Isocyanoacetylene and cyanoacetylene formation study from C2H2 + CN reaction Alessandra F. Albernaz, Washington B. da Silva, Eberth Correa International Journal of Chemical Kinetics, 2022 In the present work, we study the kinetic mechanism of the reaction. The potential energy surface shows two pathways producing HCCNC and HC3N from the C2H2 + CN reaction. The calculated overall rate constants are such that their dependence with respect to the temperature manifests themselves as deviations from the typical Arrhenius behavior. To characterize this situation we use the Aquilanti‐Mundim d‐Arrhenius formula with the aid of the experimental data in the literature to estimate the rate constant for the HCCNC production for the temperature interval of 200–3000 K at 50 Torr of pressure.
Thermal rate constant for the C(3P) + OH(X2Π) → CO(X1Σ) + H(2S) reaction using stochastic energy grained master equation method Alessandra F. Albernaz, Washington B. da Silva, Patricia R. P. Barreto, Eberth Correa International Journal of Chemical Kinetics, 2019 In the present work, the kinetic mechanism of the reaction is studied. The rate constants were determined using the Master Equation Solver for Multi‐Energy Well Reactions (MESMER). The master equation modeling was also employed to examine the pressure dependence for each pathway involved. The theoretical analysis shows that the overall rate coefficient is practically independent of pressure up to 100 Torr for the temperature range 125‐500 K. The unusual dependence of the overall rate constant with temperature was fit with the d‐Arrhenius expression , where cm3molecule−1s−1, , and kJ·mol−1, for 125⩽ T ⩽ 500 K. The thermal rate constant results are in relatively good agreement with other theoretical studies.
A SAPT study of the H 2O⋯X 2 complexes; X = H, N and F Patricia R.P. Barreto, Amedeo Capobianco, Alessandra F. Albernaz Proceedings 12th International Conference on Computational Science and Its Applications Iccsa 2012, 2012
An extensive theoretical study for the CN + C 2H 4 reaction Alessandra F. Albernaz, Ricardo Gargano, Patricia R.P. Barreto, Nadia Balucani Proceedings 12th International Conference on Computational Science and Its Applications Iccsa 2012, 2012
LEIS DA TERMODINÂMICA NOS ANOS INICIAIS DO ENSINO FUNDAMENTAL: UMA ABORDAGEM LÚDICA PARA UMA ALBABETIZAÇÃO CIENTÍFICA INCLUSIVA RF Pereira, VC de Andrade, LGN Coelho, AF Albernaz, ... Experiências em Ensino de Ciências 21 (1), 864-883 , 2026 2026
GRANDEZAS E UNIDADES DE MEDIDA NO 1º ANO DO ENSINO MÉDIO: UMA SEQUÊNCIA DIDÁTICA INVESTIGATIVA, INTERDISCIPLINAR E LÚDICA VC de Andrade, SG de Oliveira, AF Albernaz, FF Monteiro, M Ferreira Experiências em Ensino de Ciências 21 (1), 14-25 , 2026 2026
LABORATÓRIOS E SIMULADORES VIRTUAIS NO ENSINO DE FÍSICA: PERSPECTIVAS DE INCLUSÃO PARA ESTUDANTES COM AUTISMO RFP Seabra, LN Coelho, AF Albernaz, ML de Lima Farias Revista do Professor de Física 9 (1), 568-590 , 2025 2025
Ion-Molecule Reaction Kinetics of C2H+ and COH+ with a permanent dipole NH3 molecule S WBd, AF Albernaz, E Correa 2024
Ion-Molecule Reaction Kinetics of C2H+ and COH+ with a permanent dipole NH3 molecule WB da Silva, AF Albernaz, E Correa 2024
Theoretical study of intermolecular interaction energy for complex AF Albernaz, PRP Barreto, E Correa Theoretical Chemistry Accounts 142 (9), 89 , 2023 2023 Citations: 1
Kinetics of the reaction of chloromethane with cyano radical AF Albernaz, CM Porto, NH Morgon Chemical Physics Letters 812, 140261 , 2023 2023 Citations: 3
Isocyanoacetylene and cyanoacetylene formation study from C 2 H 2 + CN reaction AF Albernaz, WB da Silva, E Correa International Journal of Chemical Kinetics 54 (5), 309-316 , 2022 2022 Citations: 6
