photoluminescence Quenching in Phosphorescent OLED Materials15
Strong Interaction between Cyclo[18]Carbon and Graphene15
Hierarchical Multiresolution Design of Bioinspired Structural Composites Using Progressive Reinforcement Learning15
Exploring the Regulatory Function of the N‐terminal Domain of SARS‐CoV‐2 Spike Protein through Molecular Dynamics Simulation15
Modeling Hydrogen and Oxygen Evolution Reactions on Single Atom Catalysts with Density Functional Theory: Role of the Functional15
Adsorption of SF6 Decomposed Species on Ti3C2O2 and Ti3C2F2 with Point Defects by DFT Study15
Computational Study on Sensing Properties of Pd‐Decorated Phosphorene for Detecting Acetone, Ethanol, Methanol, and Toluene—A Density Functional Theory Investigation15
Fatigue Life Prediction of GLARE Composites Using Regression Tree Ensemble‐Based Machine Learning Model15
The Effects of Airfoil Thickness on Dynamic Stall Characteristics of High‐Solidity Vertical Axis Wind Turbines14
Bilayer Tellurene: A Potential p‐Type Channel Material for Sub‐10 nm Transistors14
dynasor—A Tool for Extracting Dynamical Structure Factors and Current Correlation Functions from Molecular Dynamics Simulations14
High‐Performance Spin Filters and Spin Field Effect Transistors Based on Bilayer VSe214
Efficient Syntheses of 2D Materials from Soft Layered Composites Guided by Yield Prediction Model: Potential of Experiment‐Oriented Materials Informatics14
Exploring the Possibility of β‐Phase Arsenic‐Phosphorus Polymorph Monolayer as Anode Materials for Sodium‐Ion Batteries14
BAR‐Based Multi‐Dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscapes: Varying the QM Region14
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
Improving the Performance of Lead‐Free FASnI3‐Based Perovskite Solar Cell with Nb2O5 as an Electron Transport Layer13
Synthesizable Double Perovskite Oxide Search via Machine Learning and High‐Throughput Computational Screening13
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
A Combined State of Charge Estimation Method for Lithium‐Ion Batteries Using Cubature Kalman Filter and Least Square with Gradient Correction13
Flexible Manipulation of Emitting Beams Using Single‐Aperture Circularly Polarized Digital Metasurface Antennas: Multi‐Beam Radiation toward Vortex‐Beam Generation13
Parameter Estimation of Fuel Cell Using Chaotic Mayflies Optimization Algorithm13
Efficient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy13
Identifying the Bottleneck for Heat Transport in Metal–Organic Frameworks13
Effect of Fluorine Patterns on Electronic Transport in Fluorinated Graphene13
Terahertz Transmission‐Type Metasurface for the Linear and Circular Polarization Wavefront Manipulation12
Solution to Multiscale and Multiphysics Problems: A Phase‐Field Study of Fully Coupled Thermal‐Solute‐Convection Dendrite Growth12
An Intelligent Tunicate Swarm Algorithm Based MPPT Control Strategy for Multiple Configurations of PV Systems Under Partial Shading Conditions12
Reliability Analysis Based on Mixture of Lindley Distributions with Artificial Neural Network12
PyCCE: A Python Package for Cluster Correlation Expansion Simulations of Spin Qubit Dynamics11
Understanding the Dehydrogenation Pathways of Ammonium Octahydrotriborate (NH4B3H8) by Molecular Dynamics Simulations with the Reactive Force Field (ReaxFF)11
Polar Morphologies from First Principles: PbTiO3 Films on SrTiO3 Substrates and the p(2×Λ) Surface Reconstruction11
Research on Fractal Model of Load Distribution and Axial Stiffness of Planetary Roller Screw Mechanism Considering Surface Roughness and Friction Factor11
Adaptive Evolution of Peptide Inhibitors for Mutating SARS‐CoV‐211
Machine Learning Assisted Prediction of Cathode Materials for Zn‐Ion Batteries11
Theoretical Investigation of CsBX3 (B = Pb, Sn; X = I, Br, Cl) Using Tran–Blaha Modified Becke–Johnson Approximation for Flexible Photoresponsive Memristors11
