Open AccessAutomated versus Chemically Intuitive Deconvolution of Density Functional Theory (DFT)-Based Gas-Phase Errors in Nitrogen Compounds
Author(s) -
Ricardo UrregoOrtiz,
Santiago Builes,
Federico CalleVallejo
Publication year - 2022
Publication title -
industrial and engineering chemistry research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.878
H-Index - 221
eISSN - 1520-5045
pISSN - 0888-5885
DOI - 10.1021/acs.iecr.2c02111
Subject(s) - deconvolution , density functional theory , gas phase , nitrogen , phase (matter) , chemistry , biological system , computer science , computational chemistry , algorithm , organic chemistry , biology
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