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High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Data from: High-throughput screening of inorganic compounds for dielectric and optical properties to enable the discovery of novel materials
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Molecular dynamic simulation and experimental study on vacuum decomposition of InP scrap
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Evaluating the performances of lead-free KSn0.5Ge0.5I3 perovskite solar cell using SCAPS-1D and machine learning approaches
inferred← citeshttps://doi.org/10.1016/j.vacuum.2021.110324openalex-snapshot
First-principles calculations of electronic, optical, phononic and thermodynamic properties of C40-type TMSi2 (TM = Cr, Mo, W) disilicides
inferred← citeshttps://doi.org/10.1016/j.wasman.2022.11.001openalex-snapshot
Sustainable safe and environmentally friendly process to recovery valuable materials from hazardous waste InP
inferred← citeshttps://doi.org/10.1016/j.xcrp.2024.102241openalex-snapshot
Discovery of high-performance dielectric materials with machine-learning-guided search
inferred← citeshttps://doi.org/10.1021/acs.cgd.3c00611openalex-snapshot
Electrical Conductivity Improvement of Point Defects in 4H-SiC
inferred← citeshttps://doi.org/10.1021/acs.chemmater.2c00755openalex-snapshot
Theory-Guided Exploration of the Sr2Nb2O7 System for Increased Dielectric and Piezoelectric Properties and Synthesis of Vanadium-Alloyed Sr2Nb2O7
inferred← citeshttps://doi.org/10.1021/acs.chemmater.3c01793openalex-snapshot
Crystal Structures and Phase Stability of the Li2S–P2S5System from First Principles
inferred← citeshttps://doi.org/10.1021/acs.chemmater.4c00576openalex-snapshot
Landscape of Thermodynamic Stabilities of A2BB′O6 Compounds
inferred← citeshttps://doi.org/10.1021/acs.chemmater.4c02929openalex-snapshot
Exploring Molecules with Low Viscosity: Using Physics-Based Simulations and De Novo Design by Applying Reinforcement Learning
inferred← citeshttps://doi.org/10.1021/acs.chemmater.6c00978openalex-snapshot
AI-Driven Inverse Design of Complex Oxide Thin Films for Semiconductor Devices: A Case Study of Hf–Zr–O
inferred← citeshttps://doi.org/10.1021/acs.iecr.5c03166openalex-snapshot
Generative Multiobjective Bayesian Optimization with Scalable Batch Evaluations for Sample-Efficient De Novo Molecular Design
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c00613openalex-snapshot
Predicting the Crystal Structures and Properties of Lithium–Carbon–Nitrogen Phases under Pressure
inferred← citeshttps://doi.org/10.1021/acs.jchemed.2c00640openalex-snapshot
Using Jupyter Tools to Design an Interactive Textbook to Guide Undergraduate Research in Materials Informatics
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00919openalex-snapshot
Pretraining Strategies for Structure Agnostic Material Property Prediction
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01676openalex-snapshot
Matini-Net: Versatile Material Informatics Research Framework for Feature Engineering and Deep Neural Network Design
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c01460openalex-snapshot
PSCG-Net: A Multiscale Crystal Graph Neural Network for Accelerated Materials Discovery
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00187openalex-snapshot
Rational Design of Deep Learning Networks Based on a Fusion Strategy for Improved Material Property Predictions
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c00994openalex-snapshot
Surface Oxygen Vacancy Formation Energy Calculations in 34 Orientations of β-Ga2O3 and θ-Al2O3
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c00797openalex-snapshot
Systematic Characterization on Optical and Phonon Properties of Cs[PbxSn1–x]I3 Alloyed Perovskites via First-Principles Modeling
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c03658openalex-snapshot
