APUAMA: a software tool for reaction rate calculations
Euclides, Henrique O., P. Barreto, Patricia R.
Published in Journal of molecular modeling (01.06.2017)
Published in Journal of molecular modeling (01.06.2017)
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Journal Article
Reaction rate of H2CO (1A) and (3A) via TST
Euclides, Henrique O., Barreto, Patricia R. P.
Published in Journal of molecular modeling (01.08.2019)
Published in Journal of molecular modeling (01.08.2019)
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Journal Article
Interactions of Hydrogen Molecules with Halogen-Containing Diatomics from Ab Initio Calculations: Spherical-Harmonics Representation and Characterization of the Intermolecular Potentials
Albernaz, Alessandra F, Aquilanti, Vincenzo, Barreto, Patricia R. P, Caglioti, Concetta, Cruz, Ana Claudia P. S, Grossi, Gaia, Lombardi, Andrea, Palazzetti, Federico
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
Spherical harmonics representation of the potential energy surface for the H2⋯H2 van der Waals complex
Barreto, Patricia R. P., Cruz, Ana Claudia P. S., Euclides, Henrique O., Albernaz, Alessandra F., Correa, Eberth
Published in Journal of molecular modeling (01.10.2020)
Published in Journal of molecular modeling (01.10.2020)
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Journal Article
The Hydrogen Peroxide−Rare Gas Systems: Quantum Chemical Calculations and Hyperspherical Harmonic Representation of the Potential Energy Surface for Atom−Floppy Molecule Interactions
Barreto, Patricia R. P, Vilela, Alessandra F. A, Lombardi, Andrea, Maciel, Glauciete S, Palazzetti, Federico, Aquilanti, Vincenzo
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.12.2007)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.12.2007)
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Journal Article
A Computational Investigation of the Multiple Channels of the NF2 + F Reaction
Ramalho, Simone S, Barreto, Patrícia R. P, Martins, João B. L, Magela e Silva, Geraldo, Gargano, Ricardo
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (31.12.2009)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (31.12.2009)
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Journal Article
Gas phase Boudouard reactions involving singlet–singlet and singlet–triplet CO vibrationally excited states: implications for the non-equilibrium vibrational kinetics of CO/CO2 plasmas
Barreto, Patricia R. P., Euclides, Henrique de O., Albernaz, Alessandra F., Aquilanti, Vincenzo, Capitelli, Mario, Grossi, Gaia, Lombardi, Andrea, Macheret, Sergey, Palazzetti, Federico
Published in The European physical journal. D, Atomic, molecular, and optical physics (01.10.2017)
Published in The European physical journal. D, Atomic, molecular, and optical physics (01.10.2017)
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Journal Article
Thermal rate constant for the C(3P) + OH(X2Π) → CO(X1Σ) + H(2S) reaction using stochastic energy grained master equation method
Albernaz, Alessandra F., da Silva, Washington B., Barreto, Patricia R. P., Correa, Eberth
Published in International journal of chemical kinetics (01.08.2019)
Published in International journal of chemical kinetics (01.08.2019)
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Journal Article
A quantum chemical study of H2S2: Intramolecular torsional mode and intermolecular interactions with rare gases
Maciel, Glauciete S, Barreto, Patricia R P, Palazzetti, Federico, Lombardi, Andrea, Aquilanti, Vincenzo
Published in The Journal of chemical physics (28.10.2008)
Published in The Journal of chemical physics (28.10.2008)
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Journal Article
Potential energy surfaces for van der waals complexes of rare gases with H2S and H2S2: Extension to xenon interactions and hyperspherical harmonics representation
Barreto, Patrícia R. P., Albernaz, Alessandra F., Palazzetti, Federico
Published in International journal of quantum chemistry (05.02.2012)
Published in International journal of quantum chemistry (05.02.2012)
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Journal Article
Range and strength of intermolecular forces for van der Waals complexes of the type H2Xn-Rg, with X = O, S and n = 1,2
Barreto, Patrícia R. P., Palazzetti, F., Grossi, G., Lombardi, A., Maciel, G. S., Vilela, A. F. A.
Published in International journal of quantum chemistry (05.03.2010)
Published in International journal of quantum chemistry (05.03.2010)
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Journal Article
Hyperspherical representation of potential energy surfaces: intermolecular interactions in tetra-atomic and penta-atomic systems
Barreto, Patricia R P, Albernaz, Alessandra F, Palazzetti, Federico, Lombardi, Andrea, Grossi, Gaia, Aquilanti, Vincenzo
Published in Physica scripta (01.08.2011)
Published in Physica scripta (01.08.2011)
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Journal Article
Erratum to: Theoretical study of the H + HCN → H + HNC process
Correa, Eberth, da Silva, Washington Barbosa, Barreto, Patricia R. P., Albernaz, Alessandra F.
Published in Journal of molecular modeling (01.06.2017)
Published in Journal of molecular modeling (01.06.2017)
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Journal Article
Intermolecular interactions of H2S with rare gases from molecular beam scattering in the glory regime and from ab initio calculations
Cappelletti, David, Vilela, Alessandra F A, Barreto, Patricia R P, Gargano, Ricardo, Pirani, Fernando, Aquilanti, Vincenzo
Published in The Journal of chemical physics (07.10.2006)
Published in The Journal of chemical physics (07.10.2006)
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Journal Article
Thermal Rate Constant Calculation of the NF + F Reactive System Multiple Arrangements
Ramalho, Simone S, da Cunha, Wiliam F, Barreto, Patrícia R. P, Neto, Pedro H. O, Roncaratti, Luiz F, e Silva, Geraldo Magela, Gargano, Ricardo
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.07.2011)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.07.2011)
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Journal Article
A Quantum Chemical Approach for the Characterization of the Interaction Potential of Propylene Oxide with Rare-Gas Atoms (He, Ne, Ar)
Barreto, Patricia R P, Ana Claudia P S Cruz, Euclides, Henrique O, Albernaz, Alessandra F, Palazzetti, Federico, Pirani, Fernando
Published in arXiv.org (28.04.2021)
Published in arXiv.org (28.04.2021)
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