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physics.chem-ph2025★ 2 cited
The Ridge Integration Method and its Application to Molecular Sieving, Demonstrated for Gas Purification via Graphdiyne Membranes
Christian W. Binder, Johannes K. Krondorfer, Andreas W. Hauser
Eyring theory provides a convenient approximation to the rate of a chemical reaction, as it uses only local information evaluated near extremal points of a given potential energy s…
physics.chem-ph2025★ 4 cited
Symmetry- and Gradient-enhanced Gaussian Process Regression for the Active Learning of Potential Energy Surfaces in Porous Materials
Johannes K. Krondorfer, Christian W. Binder, Andreas W. Hauser
The theoretical investigation of gas adsorption, storage, separation, diffusion and related transport processes in porous materials relies on a detailed knowledge of the potential…