INVESTIGAÇÃO PARA O ENSINO DE CIÊNCIAS: COMO BLOQUEAR UMA ONDA ELETROMAGNÉTICA? JF Maia, HCE Ballestero, AF Albernaz, CN do Nascimento Physicae Organum-Revista dos Estudantes de Física da UnB 8 (1), 150-162 , 2022 2022
Corrigendum to" Long-range strength and anisotropies of molecule-molecule interactions: Ab initio calculations, spherical harmonics expansions, and the second virial … E Correa, AF Albernaz, PRP Barreto, V Aquilanti Chemical Physics Letters 788, 139299 , 2022 2022
Long-range strength and anisotropies of molecule-molecule interactions: Ab initio calculations, spherical harmonics expansions, and the second virial coefficient for the H2⋯ F2 … E Correa, AF Albernaz, PRP Barreto, V Aquilanti Chemical Physics Letters 779, 138845 , 2021 2021 Citations: 1
Spherical harmonics representation of the potential energy surface for the H 2 ⋯H 2 van der Waals complex PRP Barreto, ACPS Cruz, HO Euclides, AF Albernaz, E Correa Journal of Molecular Modeling 26 (10), 277 , 2020 2020 Citations: 7
A Quantum Chemical Approach PRP Barreto, ACPS Cruz, HO Euclides, AF Albernaz, F Palazzetti, F Pirani Advances in Quantum Systems in Chemistry, Physics, and Biology: Selected … , 2020 2020
Kinetics and mechanism of the CH3CH2OH with H2O reaction AF Albernaz, E Correa, WB da Silva, HO Euclides, PRP Barreto Chemical Physics Letters 734, 136699 , 2019 2019 Citations: 1
Thermal rate constant for the C( 3 P) + OH(X 2 Π) → CO(X 1 Σ) + H( 2 S) reaction using stochastic energy grained master equation method AF Albernaz, WB da Silva, PRP Barreto, E Correa International Journal of Chemical Kinetics 51 (8), 590-601 , 2019 2019 Citations: 4
Uma investigação sobre a luz e seus impactos tecnológicos no cotidiano W da Silva Cruzeiro, M Ferreira, OLS Filho, AF Albernaz Revista do Professor de Física 3 (Especial), 13-14 , 2019 2019
Theoretical studies of reactions: competition between H(D)-abstractions in channels AF Albernaz, PRP Barreto Theoretical Chemistry Accounts 138 (7), 93 , 2019 2019 Citations: 4
Thermal rate constant for the C (𝟑 P)+ OH (X𝟐𝚷)→ CO (X𝟏𝚺)+ H (𝟐 S) reaction using stochastic energy grained master equation method AF Albernaz, WB da Silva, PRP Barreto, E Correa Int J Chem Kinet 1, 12 , 2019 2019
The astrochemical observatory: the interaction between helium and the chiral molecule propylene oxide AF Albernaz, PRP Barreto, V Aquilanti, A Lombardi, F Palazzetti, F Pirani AIP Conference Proceedings 2040 (1), 020018 , 2018 2018 Citations: 5
A Quantum Chemical Approach for the Characterization of the Interaction Potential of Propylene Oxide with Rare-Gas Atoms (He, Ne, Ar) PRP Barreto, ACPS Cruz, HO Euclides, AF Albernaz, F Palazzetti, F Pirani International Workshop on Quantum Systems in Chemistry, Physics, and Biology … , 2018 2018
MOST CITED SCHOLAR PUBLICATIONS
Potential energy surfaces for interactions of H2O with H2, N2 and O2: A hyperspherical harmonics representation, and a minimal model for the H2O–rare-gas-atom systems PRB Barreto, AF Albernaz, A Capobianco, F Palazzetti, A Lombardi, ... Computational and Theoretical Chemistry 990, 53-61 , 2012 2012 Citations: 54
Hyperspherical representation of potential energy surfaces: intermolecular interactions in tetra-atomic and penta-atomic systems PRP Barreto, AF Albernaz, F Palazzetti, A Lombardi, G Grossi, V Aquilanti Physica Scripta 84 (2), 028111 , 2011 2011 Citations: 46
Gas phase Boudouard reactions involving singlet–singlet and singlet–triplet CO vibrationally excited states: implications for the non-equilibrium vibrational kinetics of CO/CO2 … PRP Barreto, HO Euclides, AF Albernaz, V Aquilanti, M Capitelli, G Grossi, ... The European Physical Journal D 71 (10), 259 , 2017 2017 Citations: 37
A combined crossed molecular beams and theoretical study of the reaction CN+ C2H4 N Balucani, F Leonori, R Petrucci, X Wang, P Casavecchia, D Skouteris, ... Chemical Physics 449, 34-42 , 2015 2015 Citations: 24
