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Consequences of Curvature on Induced Magnetic Field: The Case of Helicenes
(Wiley-VCH Verlag, 2020)
Delocalized states in damaged DNA
(Sociedade Brasileira de Física, 2006)
Relation between bond order and delocalization index of QTAIM
(Elsevier, 2020)
Delocalization of vibrational normal modes in double chains: Application to DNA systems
(Elsevier Sci LtdOxfordInglaterra, 2008)
New Perspectives on Delocalization Pathways in Aromatic Molecular Chameleons
(John Wiley and Sons Inc, 2024)
Electronic Delocalization in Coordination Polymers Based on Bimetallic Carboxylates
(American Chemical Society, 2013-04-29)
Computational methods (DFT at the B3LYP, PBE0 and m06 levels, MO fragments decomposition, and the broken symmetry approach) have been used to evaluate the influence of the bridging ligand (BL) on the extent of electron ...
A computational study (DFT, MP2, and GIAO-DFT) of substituent effects on protonation regioselectivity in β,β-disubstituted vinyldiazonium cations: Formation of highly delocalized carbenium/diazonium dications
(John Wiley & Sons Ltd, 2010-02)
Protonation reactions were studied by quantum-chemical theoretical methods (DFT and MP2) for a series of β,β-disubstituted vinyldiazonium cations (1+-14+), bearing stabilizing electron-releasing groups (H3CO-, (H3C)2N-, ...