Applications of machine learning in surfaces and interfaces

Chemical Physics Reviews, Journal Year: 2025, Volume and Issue: 6(1)

Published: March 1, 2025

Surfaces and interfaces play key roles in chemical material science. Understanding physical processes at complex surfaces is a challenging task. Machine learning provides powerful tool to help analyze accelerate simulations. This comprehensive review affords an overview of the applications machine study systems materials. We categorize into following broad categories: solid–solid interface, solid–liquid liquid–liquid surface solid, liquid, three-phase interfaces. High-throughput screening, combined first-principles calculations, force field accelerated molecular dynamics simulations are used rational design such as all-solid-state batteries, solar cells, heterogeneous catalysis. detailed information on for

Language: Английский

Theoretical investigation of structural and electronic properties and water splitting electrocatalytic performance of TM-decorated (TM = Mn, Fe, Co, and Ni) biphenylene monolayers

Structural Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 30, 2024

Language: Английский