Local potential energy density – A DFT analysis and the local binding energy in complexes with multiple interactions von Firme, Caio L.

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Deeper Insights into Conformational Analysis of cis-Butene and 1-Alkenes as Monomers and Dimers: QTAIM, NCI, and DFT Approach von Firme, Caio L.

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THE ELECTROSTATIC FORCE APPLIED TO TEACHING ORGANIC CHEMISTRY IN UNDERGRADUATE CLASSES von Firme, Caio

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Revisiting the mechanism for the polar hydrochlorination of alkenes von Firme, Caio L.

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Theoretical Study of Photochemical Hydrogen Abstraction by Triplet Aliphatic Carbonyls by Using Density Functional Theory von Firme, Caio L, Garden, Simon J, de Lucas, Nanci C, Nicodem, David E, Correa, Rodrigo J

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Hydrogen–Hydrogen Bonds in Highly Branched Alkanes and in Alkane Complexes: A DFT, ab initio, QTAIM, and ELF Study von Monteiro, Norberto K. V, Firme, Caio L

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Local potential energy: A novel QTAIM tool to quantify the binding energy of classical hydrogen bonds von Firme, Caio L.

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Application of a quantum genetic algorithm and QTAIM analysis in the study of structural and electronic properties of neutral bimetallic clusters NaxLiy (4 ≤ x + y ≤ 10)... von Silva, Frederico Teixeira, Rocha-Santos, Acassio, Firme, Caio L., De Souza, Leonardo A., Anjos, Italo C., Belchior, Jadson C.

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Correlation between coercive field and radiation attenuation in Ni and Mg ferrite doped with Mn and Co von Silva, José Eves M., Nasar, Ricardo S., Nasar, Marinalva C., Firme, Caio L., Araújo, José H.

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Local potential energy density model (LPE): Applications and limitations to quantify intra/intermolecular interactions von Firme, Caio L.

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Stability and electronic structures of substituted tetrahedranes, silicon and germanium parents - a DFT, ADMP, QTAIM and GVB study von Monteiro, Norberto K. V, de Oliveira, José F, Firme, Caio L

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Relation between topology and stability of bent titanocenes von Lima dos Santos, Hugo Felix, de L. Pontes, Daniel, Firme, Caio L.

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Electronic structures of bisnoradamantenyl and bisnoradamantanyl dications and related species von Firme, Caio L., da Costa, Tamires F., da Penha, Eduardo T., Esteves, Pierre M.

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Laser Flash Photolysis of 1,2-Diketopyracene and a Theoretical Study of the Phenolic Hydrogen Abstraction by the Triplet State of Cyclic α-Diketones von de Lucas, Nanci C, Correa, Rodrigo J, Albuquerque, Ana Carla C, Firme, Caio L, Garden, Simon J, Bertoti, Ada Ruth, Netto-Ferreira, José C

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Electronic Nature of Carbonium Ions and Their Silicon Analogues von Firme, Caio L, Antunes, O. A. C, Esteves, Pierre M

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Electronic Nature of Planar Cyclobutenyl Dication Derivatives von Firme, Caio L, Antunes, O. A. C, Esteves, Pierre M

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Understanding the Planar Tetracoordinate Carbon Atom:  Spiropentadiene Dication von Firme, Caio L., Barreiro, Narciso B. P., Esteves, Pierre M., Corrêa, Rodrigo J.

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Derivatives of Spiropentadiene Dication: New Species with Planar Tetracoordinate Carbon (ptC) atom von Firme, Caio L, Antunes, Octávio A. C, Esteves, Pierre M, Corrêa, Rodrigo J

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Revisiting electronic nature and geometric parameters of cyclophanes and their relation with stability – DFT, QTAIM and NCI study von Firme, Caio L., Araújo, Diógenes M.

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Relation between bond order and delocalization index of QTAIM von Firme, Caio L., Antunes, O.A.C., Esteves, Pierre M.

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