Methods and applications of machine learning in computational design of optoelectronic semiconductors

X Yang, K Zhou, X He, L Zhang - Science China Materials, 2024 - Springer
The development of high-throughput computation and materials databases has laid the
foundation for the emergence of data-driven machine learning methods in recent years …

[HTML][HTML] Data driven high quantum yield halide perovskite phosphors design and fabrication

H Mai, X Wen, X Li, NSL Dissanayake, X Sun, Y Lu… - Materials Today, 2024 - Elsevier
The outstanding emission of halide perovskites make them ideal candidates for white
emission light-emitting diodes (LEDs) for lighting applications. However, many perovskites …

AI-driven inverse design of materials: Past, present and future

XQ Han, XD Wang, MY Xu, Z Feng, BW Yao… - Chinese Physics …, 2024 - iopscience.iop.org
The discovery of advanced materials is the cornerstone of human technological
development and progress. The structures of materials and their corresponding properties …

Shining light on hybrid perovskites for photoelectrochemical solar to fuel conversion

S Shukla, V Jose, N Mathews - EES Catalysis, 2024 - pubs.rsc.org
Hybrid halide perovskites (HaPs) represent a class of material with excellent optoelectronic
properties providing distinct avenues for disruptive photo (-electro) catalytic technologies …

Advances in perovskite-based photovoltaics and photocatalysis: a journey fueled by ChemComm

H Mai, RA Caruso - Chemical Communications, 2024 - pubs.rsc.org
We are currently facing two related, critical challenges–the need for increasing energy
production and the environmental issues associated with the production of this energy. Thus …

Theoretical exploration of CO2 photocatalytic reduction using single atom gold nanoparticles (Au0) modified SrTi0. 875Hf0. 125O3

Y Cai, C Chen, F Chen, S Wang, Z Zhang, S Gao… - Journal of …, 2024 - Elsevier
As a promising photocatalytic CO 2 reduction material, SrTiO 3 (STO) still faces many
drawbacks. In order to further improve its photocatalytic efficiency, this article explores the …

[HTML][HTML] Optimal solutions and control strategies for photocatalytic conversion of toluene

L **g, H Wang, Z Li, P Li, Q Gao, J Hu - Resources Chemicals and …, 2024 - Elsevier
Toluene is widely used as a raw material for many chemical products/pharmaceutical
intermediates and as a solvent in many chemical and manufacturing industries. The …

Rapid Design of Efficient Mn3O4‐Based Photocatalysts by Machine Learning and Density Functional Theory Calculations

H Mai, X Li, TC Le, SP Russo… - Advanced Energy …, 2025 - Wiley Online Library
The development of efficient photocatalysts for visible‐light‐driven pollutant degradation
contributes to sustainable and green solutions to environmental challenges. However …

[HTML][HTML] Selective heterogeneous photocatalytic activation for toluene oxidation: recent advances, challenges and perspective

S Gao, L Bai, T Gan, B Wang - Chemical Synthesis, 2025 - oaepublish.com
The conversion of toluene into high-value products without generating undesired CO 2
remains a critical challenge. Selective oxidation of toluene under visible light irradiation has …

AI-driven inverse design of materials: Past, present and future

H **ao-Qi, X Meng-Yuan, F Zhen, Y Bo-Wen… - Chin. Phys. Lett …, 2025 - cpl.iphy.ac.cn
The discovery of advanced materials is the cornerstone of human technological
development and progress. The structures of materials and their corresponding properties …