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F. Machado · SciRah

Researcher profile · Semantic Scholar

F. Machado

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F. Machado — researcher profile on SciRah

h-index: 24
Works: 152
Citations: 2,247

Most-cited papers

Multireference Approaches for Excited States of Molecules.
H. Lischka, D. Nachtigallová, A. Aquino, P. Szalay +3 more
2018Chemical Reviews397 citations Open access
Semantic Scholar
Synthesis, characterization, and computational study of a new dimethoxy-chalcone
Ricardo R. Ternavisk, A. Camargo, F. Machado, J. Rocco +3 more
2014Journal of Molecular Modeling53 citations
Semantic Scholar
π-π stacking between polyaromatic hydrocarbon sheets beyond dispersion interactions.
N. J. Silva, F. Machado, H. Lischka, A. Aquino
2016Physical Chemistry, Chemical Physics - PCCP48 citations Open access
Semantic Scholar
Theoretical and experimental study for the biomimetic recognition of levothyroxine hormone on magnetic molecularly imprinted polymer.
Silio Lima Moura, Laura Martinez Fajardo, Leonardo Dos Anjos Cunha, María del Pilar Taboada Sotomayor +3 more
2018Biosensors & bioelectronics45 citations Open access
Semantic Scholar
DFT and CCSD(T) electronic properties and structures of aluminum clusters: Alnx (n = 1–9, x = 0, ±1)
Valéria O. Kiohara, E. M. V. de Carvalho, C. W. de Araújo Paschoal, F. Machado +1 more
201340 citations Open access
Semantic Scholar
High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots.
Bai-Mei Shi, D. Nachtigallová, A. Aquino, F. Machado +1 more
2019Journal of Chemical Physics39 citations
Semantic Scholar
Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mgn0, ± 1, n = 1–7
Kai-Ning Duanmu, O. Roberto-Neto, F. Machado, Jared A. Hansen +3 more
201638 citations Open access
Semantic Scholar
Theoretical calculations of energetics, structures, and rate constants for the H + CH3OH hydrogen abstraction reactions
E. F. V. Carvalho, Alessandra N. Barauna, F. Machado, O. Roberto-Neto
200837 citations
Semantic Scholar
Theoretical studies of zinc phthalocyanine monomer, dimer and trimer forms
L. T. Ueno, A. E. Machado, F. Machado
200936 citations
Semantic Scholar
Singlet La and Lb Bands for N-Acenes (N = 2-7): A CASSCF/CASPT2 Study.
Fernanda Bettanin, L. Ferrão, Max Pinheiro, A. Aquino +3 more
2017Journal of Chemical Theory and Computation30 citations
Semantic Scholar
A product branching ratio controlled by vibrational adiabaticity and variational effects: kinetics of the H + trans-N2H2 reactions.
Jing-Jing Zheng, R. Rocha, M. Pelegrini, L. Ferrão +4 more
2012Journal of Chemical Physics30 citations
Semantic Scholar
Metal–Halogen Bonding Seen through the Eyes of Vibrational Spectroscopy
Vytor P Oliveira, Bruna L. Marcial, F. Machado, E. Kraka
2019Materials27 citations Open access
Semantic Scholar
Excited states and excitonic interactions in prototypic polycyclic aromatic hydrocarbon dimers as models for graphitic interactions in carbon dots.
Bai-Mei Shi, D. Nachtigallová, A. Aquino, F. Machado +1 more
2019Physical Chemistry, Chemical Physics - PCCP24 citations
Semantic Scholar
Theoretical and experimental studies concerning monomer/aggregates equilibrium of zinc phthalocyanine for future photodynamic action.
I. R. Calori, C. C. Jayme, L. T. Ueno, F. Machado +1 more
2019Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy24 citations Open access
Semantic Scholar
Pushing 3c-4e Bonds to the Limit: A Coupled Cluster Study of Stepwise Fluorination of First-Row Atoms.
Vytor P Oliveira, E. Kraka, F. Machado
2019Inorganic Chemistry20 citations
Semantic Scholar
Accurate rovibrational energies of ozone isotopologues up to J = 10 utilizing artificial neural networks.
