Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns

Hoffmann, Guillaume ; Guégan, Frédéric ; Labet, Vanessa ; Joubert, Laurent ; Chermette, Henry ; Morell, Christophe ; Tognetti, Vincent

Journal of computational chemistry, 2024-07, Vol.45 (20), p.1716-1726 [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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