Density Functional Theory Calculation of Zn and N Codoped Graphene for Oxygen Reduction and Evolution Reactions11
Predicting Solubility of Small Molecules in Macromolecular Compounds for Nanomedicine Application from Atomistic Simulations11
Modeling Time‐Resolved Kinetics in Solids Induced by Extreme Electronic Excitation11
Object‐Oriented Lumped‐Parameter Modeling of the Cardiovascular System for Physiological and Pathophysiological Conditions11
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
Thermodynamic Relations at the Coupling Boundary in Adaptive Resolution Simulations for Open Systems11
The Systematic Study on the Stability and Superconductivity of Y‐Mg‐H Compounds under High Pressure11
Multiple Orbital Angular Momentum Beams with High‐Purity of Transmission‐Coding Metasurface11
Particle–Continuum Coupling and its Scaling Regimes: Theory and Applications11
Computational Pourbaix Diagrams for MXenes: A Key Ingredient toward Proper Theoretical Electrocatalytic Studies11
Absolute Volume Deformation Potentials of Inorganic ABX3 Halide Perovskites: The Chemical Trends11
Multi‐Band Tunable Chiral Metamaterial for Asymmetric Transmission and Absorption of Linearly Polarized Electromagnetic Waves10
Inverse Design of Diffractive Relativistic Meta‐Sails via Multi‐Objective Optimization10
Paying Comprehensive Attention to the ESPT Mechanism and Luminescent Property of Salicylic Acid and Its Derivatives in Various Microenvironments10
Predicting the Effects of Waning Vaccine Immunity Against COVID‐19 through High‐Resolution Agent‐Based Modeling10
Adaptive Backstepping Sliding Mode Tracking Control For Autonomous Underwater Vehicles With Input Quantization10
Large Out‐of‐Plane Second Harmonic Generation Susceptibility in Penta‐ZnS2 Sheet10
Ultrafast Ferroelectric Domain Switching Induced by Nano‐Second Strain‐Pulse10
Multiple Heterojunction System of Boron Nitride‐Graphene/Black Phosphorene as Highly Efficient Solar Cell10
Accelerated Modeling of Lithium Diffusion in Solid State Electrolytes using Artificial Neural Networks10
Clarification of the Relationship between the Magnetic and Conductive Properties of Infinite Chains in Trioxotriangulene Radical Crystals by Spin‐Projected DFT/Plane‐Wave Calculations10
Polaron in TiO2 from First‐Principles: A Review10
High Throughput Screening of Millions of van der Waals Heterostructures for Superlubricant Applications10
Methane Adsorption Properties of Mn‐Modified Graphene: A First‐Principles Study10
High‐Throughput Computational Characterization of 2D Compositionally Complex Transition‐Metal Chalcogenide Alloys10
The Role of Electrostatic Interaction between Free Charge Carriers and Counterions in Thermoelectric Power Factor of Conducting Polymers: From Crystalline to Polycrystalline Domains10
Resistance Theory of General 2 × n Resistor Networks9
Electronic Structure of (Organic‐)Inorganic Metal Halide Perovskites: The Dilemma of Choosing the Right Functional9
TCO‐Based Active Dielectric Metasurfaces Design by Conditional Generative Adversarial Networks9
The Influence of Photo‐Induced Space Charge and Energetic Disorder on the Indoor and Outdoor Performance of Organic Solar Cells9
Tunable Positive/Negative Young's Modulus in Graphene‐Based Metamaterials9
Modeling Optical Materials at the Single Scatterer Level: The Transition from Homogeneous to Heterogeneous Materials9
A New Stable, Explicit, Third‐Order Method for Diffusion‐Type Problems9
A First‐Principles‐Based Sub‐Lattice Formalism for Predicting Off‐Stoichiometry in Materials for Solar Thermochemical Applications: The Example of Ceria9
Theoretical Progress on the Relationship between the Structures and Properties of Perovskite Solar Cells9
From Micromagnetic to In Silico Modeling of Magnetic Nanodisks for Hyperthermia Applications9