Potential energy surfaces for van der waals complexes of rare gases with H 2 S and H 2 S 2 : Extension to xenon interactions and hyperspherical harmonics … PRP Barreto, AF Albernaz, F Palazzetti International Journal of Quantum Chemistry 112 (3), 834-847 , 2012 2012 Citations: 23
Interactions of hydrogen molecules with halogen-containing diatomics from ab initio calculations: spherical-harmonics representation and characterization of the intermolecular … AF Albernaz, V Aquilanti, PRP Barreto, C Caglioti, ACPS Cruz, G Grossi, ... The Journal of Physical Chemistry A 120 (27), 5315-5324 , 2016 2016 Citations: 19
The spherical-harmonics representation for the interaction between diatomic molecules: the general case and applications to COCO and COHF PRP Barreto, ACPS Cruz, RLP Barreto, F Palazzetti, AF Albernaz, ... Journal of Molecular Spectroscopy 337, 163-177 , 2017 2017 Citations: 18
Spherical and hyperspherical harmonics representation of van der Waals aggregates A Lombardi, F Palazzetti, V Aquilanti, G Grossi, AF Albernaz, PRP Barreto, ... AIP Conference Proceedings 1790 (1), 020005 , 2016 2016 Citations: 11
Spherical harmonics representation of the potential energy surface for the H 2 ⋯H 2 van der Waals complex PRP Barreto, ACPS Cruz, HO Euclides, AF Albernaz, E Correa Journal of Molecular Modeling 26 (10), 277 , 2020 2020 Citations: 7
Rovibrational energy and spectroscopic constant calculations of CH4 center dot center dot center dot CH4, CH4 center dot center dot center dot H2O, CH4 center dot center dot … WF Cunha, R Gargano, E Garcia, JRS Politi, AF Albernaz, JBL Martins J. Mol. Model 20 (2298), 10.1007 , 2014 2014 Citations: 7
Isocyanoacetylene and cyanoacetylene formation study from C 2 H 2 + CN reaction AF Albernaz, WB da Silva, E Correa International Journal of Chemical Kinetics 54 (5), 309-316 , 2022 2022 Citations: 6
Theoretical study of the H+ HCN→ H+ HNC process E Correa, WB da Silva, PR P. Barreto, AF Albernaz Journal of molecular modeling 23 (5), 169 , 2017 2017 Citations: 6
Rovibrational energy and spectroscopic constant calculations of CH 4 ⋯ CH 4 , CH 4 ⋯ H 2 O, CH 4 ⋯ CHF 3 , and H 2 O ⋯ CHF 3 dimers WF Cunha, R Gargano, E Garcia, JRS Politi, AF Albernaz, JBL Martins Journal of molecular modeling 20 (7), 2298 , 2014 2014 Citations: 6
The astrochemical observatory: the interaction between helium and the chiral molecule propylene oxide AF Albernaz, PRP Barreto, V Aquilanti, A Lombardi, F Palazzetti, F Pirani AIP Conference Proceedings 2040 (1), 020018 , 2018 2018 Citations: 5
Thermal rate constant for the C( 3 P) + OH(X 2 Π) → CO(X 1 Σ) + H( 2 S) reaction using stochastic energy grained master equation method AF Albernaz, WB da Silva, PRP Barreto, E Correa International Journal of Chemical Kinetics 51 (8), 590-601 , 2019 2019 Citations: 4
Theoretical studies of reactions: competition between H(D)-abstractions in channels AF Albernaz, PRP Barreto Theoretical Chemistry Accounts 138 (7), 93 , 2019 2019 Citations: 4
Potential energy surface for the interaction of helium with the chiral molecule propylene oxide PRP Barreto, AF Albernaz, V Aquilanti, N Faginas-Lago, G Grossi, ... International Conference on Computational Science and Its Applications, 593-604 , 2018 2018 Citations: 4
Rate constant calculations of the C 2 + HCN → CCCN+H addition via the Master Equation WB da Silva, AF Albernaz, PRP Barreto, E Correa Journal of molecular modeling 23 (4), 143 , 2017 2017 Citations: 4
Predicting new pathways for the reaction CN+ C2H2 WB da Silva, R Gargano, GM Silva, AF Albernaz Rev. Virtual de Química 8 (2), 515-524 , 2016 2016 Citations: 4
Kinetics of the reaction of chloromethane with cyano radical AF Albernaz, CM Porto, NH Morgon Chemical Physics Letters 812, 140261 , 2023 2023 Citations: 3
