Open AccessA comparison of three DFT exchange–correlation functionals and two basis sets for the prediction of the conformation distribution of hydrated polyglycine
Author(s) -
Ying Yuan,
Feng Wang
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 - 10.1063/5.0059669
Subject(s) - basis (linear algebra) , basis set , density functional theory , chemistry , computational chemistry , matching (statistics) , statistical physics , distribution (mathematics) , thermodynamics , glycine , molecular physics , materials science , mathematics , physics , mathematical analysis , amino acid , geometry , statistics , biochemistry
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