Review of Signal Processing Techniques and Machine Learning Algorithms for Power Quality Analysis9
Ultrathin and Ultra‐Broadband Terahertz Single‐Layer Metasurface Based on Double‐Arrow‐Shaped Resonator Structure for Full‐Space Wavefront Manipulation8
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
Visualizing and Analyzing 3D Metal Nanowire Networks for Stretchable Electronics8
Localized Modes in Nonlinear Fractional Systems with Deep Lattices8
Molecular Dynamics Simulation of Nanomachining Mechanism between Monocrystalline and Polycrystalline Silicon Carbide8
Challenges and Opportunities in Simulations and Computer Experiments in Industrial Statistics: An Industry 4.0 Perspective8
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
Probing the Stochastic Dynamics of Coronaviruses: Machine Learning Assisted Deep Computational Insights with Exploitable Dimensions8
Discovery of an Unexpected Metal Dissolution of Thin‐Coated Cathode Particles and Its Theoretical Explanation8
A Deep‐Learning Approach to the Dynamics of Landau–Zenner Transitions8
Adsorption of Water Molecules on Pristine and Defective NiPX3 (X: S, Se) Monolayers8
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
Robust Effective‐Medium Characteristics of Bianisotropic Reflective Metasurfaces based on Field‐Circuit Combined Analysis8
Estimation of State of Charge and State of Health of Lithium‐Ion Batteries Based on a New Adaptive Nonlinear Observer8
Remarkable High Thermoelectric Conversion Efficiency Materials of BeMF3 (M = Al, Y)8
Designing the Safe Reopening of US Towns Through High‐Resolution Agent‐Based Modeling8
Highly Effective Work Function Reduction of α‐Borophene via Caesium Decoration: A First‐Principles Investigation8
Boron‐Rich Boron Nitride Nanotubes as Highly Selective Adsorbents for Selected Diatomic Air Pollutants: A DFT Study8
A New Porous Metallic Carbon Allotrope with Interlocking Pentagons for Sodium‐Ion Battery Anode Material8
Exploring Phase Stability and Properties of I‐II2‐III‐VI4 Quaternary Chalcogenides8
A Single‐Molecule and Logic Gate via Optical and Acid–Base Control7
Procedures and Guidelines for Inputting and Output Smoothening of Kinetic Monte Carlo Distributions7
A Comprehensive Analysis of Eco‐Friendly Cs2SnI6 Based Tin Halide Perovskite Solar Cell through Device Modeling7
Membrane Fouling: Microscopic Insights into the Effects of Surface Chemistry and Roughness7
2D Square Octagonal Molybdenum Disulfide: An Effective Anode Material for LIB/SIB Applications7
High‐Efficiency Non‐Toxic 2‐Terminal and 4‐Terminal Perovskite‐Transition Metal Dichalcogenide Tandem Solar Cells7
Estimation of Lithium‐Ion Battery State of Charge for Electric Vehicles Using an Adaptive Joint Algorithm7
Preventing Electrolyte Decomposition on a Ca Metal Electrode Interface Using an Artificial Solid‐Electrolyte Interphase7
Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped Bn Clusters by Diatomic Deposition: Temperature Controlled H2 Release7
Accurate Prediction of Microstructure of Composites using Machine Learning7
Macro–Microstatic Stiffness Prediction Model of Metal Rubber7
Nonequilibrium Induced by Reservoirs: Physico‐Mathematical Models and Numerical Tests7
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
Exact Mobility Edges in 1D Mosaic Lattices Inlaid with Slowly Varying Potentials7
β‐CsCu5Se3: A Promising Thermoelectric Material going beyond Photovoltaic Application7
Transfer Learning as Tool to Enhance Predictions of Molecular Properties Based on 2D Projections7
Electric Load Forecasting based on Wavelet Transform and Random Forest7
Benchmarking the Computational Costs and Quality of Vibrational Spectra from Ab Initio Simulations7
Ensemble Machine‐Learning‐Based Analysis for In Situ Electron Diffraction7
