Incorporating solvent effects in DFT: insights from cation exchange in faujasites-Reference-Cited by-同舟云学术

Incorporating solvent effects in DFT: insights from cation exchange in faujasites

Published:2024 Issue:20 Volume:26 Page:14561-14572
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ta An T.¹^ORCID,Daouli Ayoub²^ORCID,Ullberg R. Seaton¹^ORCID,Fonseca Eric¹^ORCID,Proust Vanessa³^ORCID,Grandjean Agnès³^ORCID,Hennig Richard G.¹^ORCID,zur Loye Hans-Conrad⁴^ORCID,Badawi Michael²^ORCID,Phillpot Simon R.¹^ORCID

Affiliation:

1. Department of Materials Science and Engineering, University of Florida, Gainesville, FL 32611, USA

2. Laboratoire Lorrain de Chimie Moléculaire L2CM, Université de Lorraine, CNRS, F-54000 Nancy, France

3. CEA, DES, ISEC, DMRC, Univ Montpellier, Marcoule, France

4. Center for Hierarchical Waste Form Materials and Department of Chemistry and Biochemistry, University of South Carolina, Columbia, South Carolina 29208, USA

Abstract

Investigation of solvation effects emphasizes the importance of including explicit and implicit solvent for accurate DFT predictions on ion exchange.

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP00467A

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