Statistics makes a difference: machine learning adsorption dynamics of functionalized cyclooctyne on Si(001) at DFT accuracy

Digital Discovery 2026 Open access

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Authors: Hendrik Weiske, Rhyan Barrett, Ralf Tonner, Patrick Melix, Julia Westermayr
DOI: 10.1039/d5dd00420a
Cited by: 4
References: 85

Abstract

The interpretation of experiments on reactive semiconductor surfaces requires statistically significant sampling of molecular dynamics, but conventional ab initio methods are limited due to prohibitive computational costs.

Fields of Study & Subjects

Advanced Chemical Physics Studies Machine Learning in Materials Science Semiconductor materials and devices

Publication details

Journal / source
Digital Discovery
Publisher
Royal Society of Chemistry (RSC)
Volume
5
Issue
4
Pages
1501–1509
Publication date
1 January 2026
Language
EN