Open AccessModeling the α - and β -resorcinol phase boundary via combination of density functional theory and density functional tight-binding
Author(s) -
Cameron Cook,
Jessica L McKinley,
Gregory J. O. Beran
Publication year - 2021
Publication title -
journal of chemical physics online/the journal of chemical physics/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 - 10.1063/5.0044385
Subject(s) - density functional theory , phase boundary , castep , phonon , chemistry , thermodynamics , enthalpy , condensed matter physics , phase (matter) , computational chemistry , physics , quantum mechanics