Open AccessBenchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites
Author(s) -
Daniel SchwalbeKoda,
Rafael GómezBombarelli
Publication year - 2021
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/5.0044927
Subject(s) - binding energy , density functional theory , binding affinities , benchmarking , benchmark (surveying) , zeolite , molecular dynamics , energy minimization , computational chemistry , computer science , materials science , nanotechnology , computational science , chemistry , physics , catalysis , atomic physics , biochemistry , receptor , geodesy , geography , marketing , business
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