Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 2024
DOI: 10.1039/d4cp00467a
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Incorporating solvent effects in DFT: insights from cation exchange in faujasites
Journal article published in 2024 by
An T. Ta 
,
Ayoub Daouli ,
R. Seaton Ullberg ,
Eric Fonseca ,
Vanessa Proust ,
Agnès Grandjean ,
Richard G. Hennig ,
Hans-Conrad zur Loye ,
Michael Badawi ,
Simon R. Phillpot
,
Ayoub Daouli ,
R. Seaton Ullberg ,
Eric Fonseca ,
Vanessa Proust ,
Agnès Grandjean ,
Richard G. Hennig ,
Hans-Conrad zur Loye ,
Michael Badawi ,
Simon R. Phillpot
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Abstract
Investigation of solvation effects emphasizes the importance of including explicit and implicit solvent for accurate DFT predictions on ion exchange.