Open AccessLarge-Scale Refinement of Metal−Organic Framework Structures Using Density Functional Theory
Author(s) -
Dalar Nazarian,
Jeffrey S. Camp,
Yongchul G. Chung,
Randall Q. Snurr,
David S. Sholl
Publication year - 2016
Publication title -
chemistry of materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.741
H-Index - 375
eISSN - 1520-5002
pISSN - 0897-4756
DOI - 10.1021/acs.chemmater.6b04226
Subject(s) - density functional theory , nanoporous , metal organic framework , materials science , adsorption , crystal structure prediction , crystal structure , work (physics) , monte carlo method , chemical physics , computational chemistry , nanotechnology , thermodynamics , chemistry , crystallography , physics , mathematics , statistics
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