Advanced Theory and Simulations

(The TQCC of Advanced Theory and Simulations is 14. The table below lists those papers that are above that threshold based on CrossRef citation counts. The publications cover those that have been published in the past four years, i.e., from 2019-05-01 to 2023-05-01.)
The Hiphive Package for the Extraction of High‐Order Force Constants by Machine Learning138
Topology Optimization of Photonic and Phononic Crystals and Metamaterials: A Review76
Machine‐Learning Designs of Anisotropic Digital Coding Metasurfaces73
ICET – A Python Library for Constructing and Sampling Alloy Cluster Expansions62
Deep Learning Reveals Underlying Physics of Light–Matter Interactions in Nanophotonic Devices56
Computational Modeling of Nanoparticle Coalescence50
Energy Landscapes for Proteins: From Single Funnels to Multifunctional Systems48
Soft Matter Informatics: Current Progress and Challenges47
A Bayesian Approach to Predict Solubility Parameters46
Superior Sensing Properties of Black Phosphorus as Gas Sensors: A Case Study on the Volatile Organic Compounds46
Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using Complementary DFT and Machine Learning Approaches46
Machine Learning Augmented Discovery of Chalcogenide Double Perovskites for Photovoltaics43
Predictions of Thermo‐Mechanical Properties of Cross‐Linked Polyacrylamide Hydrogels Using Molecular Simulations40
Energy Absorption Properties of Periodic and Stochastic 3D Lattice Materials39
Origin of Photocurrent and Voltage Losses in Organic Solar Cells38
The Use of Deep Learning to Fast Evaluate Organic Photovoltaic Materials36
Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials35
Multireference Approaches to Spin‐State Energetics of Transition Metal Complexes Utilizing the Density Matrix Renormalization Group35
Schottky Contact in Monolayer WS 2 Field‐Effect Transistors34
Structure and Transport Properties of Water and Hydrated Ions in Nano‐Confined Channels33
Molecular Dynamics Simulations of the “Breathing” Phase Transformation of MOF Nanocrystallites33
Multiscale Modeling and Simulation of Nano‐Carriers Delivery through Biological Barriers—A Review32
Effect of Constituent Materials on Composite Performance: Exploring Design Strategies via Machine Learning32
Fundamentals and Applications of Chalcogenide Phase‐Change Material Photonics32
Multifunctional and Multiband Fractal Metasurface Based on Inter‐Metamolecular Coupling Interaction30
Atomic Nb Anchoring on Graphdiyne as a New Potential Electrocatalyst for Nitrogen Fixation: A Computational View30
Machine Learning Stability and Bandgaps of Lead‐Free Perovskites for Photovoltaics28
Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo/Molecular Dynamics Schemes27
Accuracy and Precision of Alchemical Relative Free Energy Predictions with and without Replica‐Exchange26
Electrocatalytic Reduction of Carbon Dioxide to Methane on Single Transition Metal Atoms Supported on a Defective Boron Nitride Monolayer: First Principle Study26
All‐Optical Switchable Vanadium Dioxide Integrated Coding Metasurfaces for Wavefront and Polarization Manipulation of Terahertz Beams26
Unraveling Photocatalytic Mechanism and Selectivity in PET‐RAFT Polymerization25
Selecting Appropriate Clustering Methods for Materials Science Applications of Machine Learning25
Predicting Thermal Properties of Crystals Using Machine Learning25
Molecular Dynamics of Open Systems: Construction of a Mean‐Field Particle Reservoir24
Toroidal Dipole Resonances in All‐Dielectric Oligomer Metasurfaces24
The Molecular Surface Property Approach: A Guide to Chemical Interactions in Chemistry, Medicine, and Material Science23
