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cond-mat.mtrl-sci2026
A Dataset of Equilibrium State Configurations of Adsorption in Zeolites
Marko Petković, Rachna Ramesh, Vlado Menkovski +1
Zeolites are crystalline nanoporous materials widely used in adsorption, separation, and catalytic processes. Molecular simulations are commonly used to predict adsorption properti…
cond-mat.mtrl-sci2025
Enhancing Direct Air Capture through Potassium Carbonate Doping of Activated Carbons
N. van Dongen, A. J. F. van Hoof, S. Calero +1
Direct air capture of carbon dioxide (CO) is one of the most promising strategies to mitigate rising atmospheric CO levels. Among various techniques, adsorption using porou…
cond-mat.mtrl-sci2025
Symmetry-Informed Graph Neural Networks for Carbon Dioxide Isotherm and Adsorption Prediction in Aluminum-Substituted Zeolites
Marko PetkoviÄ, José-Manuel Vicent Luna, El\=ıza Beate Dinne +2
Accurately predicting adsorption properties in nanoporous materials using Deep Learning models remains a challenging task. This challenge becomes even more pronounced when attempti…