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Relation between bond order and delocalization index of QTAIM
(Elsevier, 2020)
Identification of carbonium and carbenium ions by QTAIM
(Sociedade Brasileira de Química, 2009)
A ferramenta de Gassman-Fentiman da demanda crescente de elétrons foi usada para identificar íons carbênios e íons carbônios. Contudo, devido ao seu entendimento ambíguo, ela foi pivô de uma disputa histórica. Nós aplicamos ...
QTAIM and NCI analysis of intermolecular interactions in steroid ligands binding a cytochrome P450 enzyme – Beyond the most obvious interactions
(Computational And Theoretical Chemistry, 2021)
Relation between topology and stability of bent titanocenes
(Springer, 2013-04-05)
Synthesis, NMR data and theoretical study of semi-synthetic derivatives from trans-dehydrocrotonin
(Journal of Molecular Structure, 2015-12-19)
Topological study of the first step of nucleophilically unassisted solvolysis of protonated 2-endo/exo-norbornanol and protonated 2-endo/exo-oxabicycloheptanol
(Sociedade Brasileira de Química, 2012-03)
A assistência da deslocalização de elétrons sigma ou assistência anquimérica dos elétrons sigma explica grandes diferenças de velocidade na solvólise de 2-exo- e 2-endo-norbornil-p-bromobenzenosulfonatos. Este estudo foi ...
Spanning QTAIM topology phase diagrams of water isomers W4, W5 and W6
(ROYAL SOC CHEMISTRY, 2011-01-01)
Structural and chemical properties of the small water clusters W 4, W5 and W6 are investigated with the theory of atoms and molecules (QTAIM). For the W4, W5 and W 6 clusters, nine, fourteen and twenty-seven conformers, ...