DOE OSTI · 2578298
Incorporating solvent effects in DFT: insights from cation exchange in faujasites
Abstract
Investigation of solvation effects emphasizes the importance of including explicit and implicit solvent for accurate DFT predictions on ion exchange.
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Ta, An (ORCID:0000000227678343), Daouli, Ayoub (ORCID:0000000244025467), Ullberg, R. (ORCID:0000000151381833), Fonseca, Eric (ORCID:0000000343337650), Proust, Vanessa (ORCID:0000000285587167), Grandjean, Agnès (ORCID:0000000238152144), Hennig, Richard (ORCID:0000000349337686), zur Loye, Hans-Conrad (ORCID:0000000173519098), Badawi, Michael (ORCID:0000000235044180), Phillpot, Simon (ORCID:0000000277746535). 2024-01-01. Incorporating solvent effects in DFT: insights from cation exchange in faujasites. https://doi.org/10.1039/d4cp00467a
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