The Ab Initio Calculations on the Areal Specific Resistance of Li‐Metal/Li 7 La 3 Zr 2 O 22
Machine Learning–Based Charge Transport Computation for Pentacene22
Variational Quantum Simulation for Quantum Chemistry21
Identification of High‐Performance Single‐Atom MXenes Catalysts for Low‐Temperature CO Oxidation21
Dual‐Band Terahertz Auto‐Focusing Airy Beam Based on Single‐Layer Geometric Metasurfaces with Independent Complex Amplitude Modulation at Each Wavelength21
Materials‐Informatics‐Assisted High‐Yield Synthesis of 2D Nanomaterials through Exfoliation21
Controllable Polarization Rotator with Broadband High Transmission Using All‐Dielectric Metasurfaces21
Optoelectronic Device Simulations Based on Macroscopic Maxwell–Bloch Equations21
Millimeter‐Wave Digital Coding Metasurfaces Based on Nematic Liquid Crystals20
Understanding the Potential of 2D Ga 2 O 3 in Flexible Optoelectronic Devices: Impact of Uniaxial Strain and Electric Field20
Broadband Spin‐Driven Anomalous Surface Plasmon Polariton Steering via V‐Shaped Aperture Metasurfaces19
Novel Porous Boron Nitride Nanosheet with Carbon Doping: Potential Metal‐Free Photocatalyst for Visible‐Light‐Driven Overall Water Splitting19
Appropriate Nonlocal Hydrodynamic Models for the Characterization of Deep‐Nanometer Scale Plasmonic Scatterers19
Machine Learning Coupled Multi‐Scale Modeling for Redox Flow Batteries19
Silver Oxalate: Mechanical Properties and Extreme Negative Mechanical Phenomena18
Alternation of Singlet and Triplet States in Carbon‐Based Chain Molecules and Its Astrochemical Implications: Results of an Extensive Theoretical Study18
Unusual Fermi‐Level Pinning and Ohmic Contact at Monolayer Bi 2 O 2 Se–Metal Interface18
Comparative Analysis of Protein Hydration from MD simulations with Additive and Polarizable Force Fields17
Quasi‐Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework17
General Resolution Enhancement Method in Atomic Force Microscopy Using Deep Learning17
Materials Databases: The Need for Open, Interoperable Databases with Standardized Data and Rich Metadata17
Design of Atomically Precise Nanoscale Negative Differential Resistance Devices17
Artificial Neural Network Approach to Predict the Elastic Modulus from Dynamic Mechanical Analysis Results17
A Review on Modeling Techniques of Cementitious Materials under Different Length Scales: Development and Future Prospects16
Palladium Dimer Supported on Mo 2 CO 2 (MXene) for Direct Methane to Methanol Conversion16
The Giant SALR Cluster Fluid: A Review16
Experiment‐Oriented Materials Informatics for Efficient Exploration of Design Strategy and New Compounds for High‐Performance Organic Anode16
Isotropic “Quasi‐Fluid” Metamaterials Designed by Topology Optimization15
High‐Throughput Screening of Metal Organic Frameworks as Fillers in Mixed Matrix Membranes for Flue Gas Separation15
A New Pathology in the Simulation of Chaotic Dynamical Systems on Digital Computers15
Benchmarking Computational Alchemy for Carbide, Nitride, and Oxide Catalysts15
H‐/dT‐MoS2‐on‐MXene Heterostructures as Promising 2D Anode Materials for Lithium‐Ion Batteries: Insights from First Principles15
A Percolation Model for Piezoresistivity in Conductor–Polymer Composites14
The Role of Graphene in Enhancing the Material Properties of Thermosetting Polymers14
Molecular Engineering of Superplasticizers for Metakaolin‐Portland Cement Blends with Hierarchical Machine Learning14
Polarization Multiplexing Hologram Realized by Anisotropic Digital Metasurface14
Real‐Time Simulation of Nonequilibrium Nanocrystal Transformations14
Tribo‐Induced Structural Transformation and Lubricant Dissociation at Amorphous Carbon–Alpha Olefin Interface14