Long-Range Li-Ion 3D Diffusion in the High-Temperature Hexagonal Phase of LiBH4 Studied by 7Li Pulsed Field Gradient NMR and MD Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcc.3c03243openalex-snapshot
Computational Investigations of the Water Structure at the α-Al 2 O 3 (0001)–Water Interface
inferred← citeshttps://doi.org/10.1021/acs.jpcc.3c06505openalex-snapshot
Computational Understanding of Effect of Alkali Earth Metal Dopants on Dehydrogenation Thermodynamics of MgH 2 Nanoparticles
inferred← citeshttps://doi.org/10.1021/acs.jpcc.4c08372openalex-snapshot
Machine Learning-Assisted Dielectric Screening of Bismuth/Antimony-Based Compounds for Promising Optoelectronic Semiconductors
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b11279openalex-snapshot
Density Functional Theory Calculations of Oxygen Vacancy Formation and Subsequent Molecular Adsorption on Oxide Surfaces
inferred← citeshttps://doi.org/10.1021/acs.jpclett.4c00100openalex-snapshot
Physics-Guided Dual Self-Supervised Learning for Structure-Based Material Property Prediction
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b02333openalex-snapshot
Descriptor-Based Approach for the Prediction of Cation Vacancy Formation Energies and Transition Levels
inferred← citeshttps://doi.org/10.1021/acs.langmuir.3c02376openalex-snapshot
Computational Modulation in Electronic Structures of Halide Perovskites via Element/Dopant/Phase
inferred← citeshttps://doi.org/10.1021/acs.langmuir.5c02402openalex-snapshot
Critical Influence of Morphology Regulation on the Piezocatalytic Mechanism in SnSe
inferred← citeshttps://doi.org/10.1021/acsaelm.3c01198openalex-snapshot
Thermoelectric Properties of the Chalcopyrite Solid Solutions ZnGe1–xSnxP2
inferred← citeshttps://doi.org/10.1021/acsaem.6c00044openalex-snapshot
Spectroscopic Limited Maximum Efficiency-First Progressive Screening of Halide Double Perovskites via First Principle-Constrained Machine Learning
inferred← citeshttps://doi.org/10.1021/acsaem.6c01190openalex-snapshot
Oxypnictide Anti-perovskite (Ca4Pn2– x N x )O and (Ca4– x Mg x )Pn2O (Pn = P, As; 0.125 ≤ x ≤ 0.25) Materials as Promising Candidates for Solar Fuel Generation: Rational Insights from DFT
inferred← citeshttps://doi.org/10.1021/acsami.3c06195openalex-snapshot
Accelerated Design of Ultra-High-Performance Aramid Copolymers via a High-Throughput Screening Approach
inferred← citeshttps://doi.org/10.1021/acsami.4c15356openalex-snapshot
Developing an Analysis Procedure and Dispersion Model for Pristine and W-Doped VO 2 Thin Films Using Density Functional Theory and Spectroscopic Ellipsometry
inferred← citeshttps://doi.org/10.1021/acsami.6c05353openalex-snapshot
From High-Throughput Screening to Generative Design: Artificial Intelligence-Driven Dielectric Materials Discovery
inferred← citeshttps://doi.org/10.1021/acsnano.2c08411openalex-snapshot
Big Data in a Nano World: A Review on Computational, Data-Driven Design of Nanomaterials Structures, Properties, and Synthesis
inferred← citeshttps://doi.org/10.1021/acsnano.5c12416openalex-snapshot
High-Throughput Computational Design of Inorganic Molecular Crystal-Based High-κ Dielectrics for Two-Dimensional Electronics
inferred← citeshttps://doi.org/10.1021/acsphotonics.5c02758openalex-snapshot
Normalized Descriptor for Unbiased Screening of Second-Order Nonlinear Optical Materials
inferred← citeshttps://doi.org/10.1021/jacs.2c08062openalex-snapshot
Functional-Unit-Based Material Design: Ultralow Thermal Conductivity in Thermoelectrics with Linear Triatomic Resonant Bonds
inferred← citeshttps://doi.org/10.1038/s41378-023-00489-0openalex-snapshot
Low-temperature processing of screen-printed piezoelectric KNbO3 with integration onto biodegradable paper substrates
inferred← citeshttps://doi.org/10.1038/s41467-023-41293-8openalex-snapshot
