Comprehensive sampling of coverage effects in catalysis by leveraging generalization in neural network models

• المؤلفون الرئيسيون: Schwalbe-Koda, Daniel, Govindarajan, Nitish, Varley, Joel B.
• مؤلفون آخرون: School of Chemistry, Chemical Engineering and Biotechnology
• التنسيق: مقال
• اللغة: English
• منشور في: 2025
• الموضوعات: Chemistry; Neural Network; Molecular Dynamics
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/182173
• المؤسسة: Nanyang Technological University

Sampling high-coverage configurations and predicting adsorbate-adsorbate interactions on surfaces are highly relevant to understand realistic interfaces in heterogeneous catalysis. However, the combinatorial explosion in the number of adsorbate configurations among diverse site environments presents...