Caio L. Firme

发表

A internet como fonte de informação bibliográfica em química

Anderson Rouge dos Santos, Caio L. Firme, José C. Barros, 2008 .

Ethylene and propylene polymerization with bis(indenyl)zirconium/Mao catalytic systems modified by sterically demanding alcohols

Caio L. Firme, M. Dias, A. Grafov, 2005 .

Olefin polymerisation with hafnocenes: A bridged alicyclic alcohol as a ligand and as the hafnocene modifier

Caio L. Firme, M. Dias, M. Abadie, 2005 .

Relation between topology and stability of bent titanocenes

Caio L. Firme, Hugo Felix Lima dos Santos, Daniel L. Pontes, 2013, Journal of Molecular Modeling.

Theoretical study of photochemical hydrogen abstraction by triplet aliphatic carbonyls by using density functional theory.

Caio L. Firme, D. Nicodem, R. J. Corrêa, 2013, The journal of physical chemistry. A.

Hydrogen-hydrogen bonds in highly branched alkanes and in alkane complexes: A DFT, ab initio, QTAIM, and ELF study.

Caio L. Firme, Norberto K. V. Monteiro, Norberto K V Monteiro, 2014, The journal of physical chemistry. A.

New insights into the stability of alkenes and alkynes, fluoro-substituted or not: a DFT, G4, QTAIM and GVB study

Caio L. Firme, Gutto Raffyson Silva de Freitas, 2013, Journal of Molecular Modeling.

Topological study of bis(cyclopentadienyl) titanium and bent titanocenes

Caio L. Firme, O. Antunes, D. L. Pontes, 2010 .

Stereoselective reduction of the bioactive 19-nor-clerodane trans-dehydrocrotonin by using sodium borohydride and cerium (III) chloride as a catalyst

Caio L. Firme, A. J. Bortoluzzi, M. Maciel, 2018 .

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)

Caio L. Firme, J. C. Belchior, I. C. Anjos, 2020, Journal of Molecular Modeling.

A combined laser flash photolysis, density functional theory and atoms in molecules study of the photochemical hydrogen abstraction by pyrene-4,5-dione

Caio L. Firme, D. Nicodem, R. J. Corrêa, 2009 .

Stability and electronic structures of substituted tetrahedranes, silicon and germanium parents – a DFT, ADMP, QTAIM and GVB study

Caio L. Firme, Norberto K. V. Monteiro, J. Oliveira, 2014 .

Relation between bond order and delocalization index of QTAIM

Caio L. Firme, O. Antunes, P. Esteves, 2009 .

Teaching Thermodynamic, Geometric and Electronic Aspects of Diels-Alder Cycloadditions by Using Computational Chemistry – An Undergraduate Experiment

Caio L. Firme, Norberto K. V. Monteiro, 2015 .

Experimental and NMR theoretical methodology applied to geometric analysis of the bioactive clerodane trans-dehydrocrotonin

Caio L. Firme, A. Bortoluzzi, C. Kaiser, 2014 .

Exchange bias and spin glass in La2FeMnO6 nanoparticles

Caio L. Firme, J. H. Araújo, M. Morales, 2019, Journal of Magnetism and Magnetic Materials.

Local potential energy density model (LPE): Applications and limitations to quantify intra/intermolecular interactions

Caio L. Firme, 2021 .

Local potential energy: A novel QTAIM tool to quantify the binding energy of classical hydrogen bonds

Caio L. Firme, 2020 .

the binding energy of intra/intermolecular interactions.

Caio L. Firme, C. Firme, 2020 .

Synthesis, NMR data and theoretical study of semi-synthetic derivatives from trans-dehydrocrotonin

Caio L. Firme, C. Kaiser, R. N. Castro, 2016 .

Revisiting the mechanism for the polar hydrochlorination of alkenes

Caio L. Firme, C. Firme, 2019, Journal of Molecular Modeling.

Revisiting electronic nature and geometric parameters of cyclophanes and their relation with stability – DFT, QTAIM and NCI study

Caio L. Firme, D. M. Araújo, 2018, Computational and Theoretical Chemistry.

Correlation between coercive field and radiation attenuation in Ni and Mg ferrite doped with Mn and Co

Caio L. Firme, J. H. Araújo, M. Nasar, 2015 .

QTAIM and NCI analysis of intermolecular interactions in steroid ligands binding a cytochrome P450 enzyme – Beyond the most obvious interactions

Caio L. Firme, S. B. Silva, Norberto K. V. Monteiro, 2017 .

D2BIA—flexible, not (explicitly) arbitrary and reference/structurally invariant—a very effective and improved version of the D3BIA aromaticity index

Caio L. Firme, D. M. Araújo, 2017, Journal of Molecular Modeling.

Validation of the recently developed aromaticity index D3BIA for benzenoid systems. Case study: acenes

Caio L. Firme, Tamires F. Costa, D. M. Araújo, 2015, Journal of Molecular Modeling.

Electronic structures of bisnoradamantenyl and bisnoradamantanyl dications and related species

Caio L. Firme, E. Penha, P. Esteves, 2013, Journal of Molecular Modeling.

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

Caio L. Firme, C. Firme, 2019, Journal of Chemistry.

Density, Degeneracy, Delocalization-Based Index of Aromaticity (D 3 BIA)

Caio L. Firme, O. Antunes, S. Galembeck, 2007 .