Open AccessElucidating the Interaction of CO2 in the Giant Metal–Organic Framework MIL-100 through Large-Scale Periodic Ab Initio Modeling
Author(s) -
Maddalena D’Amore,
Bartolomeo Civalleri,
Ian J. Bush,
Elisa Albanese,
Matteo Ferrabone
Publication year - 2019
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.9b06533
Subject(s) - ab initio , metal organic framework , density functional theory , atom (system on chip) , ab initio quantum chemistry methods , crystal structure , materials science , dispersion (optics) , adsorption , computational chemistry , chemistry , chemical physics , physics , molecule , crystallography , computer science , quantum mechanics , embedded system
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