Intrinsic Valley Polarization in Computationally Discovered Two‐Dimensional Ferrovalley Materials: LaI2 and PrI2 Monolayers7
Accelerated Discovery of CH4 Uptake Capacity Metal–Organic Frameworks Using Bayesian Optimization7
Machine Learning Enabled Quickly Predicting of Detonation Properties of N‐Containing Molecules for Discovering New Energetic Materials7
Theoretical Study of Nanocomposite Permittivity with a Tunable Clustering of Inclusions7
COVID‐19 Modeling: High‐Resolution Agent‐Based Modeling of COVID‐19 Spreading in a Small Town (Adv. Theory Simul. 3/2021)7
On the Role of Enthalpic and Entropic Contributions to the Conformational Free Energy Landscape of MIL‐101(Cr) Secondary Building Units7
When Do We Need Massive Computations to Perform Detailed COVID‐19 Simulations?7
Programmable Bidirectional Mechanical Metamaterial with Tunable Stiffness and Frictional Energy Dissipation7
Higher‐Order Approximate CN‐PML Theory for Magnetized Ferrite Simulations7
Size‐Distribution Control of Exfoliated Nanosheets Assisted by Machine Learning: Small‐Data‐Driven Materials Science Using Sparse Modeling7
Machine Learning Accelerates Molten Salt Simulations: Thermal Conductivity of MgCl2‐NaCl Eutectic7
Hybrid Color Filters for Multispectral Imaging7
Water Permeation through Conical Nanopores: Complex Interplay between Surface Roughness and Chemistry6
Predicting the Heat of Hydride Formation by Graph Neural Network ‐ Exploring the Structure–Property Relation for Metal Hydrides6
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
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
Reconfigurable Surfaces Using Fringing Electric Fields from Nanostructured Electrodes in Nematic Liquid Crystals6
Coding‐Feeding Metasurface for Diffusion and Dual‐Band Emission6
Imbalanced Learning with Oversampling based on Classification Contribution Degree6
Deep‐Learning‐Based Microscopic Imagery Classification, Segmentation, and Detection for the Identification of 2D Semiconductors6
Theory of Truncation Resonances in Continuum Rod‐Based Phononic Crystals with Generally Asymmetric Unit Cells6
First‐Principles Study of 3d Transition Metal Atoms Doped Ni13 Cluster as Efficient Electrocatalyst for Nitrogen Reduction Reaction6
Data‐Driven Investigation of the Synthesizability and Bandgap of Double Perovskite Halides6
A Simulation Model for Narrow Band Gap Ferroelectric Materials6
Stable Metallicity of Low Dimentional WCrC Derivatives: A First‐Principles Study6
Energy Level Diagram of 3d2 Configuration in Tetrahedral Crystal Field and Its Applications to Cr4 + /Mn5 + ‐Doped Luminescent Materials6
Simulation on Effects of Injection Parameters on CO2 Enhanced Gas Recovery in a Heterogeneous Natural Gas Reservoir6
Free H‐Bonding Interaction Sites in Rigid‐Chain Polymers and Their Filling Approach: A Molecular Dynamics Simulation Study6
Photonic Band Gap Material Topological Design at Specified Target Frequency6
A First‐Principles Study on ABBr3 (A = Cs, Rb, K, Na; B = Ge, Sn) Halide Perovskites for Photovoltaic Applications6
Molecular Modeling of Ionic Liquids: Force‐Field Validation and Thermodynamic Perspective from Large‐Scale Fast‐Growth Solvation Free Energy Calculations6
Assessment of the Performance of Optimally Tuned Range‐Separated Hybrid Functionals for Nuclear Magnetic Shielding Calculations6
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
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
Flexoelectric Poling of Functionally Graded Ferroelectric Materials6
Tunable Electronic Properties and Potential Applications of BSe/XS2 (X=Mo, W) van der Waals Heterostructures6
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
Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)6
Toward Structural Learning and Enhanced YOLOv4 Network for Object Detection in Optical Remote Sensing Images6
Device Simulation of Ag2SrSnS4 and Ag2SrSnSe4 Based Thin‐Film Solar Cells from Scratch6