Synergistic correlated states and nontrivial topology in coupled graphene-insulator heterostructures
inferred← citeshttps://doi.org/10.1038/s41467-024-50216-0openalex-snapshot
Anchoring PdOx clusters on defective alumina for improved catalytic methane oxidation
inferred← citeshttps://doi.org/10.1038/s41467-024-53864-4openalex-snapshot
High-throughput screening and machine learning classification of van der Waals dielectrics for 2D nanoelectronics
inferred← citeshttps://doi.org/10.1038/s41467-024-55254-2openalex-snapshot
Structural and electronic features enabling delocalized charge-carriers in CuSbSe2
inferred← citeshttps://doi.org/10.1038/s41524-020-00406-3openalex-snapshot
Benchmarking materials property prediction methods: the Matbench test set and Automatminer reference algorithm
inferred← citeshttps://doi.org/10.1038/s41524-020-0337-2openalex-snapshot
High-throughput density functional perturbation theory and machine learning predictions of infrared, piezoelectric, and dielectric responses
inferred← citeshttps://doi.org/10.1038/s41524-021-00545-1openalex-snapshot
Compositionally restricted attention-based network for materials property predictions
inferred← citeshttps://doi.org/10.1038/s41524-021-00639-wopenalex-snapshot
AtomSets as a hierarchical transfer learning framework for small and large materials datasets
inferred← citeshttps://doi.org/10.1038/s41524-022-00729-3openalex-snapshot
Distributed representations of atoms and materials for machine learning
inferred← citeshttps://doi.org/10.1038/s41524-022-00832-5openalex-snapshot
Identification of high-dielectric constant compounds from statistical design
inferred← citeshttps://doi.org/10.1038/s41524-022-00869-6openalex-snapshot
Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature
inferred← citeshttps://doi.org/10.1038/s41524-022-00921-5openalex-snapshot
Crystal twins: self-supervised learning for crystalline material property prediction
inferred← citeshttps://doi.org/10.1038/s41524-023-01086-5openalex-snapshot
AlphaMat: a material informatics hub connecting data, features, models and applications
inferred← citeshttps://doi.org/10.1038/s41524-023-01185-3openalex-snapshot
Structure-aware graph neural network based deep transfer learning framework for enhanced predictive analytics on diverse materials datasets
inferred← citeshttps://doi.org/10.1038/s41524-024-01316-4openalex-snapshot
Structure-based out-of-distribution (OOD) materials property prediction: a benchmark study
inferred← citeshttps://doi.org/10.1038/s41524-024-01450-zopenalex-snapshot
Dielectric tensor prediction for inorganic materials using latent information from preferred potential
inferred← citeshttps://doi.org/10.1038/s41524-024-01474-5openalex-snapshot
Deep reinforcement learning for inverse inorganic materials design
inferred← citeshttps://doi.org/10.1038/s41524-024-01486-1openalex-snapshot
Optimal pre-train/fine-tune strategies for accurate material property predictions
inferred← citeshttps://doi.org/10.1038/s41524-025-01808-xopenalex-snapshot
Known Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules
inferred← citeshttps://doi.org/10.1038/s41524-025-01938-2openalex-snapshot
Combining feature-based approaches with graph neural networks and symbolic regression for synergistic performance and interpretability
inferred← citeshttps://doi.org/10.1038/s41563-025-02272-0openalex-snapshot
Accelerated data-driven materials science with the Materials Project
inferred← citeshttps://doi.org/10.1038/s41597-019-0138-yopenalex-snapshot
High-throughput computation and evaluation of raman spectra
inferred← citeshttps://doi.org/10.1038/s41597-020-0418-6openalex-snapshot
High dielectric ternary oxides from crystal structure prediction and high-throughput screening
inferred← citeshttps://doi.org/10.1038/s41597-025-05396-9openalex-snapshot
Dataset of tensorial optical and transport properties of materials from the Wannier function method
