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Issue DateTitleAuthor(s)
22-Jan-2009Relation between bond order and delocalization index of QTAIMFirme, Caio Lima; Antunes, Octávio Augusto Ceva; Esteves, Pierre Mothé
28-Feb-2013Electronic structures of bisnoradamantenyl and bisnoradamantanyl dications and related speciesFirme, Caio Lima; Costa, Tamires Ferreira da; Penha, Eduardo Tanoue da; Esteves, Pierre Mothé
Mar-2012Topological study of the first step of nucleophilically unassisted solvolysis of protonated 2-endo/exo-norbornanol and protonated 2-endo/exo-oxabicycloheptanolFirme, Caio Lima
17-Oct-2013New insights into the stability of alkenes and alkynes, fluoro-substituted or not: a DFT, G4, QTAIM and GVB studyFreitas, Gutto Raffyson Silva de; Firme, Caio Lima
5-Apr-2013Relation between topology and stability of bent titanocenesSantos, Hugo Felix Lima dos; Pontes, Daniel de Lima; Firme, Caio Lima
7-Aug-2017D2BIA—flexible, not (explicitly) arbitrary and reference/structurally invariant—a very effective and improved version of the D3BIA aromaticity indexFirme, Caio Lima; Araújo, Diógenes Mendes
17-Apr-2017QTAIM and NCI analysis of intermolecular interactions in steroid ligands binding a cytochrome P450 enzyme – Beyond the most obvious interactionsFirme, Caio Lima; Monteiro, Norberto K.V.; Silva, Sérgio R.B.
Apr-2014Experimental and NMR theoretical methodology applied to geometric analysis of the bioactive clerodane trans-dehydrocrotoninSoares, Breno Almeida; Firme, Caio Lima; Maciel, Maria Aparecida Medeiros; Kaiser, Carlos Roland; Schilling, Eduardo; Bortoluzzi, Adailton João
2009Identification of carbonium and carbenium ions by QTAIMFirme, Caio Lima; Antunes, Octavio Augusto Ceva; Esteves, Pierre Mothé
19-Dec-2015Synthesis, NMR data and theoretical study of semi-synthetic derivatives from trans-dehydrocrotoninSoares, Breno Almeida; Maciel, Maria Aparecida Medeiros; Castro, Rosane Nora; Kaiser, Carlos R.; Firme, Caio Lima