Open AccessTransition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems
Author(s) -
Martina Stella,
Kritam Thapa,
Luigi Genovese,
Laura E. Ratcliff
Publication year - 2022
Publication title -
journal of chemical theory and computation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.001
H-Index - 185
eISSN - 1549-9626
pISSN - 1549-9618
DOI - 10.1021/acs.jctc.1c00548
Subject(s) - time dependent density functional theory , density functional theory , excited state , excitation , physics , atomic orbital , computer science , materials science , statistical physics , atomic physics , quantum mechanics , electron
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