OOIR: Observatory of International Research

Papers

(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.)

Article	Citations
The Hiphive Package for the Extraction of High‐Order Force Constants by Machine Learning	138
Topology Optimization of Photonic and Phononic Crystals and Metamaterials: A Review	76
Machine‐Learning Designs of Anisotropic Digital Coding Metasurfaces	73
ICET – A Python Library for Constructing and Sampling Alloy Cluster Expansions	62
Deep Learning Reveals Underlying Physics of Light–Matter Interactions in Nanophotonic Devices	56
Computational Modeling of Nanoparticle Coalescence	50
Energy Landscapes for Proteins: From Single Funnels to Multifunctional Systems	48
Soft Matter Informatics: Current Progress and Challenges	47
A Bayesian Approach to Predict Solubility Parameters	46
Superior Sensing Properties of Black Phosphorus as Gas Sensors: A Case Study on the Volatile Organic Compounds	46
Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using Complementary DFT and Machine Learning Approaches	46
Machine Learning Augmented Discovery of Chalcogenide Double Perovskites for Photovoltaics	43
Predictions of Thermo‐Mechanical Properties of Cross‐Linked Polyacrylamide Hydrogels Using Molecular Simulations	40
Energy Absorption Properties of Periodic and Stochastic 3D Lattice Materials	39
Origin of Photocurrent and Voltage Losses in Organic Solar Cells	38
The Use of Deep Learning to Fast Evaluate Organic Photovoltaic Materials	36
Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials	35
Multireference Approaches to Spin‐State Energetics of Transition Metal Complexes Utilizing the Density Matrix Renormalization Group	35
Schottky Contact in Monolayer WS ₂ Field‐Effect Transistors	34
Structure and Transport Properties of Water and Hydrated Ions in Nano‐Confined Channels	33
Molecular Dynamics Simulations of the “Breathing” Phase Transformation of MOF Nanocrystallites	33
Multiscale Modeling and Simulation of Nano‐Carriers Delivery through Biological Barriers—A Review	32
Effect of Constituent Materials on Composite Performance: Exploring Design Strategies via Machine Learning	32
Fundamentals and Applications of Chalcogenide Phase‐Change Material Photonics	32
Multifunctional and Multiband Fractal Metasurface Based on Inter‐Metamolecular Coupling Interaction	30

Atomic Nb Anchoring on Graphdiyne as a New Potential Electrocatalyst for Nitrogen Fixation: A Computational View	30
Machine Learning Stability and Bandgaps of Lead‐Free Perovskites for Photovoltaics	28
Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo/Molecular Dynamics Schemes	27
Accuracy and Precision of Alchemical Relative Free Energy Predictions with and without Replica‐Exchange	26
Electrocatalytic Reduction of Carbon Dioxide to Methane on Single Transition Metal Atoms Supported on a Defective Boron Nitride Monolayer: First Principle Study	26
All‐Optical Switchable Vanadium Dioxide Integrated Coding Metasurfaces for Wavefront and Polarization Manipulation of Terahertz Beams	26
Unraveling Photocatalytic Mechanism and Selectivity in PET‐RAFT Polymerization	25
Selecting Appropriate Clustering Methods for Materials Science Applications of Machine Learning	25
Predicting Thermal Properties of Crystals Using Machine Learning	25
Molecular Dynamics of Open Systems: Construction of a Mean‐Field Particle Reservoir	24
Toroidal Dipole Resonances in All‐Dielectric Oligomer Metasurfaces	24
The Molecular Surface Property Approach: A Guide to Chemical Interactions in Chemistry, Medicine, and Material Science	23
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 Pentacene	22
Variational Quantum Simulation for Quantum Chemistry	21
Identification of High‐Performance Single‐Atom MXenes Catalysts for Low‐Temperature CO Oxidation	21
Dual‐Band Terahertz Auto‐Focusing Airy Beam Based on Single‐Layer Geometric Metasurfaces with Independent Complex Amplitude Modulation at Each Wavelength	21
Materials‐Informatics‐Assisted High‐Yield Synthesis of 2D Nanomaterials through Exfoliation	21
Controllable Polarization Rotator with Broadband High Transmission Using All‐Dielectric Metasurfaces	21
Optoelectronic Device Simulations Based on Macroscopic Maxwell–Bloch Equations	21
Millimeter‐Wave Digital Coding Metasurfaces Based on Nematic Liquid Crystals	20
Understanding the Potential of 2D Ga ₂ O ₃ in Flexible Optoelectronic Devices: Impact of Uniaxial Strain and Electric Field	20
Broadband Spin‐Driven Anomalous Surface Plasmon Polariton Steering via V‐Shaped Aperture Metasurfaces	19
Novel Porous Boron Nitride Nanosheet with Carbon Doping: Potential Metal‐Free Photocatalyst for Visible‐Light‐Driven Overall Water Splitting	19
Appropriate Nonlocal Hydrodynamic Models for the Characterization of Deep‐Nanometer Scale Plasmonic Scatterers	19
Machine Learning Coupled Multi‐Scale Modeling for Redox Flow Batteries	19
Silver Oxalate: Mechanical Properties and Extreme Negative Mechanical Phenomena	18
Alternation of Singlet and Triplet States in Carbon‐Based Chain Molecules and Its Astrochemical Implications: Results of an Extensive Theoretical Study	18
Unusual Fermi‐Level Pinning and Ohmic Contact at Monolayer Bi ₂ O ₂ Se–Metal Interface	18
Comparative Analysis of Protein Hydration from MD simulations with Additive and Polarizable Force Fields	17
Quasi‐Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework	17
General Resolution Enhancement Method in Atomic Force Microscopy Using Deep Learning	17
Materials Databases: The Need for Open, Interoperable Databases with Standardized Data and Rich Metadata	17
Design of Atomically Precise Nanoscale Negative Differential Resistance Devices	17
Artificial Neural Network Approach to Predict the Elastic Modulus from Dynamic Mechanical Analysis Results	17
A Review on Modeling Techniques of Cementitious Materials under Different Length Scales: Development and Future Prospects	16
Palladium Dimer Supported on Mo ₂ CO ₂ (MXene) for Direct Methane to Methanol Conversion	16
The Giant SALR Cluster Fluid: A Review	16
Experiment‐Oriented Materials Informatics for Efficient Exploration of Design Strategy and New Compounds for High‐Performance Organic Anode	16
Isotropic “Quasi‐Fluid” Metamaterials Designed by Topology Optimization	15
High‐Throughput Screening of Metal Organic Frameworks as Fillers in Mixed Matrix Membranes for Flue Gas Separation	15
A New Pathology in the Simulation of Chaotic Dynamical Systems on Digital Computers	15
Benchmarking Computational Alchemy for Carbide, Nitride, and Oxide Catalysts	15
H‐/dT‐MoS₂‐on‐MXene Heterostructures as Promising 2D Anode Materials for Lithium‐Ion Batteries: Insights from First Principles	15
A Percolation Model for Piezoresistivity in Conductor–Polymer Composites	14
The Role of Graphene in Enhancing the Material Properties of Thermosetting Polymers	14
Molecular Engineering of Superplasticizers for Metakaolin‐Portland Cement Blends with Hierarchical Machine Learning	14
Polarization Multiplexing Hologram Realized by Anisotropic Digital Metasurface	14
Real‐Time Simulation of Nonequilibrium Nanocrystal Transformations	14
Tribo‐Induced Structural Transformation and Lubricant Dissociation at Amorphous Carbon–Alpha Olefin Interface	14