5 citations · 10 across the 4 of their papers we have counts for
4 papers
Beyond the Training Domain: Robust Generative Transition State Models for Unseen Chemistry
Samir Darouich, Jacob W. Toney, Weiliang Luo +3
Transition states (TSs) govern the rates and outcomes of chemical reactions, making their accurate prediction a central challenge in computational chemistry. Although recent machin…
CO Adsorption Sites on Interstellar Water Ices Explored with Machine Learning Potentials. Binding energy distributions and snowline
Giulia M. Bovolenta, Germán Molpeceres, Kenji Furuya +2
Context. Carbon monoxide (CO) is arguably the most important molecule for interstellar organic chemistry. Its binding to amorphous solid water (ASW) ice regulates both diffusion an…
Superhydrogenation of indene at low temperatures
S. Haid, K. Gugeler, J. Kästner +1
The hydrogenation of polycyclic aromatic hydrocarbons (PAHs) is crucial to understanding molecular hydrogenation formation in the interstellar medium. This process also helps to el…
Diffusive vs. non-diffusive paths to interstellar hydrogen peroxide. A machine learning-based molecular dynamics study
Jan Poštulka, Petr Slavíček, Johannes Kästner +1
Context. Radical chemical reactions on cosmic dust grains play a crucial role in forming various chemical species. Among different radicals, the hydroxyl (OH) is one of the most im…