inferred← citeshttps://doi.org/10.1038/s41598-018-27572-1openalex-snapshot
Computational screening of organic polymer dielectrics for novel accelerator technologies
inferred← citeshttps://doi.org/10.1038/s41598-018-33095-6openalex-snapshot
High-throughput ab initio calculations on dielectric constant and band gap of non-oxide dielectrics
inferred← citeshttps://doi.org/10.1038/s41598-024-75443-9openalex-snapshot
Adsorption performance of g-C3N4/graphene, and MIL-101(Fe)/graphene for the removal of pharmaceutical contaminants: a molecular dynamics simulation study
inferred← citeshttps://doi.org/10.1038/s42005-021-00742-wopenalex-snapshot
Combined experimental-theoretical study of electron mobility-limiting mechanisms in SrSnO3
inferred← citeshttps://doi.org/10.1038/sdata.2018.82openalex-snapshot
Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms
inferred← citeshttps://doi.org/10.1039/c9cp00755eopenalex-snapshot
Thermodynamics, kinetics and electronic properties of point defects in β-FeSi 2
inferred← citeshttps://doi.org/10.1039/c9nr05912aopenalex-snapshot
Nanoinformatics, and the big challenges for the science of small things
inferred← citeshttps://doi.org/10.1039/d0cp00972eopenalex-snapshot
High-throughput experimentation meets artificial intelligence: a new pathway to catalyst discovery
inferred← citeshttps://doi.org/10.1039/d1cp04702gopenalex-snapshot
Prediction of dielectric constants of ABO 3 -type perovskites using machine learning and first-principles calculations
inferred← citeshttps://doi.org/10.1039/d2cp04973bopenalex-snapshot
A semiconductor Sc 2 S 3 monolayer with ultrahigh carrier mobility for UV blocking filter application
inferred← citeshttps://doi.org/10.1039/d2dt03165eopenalex-snapshot
VUV-UV-vis photoluminescence, X-ray radioluminescence and energy transfer dynamics of Ce 3+ and Eu 2+ in Sr 2 MgSi 2 O 7
inferred← citeshttps://doi.org/10.1039/d3ce00922jopenalex-snapshot
Hybrid density functional theory calculations for surface damaged phosphate products of laser irradiated KDP crystals
inferred← citeshttps://doi.org/10.1039/d3cp01907aopenalex-snapshot
Strain-induced giant enhancement of anisotropic dielectric constant in layered nitrides SrHfN 2 and SrZrN 2
inferred← citeshttps://doi.org/10.1039/d3dd00093aopenalex-snapshot
The Liverpool materials discovery server: a suite of computational tools for the collaborative discovery of materials
inferred← citeshttps://doi.org/10.1039/d3dd00233kopenalex-snapshot
An equivariant graph neural network for the elasticity tensors of all seven crystal systems
inferred← citeshttps://doi.org/10.1039/d3ta04228fopenalex-snapshot
A perspective on the building blocks of a solid-state battery: from solid electrolytes to quantum power harvesting and storage
inferred← citeshttps://doi.org/10.1039/d4fd00092gopenalex-snapshot
Optical materials discovery and design with federated databases and machine learning
inferred← citeshttps://doi.org/10.1039/d4fd00096jopenalex-snapshot
Discovery of highly anisotropic dielectric crystals with equivariant graph neural networks
inferred← citeshttps://doi.org/10.1039/d4fd00174eopenalex-snapshot
Concluding remarks: Faraday Discussion on data-driven discovery in the chemical sciences
inferred← citeshttps://doi.org/10.1039/d5dd00019jopenalex-snapshot
Atomate2: modular workflows for materials science
inferred← citeshttps://doi.org/10.1039/d5ta10111eopenalex-snapshot
Structural effects of composition tuning in A-site disordered perovskite La 0.5 Li 0.5− x M x TiO 3 (M = Na, K) nanorods for fast interfacial transport for solid composite electrolyte design
inferred← citeshttps://doi.org/10.1039/d6cp02602hopenalex-snapshot
A physics-informed graph-ensemble framework for predicting structure-dependent dielectric properties
inferred← citeshttps://doi.org/10.1039/d6ta00306kopenalex-snapshot
