3 papers
physics.chem-ph2025
AI-assisted prediction of catalytically reactive hotspots in nanoalloys
Jolla Kullgren, Peter Broqvist, Ageo Meier de Andrade +3
Nanoalloys offer a unique opportunity to tailor chemical properties through changes in composition, shape, and size. However, this flexibility introduces complexity that challenges…
physics.chem-ph2024
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang +85
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much…
cond-mat.mtrl-sci2021
Using DFTB to Model Photocatalytic Anatase-Rutile TiO Nanocrystalline Interfaces and their Band Alignment
Verena Kristin Gupta, Bálint Aradi, Kyoung Kweon +4
Band alignment effects of anatase and rutile nanocrystals in TiO powders lead to an electron hole separation, increasing the photo catalytic efficiency of these powders. While…