C. Petty, R. F. K. Spada, F. Machado, B. Poirier
2018Journal of Chemical Physics19 citations
Semantic Scholar
O (3P) + CH3SH reactions: Structures, energetics, and kinetics
Daniely V. V. Cardoso, L. Ferrão, R. F. K. Spada, O. Roberto-Neto +1 more
201219 citations
Semantic Scholar
How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogen.
Max Pinheiro, L. Ferrão, Fernanda Bettanin, A. Aquino +2 more
2017Physical Chemistry, Chemical Physics - PCCP18 citations Open access
Semantic Scholar
DFT study for the reactions of H atoms with CH3OH and C2H5OH
E. F. V. Carvalho, Alessandra N. Barauna, F. Machado, O. Roberto-Neto
200818 citations
Semantic Scholar
Ruthenium-cymene containing pyridine-derived aldiimine ligands: Synthesis, characterization and application in the transfer hydrogenation of aryl ketones and kinetics studies
T. S. Ramos, D. M. Luz, Rebecca D. Nascimento, Andressa K. Silva +8 more
2019Journal of Organometallic Chemistry16 citations Open access
Semantic Scholar
The electronic states of a double carbon vacancy defect in pyrene: a model study for graphene.
F. Machado, A. Aquino, H. Lischka
2015Physical Chemistry, Chemical Physics - PCCP15 citations Open access
Semantic Scholar
Thermochemistry and kinetics of the trans-N2H2+N reaction
R. F. K. Spada, L. Ferrão, Daniely V. V. Cardoso, O. Roberto-Neto +1 more
201315 citations Open access
Semantic Scholar
A systematic analysis of excitonic properties to seek optimal singlet fission: the BN-substitution patterns in tetracene
Max Pinheiro, F. Machado, F. Plasser, A. Aquino +1 more
202014 citations Open access
Semantic Scholar
Hydrogen abstraction from the hydrazine molecule by an oxygen atom.
R. F. K. Spada, L. Ferrão, R. Rocha, K. Iha +4 more
2015Journal of Physical Chemistry A14 citations
Semantic Scholar
Thermochemical and Kinetics of CH3SH + H Reactions: The Sensitivity of Coupling the Low and High-Level Methodologies.
Daniely V. V. Cardoso, Leonardo A. Cunha, R. F. K. Spada, C. Petty +3 more
2017Journal of Physical Chemistry A13 citations
Semantic Scholar
Double ionization energies of HCl, HBr, Cl2 and Br2 molecules: An MRCI study
L. Streit, F. Machado, R. Custódio
201113 citations Open access
Semantic Scholar
Emission Energies and Stokes Shifts for Single Polycyclic Aromatic Hydrocarbon Sheets in Comparison to the Effect of Excimer Formation.
Bai-Mei Shi, D. Nachtigallová, A. Aquino, F. Machado +1 more
2019Journal of Physical Chemistry Letters12 citations Open access
Semantic Scholar
Accurate Calculations of Rate Constants for the Forward and Reverse H2O + CO ↔ HCOOH Reactions
R. M. Vichietti, R. F. K. Spada, Albérico B. F. da Silva, F. Machado +1 more
201712 citations
Semantic Scholar
THE H2 + CO H2CO REACTION: RATE CONSTANTS AND RELEVANCE TO HOT AND DENSE ASTROPHYSICAL MEDIA
R. M. Vichietti, R. F. K. Spada, A. D. da Silva, F. Machado +1 more
201612 citations
Semantic Scholar
MRCI study of the photoelectron spectrum of GeC and GeSi and their GeC+ and GeSi+ ions
L. T. Ueno, L. R. Marim, A. dal Pino, F. Machado
200612 citations
Semantic Scholar
Comparative study of small boron, silicon and germanium clusters: BmSin and BmGen (m + n = 2–4)
L. T. Ueno, Valéria O. Kiohara, L. Ferrão, M. Pelegrini +2 more
2015Journal of Molecular Modeling11 citations
Semantic Scholar
The diverse manifold of electronic states generated by a single carbon defect in a graphene sheet: multireference calculations using a pyrene defect model.
F. Machado, A. Aquino, H. Lischka
2014ChemPhysChem11 citations
Semantic Scholar
Transition probabilities and spectroscopic properties of the low-lying states of GeC molecule
L. T. Ueno, L. R. Marim, A. dal Pino, F. Ornellas +1 more
200611 citations
Semantic Scholar