Machine learning-guided screening of phase-stable high-entropy Na cathodes to enable EVs and low-cost charging storage systems
inferred← citeshttps://doi.org/10.1039/d6ta01332eopenalex-snapshot
Mechanistic insight into the effects of A-site doping in perovskite nanorods on interfacial Li-ion and Na-ion transport in polymer–perovskite composite electrolytes
inferred← citeshttps://doi.org/10.1039/d6ta02101hopenalex-snapshot
High-throughput screening of piezoelectric hybrid organic–inorganic perovskites via density-functional theory and machine learning
inferred← citeshttps://doi.org/10.1063/1.5144261openalex-snapshot
ABINIT: Overview and focus on selected capabilities
inferred← citeshttps://doi.org/10.1063/5.0012434openalex-snapshot
Machine learning 5d-level centroid shift of Ce3+ inorganic phosphors
inferred← citeshttps://doi.org/10.1063/5.0013136openalex-snapshot
Modeling the dielectric constants of crystals using machine learning
inferred← citeshttps://doi.org/10.1063/5.0027470openalex-snapshot
Optimizing Ohmic contacts to Nd-doped n-type SrSnO3
inferred← citeshttps://doi.org/10.1063/5.0065694openalex-snapshot
Entropy-based active learning of graph neural network surrogate models for materials properties
inferred← citeshttps://doi.org/10.1063/5.0158909openalex-snapshot
Engineering the electro-optic effect in HfO2 and ZrO2 through strain and polarization control
inferred← citeshttps://doi.org/10.1063/5.0171540openalex-snapshot
Gradient boosted and statistical feature selection workflow for materials property predictions
inferred← citeshttps://doi.org/10.1063/5.0180064openalex-snapshot
Phase transitions in HfO2 probed by first-principles computations
inferred← citeshttps://doi.org/10.1063/5.0180818openalex-snapshot
Inferring energy–composition relationships with Bayesian optimization enhances exploration of inorganic materials
inferred← citeshttps://doi.org/10.1063/5.0200791openalex-snapshot
Metallic barrier layer for Ag2S1−xSex inorganic ductile thermoelectric materials
inferred← citeshttps://doi.org/10.1063/5.0205532openalex-snapshot
Dielectric loss due to charged-defect acoustic phonon emission
inferred← citeshttps://doi.org/10.1063/5.0210811openalex-snapshot
Discovering ABO3-type perovskite with different dielectric constants via intelligent optimization algorithm
inferred← citeshttps://doi.org/10.1063/5.0223890openalex-snapshot
Accurate prediction of dielectric properties and bandgaps in materials with a machine learning approach
inferred← citeshttps://doi.org/10.1063/5.0315241openalex-snapshot
Stress-modulated ferroelectricity and dielectric response in HfO2
inferred← citeshttps://doi.org/10.1080/08927022.2023.2283539openalex-snapshot
ReaxFF study of the decarboxylation of methyl palmitate over binary metallic nickel-molybdenum catalysts
inferred← citeshttps://doi.org/10.1088/0256-307x/42/7/070706openalex-snapshot
Predicting Many Crystal Properties via an Adaptive Transformer-Based Framework
inferred← citeshttps://doi.org/10.1088/1361-6439/acbfc0openalex-snapshot
Material strategies to enhance the performance of piezoelectric energy harvesters based on lead-free materials
inferred← citeshttps://doi.org/10.1088/1361-648x/ac1280openalex-snapshot
Robust model benchmarking and bias-imbalance in data-driven materials science: a case study on MODNet
inferred← citeshttps://doi.org/10.1088/1361-648x/aca7aaopenalex-snapshot
Surface plasmons in anisotropic 3D gapped topological insulators
inferred← citeshttps://doi.org/10.1088/1402-4896/ae10eaopenalex-snapshot
Insights of micro-structural, optical, morphological, thermal, compositional and theoretical properties of SnS2 nanostructures
inferred← citeshttps://doi.org/10.1088/1674-1056/ab5fc5openalex-snapshot
Molecular dynamics simulation of atomic hydrogen diffusion in strained amorphous silica*
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