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Titanium dioxide as the most used photocatalyst for water purification: An overview
Titanium dioxide (TiO2), one of the most frequently used materials in general, has emerged
as an excellent photocatalytic material for environmental applications. In this review …
as an excellent photocatalytic material for environmental applications. In this review …
Applying machine learning to rechargeable batteries: from the microscale to the macroscale
Emerging machine learning (ML) methods are widely applied in chemistry and materials
science studies and have led to a focus on data‐driven research. This Minireview …
science studies and have led to a focus on data‐driven research. This Minireview …
Cation disorder engineering yields AgBiS2 nanocrystals with enhanced optical absorption for efficient ultrathin solar cells
Strong optical absorption by a semiconductor is a highly desirable property for many
optoelectronic and photovoltaic applications. The optimal thickness of a semiconductor …
optoelectronic and photovoltaic applications. The optimal thickness of a semiconductor …
Quantum machine learning for chemistry and physics
Machine learning (ML) has emerged as a formidable force for identifying hidden but
pertinent patterns within a given data set with the objective of subsequent generation of …
pertinent patterns within a given data set with the objective of subsequent generation of …
[HTML][HTML] High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration
With the goal of accelerating the design and discovery of metal–organic frameworks (MOFs)
for electronic, optoelectronic, and energy storage applications, we present a dataset of …
for electronic, optoelectronic, and energy storage applications, we present a dataset of …
Range-separated hybrid functionals for accurate prediction of band gaps of extended systems
In this work, we systematically evaluate the accuracy in band gap prediction of range-
separated hybrid functionals on a large set of semiconducting and insulating materials and …
separated hybrid functionals on a large set of semiconducting and insulating materials and …
Strong absorption and ultrafast localisation in NaBiS2 nanocrystals with slow charge-carrier recombination
IV-VI2 ternary chalcogenides are gaining attention as earth-abundant, nontoxic, and air-
stable absorbers for photovoltaic applications. However, the semiconductors explored thus …
stable absorbers for photovoltaic applications. However, the semiconductors explored thus …
Application of machine learning for advanced material prediction and design
CH Chan, M Sun, B Huang - EcoMat, 2022 - Wiley Online Library
In material science, traditional experimental and computational approaches require
investing enormous time and resources, and the experimental conditions limit the …
investing enormous time and resources, and the experimental conditions limit the …
High-quality data enabling universality of band gap descriptor and discovery of photovoltaic perovskites
Extensive machine-learning-assisted research has been dedicated to predicting band gaps
for perovskites, driven by their immense potential in photovoltaics. Yet, the effectiveness is …
for perovskites, driven by their immense potential in photovoltaics. Yet, the effectiveness is …
Theoretical investigations of structural, electronic, optical and thermoelectric properties of oxide halide perovskite ACoO3 (A= Nd, Pr or La)
Perovskite oxides have emerged as promising alternatives for photovoltaic devices due to
their astonishing optoelectronic properties. Nevertheless, a density functional theory study …
their astonishing optoelectronic properties. Nevertheless, a density functional theory study …