The characterization of electronic defect states of single and double carbon vacancies in graphene sheets using molecular density functional theory
Max Pinheiro, Daniely V. V. Cardoso, A. Aquino, F. Machado +1 more
2019Molecular Physics10 citations Open access
Semantic Scholar
Interplay between Aromaticity and Radicaloid Character in Nitrogen-Doped Oligoacenes Revealed by High-Level Multireference Methods.
Max Pinheiro, Anita Das, A. Aquino, H. Lischka +1 more
2018Journal of Physical Chemistry A10 citations Open access
Semantic Scholar
Tuning the Biradicaloid Nature of Polycyclic Aromatic Hydrocarbons: The Effect of Graphitic Nitrogen Doping in Zethrenes.
Anita Das, Max Pinheiro, F. Machado, A. Aquino +1 more
2018ChemPhysChem10 citations
Semantic Scholar
Single and double carbon vacancies in pyrene as first models for graphene defects: A survey of the chemical reactivity toward hydrogen
Reed Nieman, Anita Das, A. Aquino, R. G. Amorim +2 more
201710 citations Open access
Semantic Scholar
Direct Dynamics Simulation of the Thermal 3CH2 + 3O2 Reaction. Rate Constant and Product Branching Ratios.
Sandhiya Lakshmanan, Subha Pratihar, F. Machado, W. L. Hase
2018Journal of Physical Chemistry A9 citations
Semantic Scholar
A quantitative tool to establish magic number clusters, ε3, applied in small silicon clusters, Si2-11
Gabriel F. S. Fernandes, F. Machado, L. Ferrão
2018Journal of Molecular Modeling9 citations
Semantic Scholar
Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI.
Andrew D. Powell, N. Dattani, R. F. K. Spada, F. Machado +2 more
2017Journal of Chemical Physics9 citations
Semantic Scholar
Conductive organic polymers: An electrochemical route for the polymerization of dapsone
Silio Lima Moura, J. D. dos Santos, F. Machado, E. Y. Kawachi +1 more
20159 citations Open access
Semantic Scholar
Thermochemical and Kinetics of Hydrazine Dehydrogenation by an Oxygen Atom in Hydrazine-Rich Systems: A Dimer Model.
R. F. K. Spada, L. Ferrão, O. Roberto-Neto, H. Lischka +1 more
2015Journal of Physical Chemistry A8 citations Open access
Semantic Scholar
Dehydrogenation of N2HX (X=2-4) by nitrogen atoms: thermochemical and kinetics.
R. F. K. Spada, Luiz Fernando de Araujo Ferrão, O. Roberto-Neto, F. Machado
2013Journal of Chemical Physics8 citations
Semantic Scholar
Electronic structure of CuXy (X = B, C, N, O, F; y = 0, +1, −1)
L. Ferrão, O. Roberto-Neto, F. Machado
20088 citations
Semantic Scholar
Multireference study of ionic/covalent electronic states of MF (M = Be, Mg and Ca).
Gabriel F. S. Fernandes, M. Pontes, Ulisses J. Faria, F. Machado +1 more
2020Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy7 citations
Semantic Scholar
Identification of Magic Numbers in Homonuclear Clusters : The ε3 Stability Ranking Function.
Gabriel F. S. Fernandes, F. Machado, L. Ferrão
2019Journal of Physical Chemistry A7 citations
Semantic Scholar
Hydrazine decomposition on a small platinum cluster: the role of N2H5 intermediate
M. Pelegrini, R. Parreira, L. Ferrão, G. Caramori +5 more
2016Theoretical Chemistry accounts7 citations
Semantic Scholar
AsCl radical: The low-lying electronic states and the (1)3Π → X 3Σ− electronic transition
M. Pontes, M. H. de Oliveira, L. Ferrão, O. Roberto-Neto +2 more
20157 citations
Semantic Scholar
Erratum to “Thermochemistry and kinetics of the trans-N2H2 + N reaction” [Chem. Phys. Lett. 557 (2013) 37–42]
R. F. K. Spada, L. Ferrão, Daniely V. V. Cardoso, O. Roberto-Neto +1 more
20137 citations Open access
Semantic Scholar
A theoretical study of the inversion and rotation barriers in Methyl-substituted Amines
Júnior Nascimento, M. Pelegrini, L. Ferrão, O. Roberto-Neto +1 more
20117 citations Open access
Semantic Scholar

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