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physics.chem-ph2026
PyCDFT: A Python-scriptable library for analytical evaluation of orbital conceptual density (matrix) functional theory
Bin Wang, Paul Geerlings, Paul W. Ayers +1
Conceptual density functional theory (CDFT) defines chemical reactivity descriptors as derivatives of the electronic energy with respect to the number of electrons and the external…
physics.chem-ph2026
Reactivity of Ambident Nucleophiles in Magnetic Fields: a Combined Conceptual DFT and Current-DFT Study
Bang C. Huynh, Meilani Wibowo-Teale, Andrew M. Wibowo-Teale +2
The influence of strong external magnetic fields (up to ) on the electronic structure and reactivity of ambident nucleophiles is investigated using the nitrite and thioc…