Browsing by Author Firme, Caio Lima

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Showing results 1 to 18 of 18
Issue DateTitleAuthor(s)
1-Jan-2009A combined laser flash photolysis, density functional theory and atoms in molecules study of the photochemical hydrogen abstraction by pyrene-4,5-dioneLucas, Nanci Câmara de; Elias, Mônica Maciel; Firme, Caio Lima; Corrêa, Rodrigo José; Garden, Simon John; Netto-Ferreira, José Carlos; Nicodem, David Ernest
15-Nov-2015Correlation between coercive field and radiation attenuation in Ni and Mg ferrite doped with Mn and CoAraújo, José Humberto de; Silva, José Eves Mendes; Nasar, Ricardo Silveira; Nasar, Marinalva Cerqueira; 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
11-Mar-2009Derivatives of spiropentadiene dication: New species with planar tetracoordinate carbon (ptC) atomFirme, Caio Lima; Antunes, Octávio Augusto Ceva; Esteves, Pierre Mothé; Corrêa, Rodrigo José
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
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
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
2014Propriedades relacionadas à acidez e basicidade a partir da abordagem em química computacionalSilva, Sérgio Ruschi Bergamachi; Firme, Caio Lima; Lima, Kássio Michell Gomes de
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.
22-Jan-2009Relation between bond order and delocalization index of QTAIMFirme, Caio Lima; Antunes, Octávio Augusto Ceva; Esteves, Pierre Mothé
5-Apr-2013Relation between topology and stability of bent titanocenesSantos, Hugo Felix Lima dos; Pontes, Daniel de Lima; Firme, Caio Lima
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
2015Teaching thermodynamic, geometric and electronic aspects of diels-alder cycloadditions by using computational chemistry: an undergraduate experimentMonteiro, Norberto de Kássio Vieira; Firme, Caio Lima
18-Dec-2012Theoretical study of photochemical hydrogen abstraction by triplet aliphatic carbonyls by using density functional theoryFirme, Caio Lima; Garden, Simon John; Lucas, Nanci Câmara de; Nicodem, David Ernest; Corrêa, Rodrigo José
29-Oct-2010Topological study of bis (cyclopentadienyl) titanium and bent titanocenesFirme, Caio Lima; Pontes, Daniel de Lima; Antunes, Octávio Augusto Ceva
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
2-Sep-2015Validation of the recently developed aromaticity index D3BIA for benzenoid systems. Case study: acenesAraújo, Diógenes Mendes; Costa, Tamires Ferreira da; Firme, Caio Lima