An Analytical Model for Sb2Se3 Thin‐Film Solar Cells by Considering Current‐Voltage Distortion6
Judd–Ofelt Parametrization from the Emission Spectrum of Pr3+ Doped Materials: Theory, Application Software, and Demonstration on Pr3+ Doped YF3 and LaF35
Tunable Electronic Properties of Novel 2D Janus MSiGeN4 (M = Ti, Zr, Hf) Monolayers by Strain and External Electric Field5
Identifying an Alternative Hydride Transfer Pathway for CO2 Reduction on CdTe(111) and CuInS2(112) Surfaces5
5
Deep Mining of Subtle Differences in Cell Morphology via Deep Learning5
Deep Transfer Learning: A Fast and Accurate Tool to Predict the Energy Levels of Donor Molecules for Organic Photovoltaics5
Theoretical Study on Understanding the Effects of Core Structure and Energy Level Tuning on Efficiency of Nonfullerene Acceptors in Organic Solar Cells5
Density Functional Theory‐Based Calculations for 2D Hexagonal Lanthanide Metals5
Off‐Centered Last‐Passage Monte Carlo Algorithm for the Charge Density on a Flat Conducting Surface5
Feature Space of XRD Patterns Constructed by an Autoencoder5
Computational Assessment of Water Desalination Performance of Multi‐Walled Carbon Nanotubes5
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
Carbon Nanotube Reinforced Poly‐p‐Phenylene Terephthalamide Fibers for Toughness Improvement: A Molecular Dynamics Study5
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
The Compressive Strength Prediction for FRP‐Confined Concrete in Circular Columns by Applying the Normalized AlexNet‐ELM and the Advanced Red Fox Optimization Algorithm5
Innovation Quinary and n‐Value toward Fuzzy Logic QCA Cell Design5
A Precisely‐Controlled Multichannel Phononic Crystal Resonant Cavity5
Magnetic Response of Magnetoactive Elastomers with Allowance for Slippage at the Particle‐Matrix Interfaces5
Computational Modeling for Intelligent Surface Plasmon Resonance Sensor Design and Experimental Schemes for Real‐Time Plasmonic Biosensing: A Review5
Real‐Time and Image‐Based AQI Estimation Based on Deep Learning5
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 Approach5
Differential Hydration of Ice‐Binding Surface of Globular and Hyperactive Antifreeze Proteins5
Phase‐Field Simulations of the Morphology Formation in Evaporating Crystalline Multicomponent Films5
Superior p‐Type Surface Doping of Cubic Boron Nitride via MoO3 Adsorption5
Beyond Tolerance Factor: Using Deep Learning for Prediction Formability of ABX3 Perovskite Structures5
Electronic Structure, Bonding, and Stability of Boron Subphthalocyanine Halides and Pseudohalides5
London Dispersion‐Corrected Density Functionals Applied to van der Waals Stacked Layered Materials: Validation of Structure, Energy, and Electronic Properties5
Inelastic Tunnel Transport and Nanoscale Junction Thermoelectricity with Varying Electrode Topology5
Universal Transparent Artificial Neural Network‐Based Fault Section Diagnosis Models for Power Systems5
Optimal Design and Performance Analysis of Thermoelectric Power Generation Device Based on Multi‐Objective Genetic Algorithm5
Quantum Dynamics Simulations on the Adsorption Mechanism of Reducing and Oxidizing Gases on the CH3NH3PbI3 Surface5
Spin‐Dependent Electronic Structure and Magnetic Properties of 2D JANUS Mn2CFCl/CuBiP2Se6 Van Der Waals Multiferroic Heterostructures5
Bandgap Engineering of Cesium Lead Halide Perovskite CsPbBr3 through Cu Doping5
Leveraging Anisotropy for Coupled Optimization of Thermal Transport and Light Transmission in Micro‐Structured Materials for High‐Power Laser Applications5
XERUS: An Open‐Source Tool for Quick XRD Phase Identification and Refinement Automation5
Persistent‐Homology‐Based Microstructural Optimization of Materials Using t‐Distributed Stochastic Neighbor Embedding4
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