Open AccessFirst-Principles Grand-Canonical Simulations of Water Adsorption in Proton-Exchanged Zeolites
Author(s) -
Peng Bai,
Matthew Neurock,
J. Ilja Siepmann
Publication year - 2021
Publication title -
the journal of physical chemistry c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.401
H-Index - 289
eISSN - 1932-7455
pISSN - 1932-7447
DOI - 10.1021/acs.jpcc.0c10104
Subject(s) - hydronium , adsorption , zeolite , molecular dynamics , molecule , chemistry , solvation , chemical physics , catalysis , proton , computational chemistry , chemical engineering , organic chemistry , physics , engineering , quantum mechanics
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