"Transitivity": A Code for Computing Kinetic and Related Parameters in Chemical Transformations and Transport Phenomena
Machado, Hugo G, Sanches-Neto, Flávio O, Coutinho, Nayara D, Mundim, Kleber C, Palazzetti, Federico, Carvalho-Silva, Valter H
Published in Molecules (Basel, Switzerland) (25.09.2019)
Published in Molecules (Basel, Switzerland) (25.09.2019)
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Journal Article
Stereodynamical Origin of Anti-Arrhenius Kinetics: Negative Activation Energy and Roaming for a Four-Atom Reaction
Coutinho, Nayara D, Silva, Valter H. C, de Oliveira, Heibbe C. B, Camargo, Ademir J, Mundim, Kleber C, Aquilanti, Vincenzo
Published in The journal of physical chemistry letters (07.05.2015)
Published in The journal of physical chemistry letters (07.05.2015)
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Journal Article
Stereodirectional Origin of anti-Arrhenius Kinetics for a Tetraatomic Hydrogen Exchange Reaction: Born–Oppenheimer Molecular Dynamics for OH + HBr
Coutinho, Nayara D, Aquilanti, Vincenzo, Silva, Valter H. C, Camargo, Ademir J, Mundim, Kleber C, de Oliveira, Heibbe C. B
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.07.2016)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.07.2016)
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Journal Article
Kinetics of the OH+HCl→H2O+Cl reaction: Rate determining roles of stereodynamics and roaming and of quantum tunneling
Coutinho, Nayara D., Sanches‐Neto, Flavio O., Carvalho‐Silva, Valter H., Oliveira, Heibbe C. B., Ribeiro, Luiz A., Aquilanti, Vincenzo
Published in Journal of computational chemistry (15.11.2018)
Published in Journal of computational chemistry (15.11.2018)
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Journal Article
Quantum chemistry and metadynamics study of kinetic routes to alanine formation by CO or CO2 insertions in E- or Z-ethanimine isomers
Nogueira-da-Silva, Matheus A. R., Coutinho, Nayara D., da Silva, Wender A., Carvalho-Silva, Valter H.
Published in Atti della Accademia nazionale dei Lincei. Rendiconti Lincei. Scienze fisiche e naturali (01.12.2023)
Published in Atti della Accademia nazionale dei Lincei. Rendiconti Lincei. Scienze fisiche e naturali (01.12.2023)
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Journal Article
Kinetics of the OH+HCl→H 2 O+Cl reaction: Rate determining roles of stereodynamics and roaming and of quantum tunneling
Coutinho, Nayara D, Sanches-Neto, Flavio O, Carvalho-Silva, Valter H, de Oliveira, Heibbe C B, Ribeiro, Luiz A, Aquilanti, Vincenzo
Published in Journal of computational chemistry (15.11.2018)
Published in Journal of computational chemistry (15.11.2018)
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Journal Article
Temperature dependence of rate constants for the H(D) + CH4 reaction in gas and aqueous phase: deformed Transition-State Theory study including quantum tunneling and diffusion effects
Sanches-Neto, Flávio O., Coutinho, Nayara D., Palazzetti, Federico, Carvalho-Silva, Valter H.
Published in Structural chemistry (01.04.2020)
Published in Structural chemistry (01.04.2020)
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Journal Article
From statistical thermodynamics to molecular kinetics: the change, the chance and the choice
Aquilanti, Vincenzo, Borges, Ernesto P., Coutinho, Nayara D., Mundim, Kleber C., Carvalho-Silva, Valter H.
Published in Atti della Accademia nazionale dei Lincei. Rendiconti Lincei. Scienze fisiche e naturali (01.12.2018)
Published in Atti della Accademia nazionale dei Lincei. Rendiconti Lincei. Scienze fisiche e naturali (01.12.2018)
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Journal Article
Nucleophilic substitution vs elimination reaction of bisulfide ions with substituted methanes: exploration of chiral selectivity by stereodirectional first-principles dynamics and transition state theory
Rezende, Marcos Vinícius C. S., Coutinho, Nayara D., Palazzetti, Federico, Lombardi, Andrea, Carvalho-Silva, Valter Henrique
Published in Journal of molecular modeling (01.08.2019)
Published in Journal of molecular modeling (01.08.2019)
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Journal Article
Effect of the Methanol Molecule on the Stabilization of C18H18O4 Crystal: Combined Theoretical and Structural Investigation
Sallum, Lóide O, Napolitano, Hamilton B, Carvalho, Paulo de Sousa, Cidade, Amanda Feitosa, de Aquino, Gilberto Lucio Benedito, Coutinho, Nayara D, Camargo, Ademir J, Ellena, Javier, de Oliveira, Heibbe C. B, Silva, Valter H. C
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (30.10.2014)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (30.10.2014)
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Journal Article
Complexation Dynamics of Calcium Ion in Chitosan Monomer: A Theoretical Assessment from the Gas-Phase to Microsolvation Environments
Camargo, Lilian Tatiane, Lopes Filho, Wilson Roberto, Shances Neto, Flávio, Coutinho, Nayara, Camargo, Ademir João
Published in Journal of the Brazilian Chemical Society (2024)
Published in Journal of the Brazilian Chemical Society (2024)
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Journal Article
Mechanism and Kinetics of The Degradation of Nitazoxanide and Hydroxychloroquine Drugs by Hydroxyl Radicals: Theoretical Approach to Ecotoxicity
Sanches-Neto, Flávio, Coutinho, Nayara, Aquilanti, Vincenzo, Silva, Wender, Carvalho-Silva, Valter
Published in Journal of the Brazilian Chemical Society (01.08.2023)
Published in Journal of the Brazilian Chemical Society (01.08.2023)
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Journal Article
Effect of the Methanol Molecule on the Stabilization of C 18 H 18 O 4 Crystal: Combined Theoretical and Structural Investigation
Sallum, Lóide O., Napolitano, Hamilton B., Carvalho, Paulo de Sousa, Cidade, Amanda Feitosa, de Aquino, Gilberto Lucio Benedito, Coutinho, Nayara D., Camargo, Ademir J., Ellena, Javier, de Oliveira, Heibbe C. B., Silva, Valter H. C.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (30.10.2014)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (30.10.2014)
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Journal Article
Description of the effect of temperature on food systems using the deformed Arrhenius rate law: deviations from linearity in logarithmic plots vs. inverse temperature
Coutinho, Nayara D., Silva, Valter H. C., Mundim, Kleber C., de Oliveira, Heibbe C. B.
Published in Atti della Accademia nazionale dei Lincei. Rendiconti Lincei. Scienze fisiche e naturali (01.06.2015)
Published in Atti della Accademia nazionale dei Lincei. Rendiconti Lincei. Scienze fisiche e naturali (01.06.2015)
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Journal Article
Kinetics of the OH+HCl→H2 O+Cl reaction: Rate determining roles of stereodynamics and roaming and of quantum tunneling
Coutinho, Nayara D, Sanches-Neto, Flavio O, Carvalho-Silva, Valter H, de Oliveira, Heibbe C B, Ribeiro, Luiz A, Aquilanti, Vincenzo
Published in Journal of computational chemistry (15.11.2018)
Published in Journal of computational chemistry (15.11.2018)
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Journal Article