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Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26978
Abstract: The necessity of the recent incorporation of new external variables in the context of conceptual DFT (CDFT) is discussed based on the ever‐increasing portfolio of experimental reaction conditions in the endeavor of experimentalists to synthesize…
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Keywords:
chemistry;
density functional;
external fields;
fields conceptual ... See more keywords