Publications

September 8, 2018 Antonio Gustavo Sampaio de Oliveira Filho

    2020

  1. Dias Vicentini, E.; de Lima Batista, A. P.; Sampaio de Oliveira-Filho, A. G. Computational Mechanistic Investigation of the Fe + CO 2 → FeO + CO Reaction. Phys. Chem. Chem. Phys. 2020, 19. https://doi.org/10.1039/D0CP00479K.

  2. Cicolani, R. S.; de Oliveira-Filho, A. G. S.; de L. Batista, A. P.; Demets, G. J.-F. Formation of the Non-Classical Interhalide Anion [I 2 Cl] − in Methyl-Bambus[6]Uril Cavity. New J. Chem. 2020, 44 (7), 2697–2700. https://doi.org/10.1039/C9NJ05352B.

  3. Mateus, D. B. G.; da Silva Souza, S.; de Bacchi Silva, R. J.; de Lima Batista, A. P.; Salviato Cicolani, R.; Murie, V. E.; Nishimura, R. H.; Clososki, G. C.; de Oliveira Filho, A. G. S.; Demets, G. J.-F.; et al. Assessment of the Electronic Structure of a Triruthenium Acetate-Pyridylnaphthalimide Cluster. J. Photochem. Photobiol. A Chem. 2020, 391 (January), 112361. https://doi.org/10.1016/j.jphotochem.2020.112361.

  4. de Lima Batista, A. P.; de Oliveira-Filho, A. G. S.; Braga, A. A. C. Probing N-Heterocyclic Olefin as Ancillary Ligand in Scandium-Mediated CO2 to CO Conversion. Theor. Chem. Acc. 2020, 139 (3), 42. https://doi.org/10.1007/s00214-019-2528-9.

  5. Torquato, L. D. M.; Pastrian, F. A. C.; Perini, J. A. L.; Irikura, K.; de L. Batista, A. P.; de Oliveira-Filho, A. G. S.; Córdoba de Torresi, S. I.; Zanoni, M. V. B. Relation between the Nature of the Surface Facets and the Reactivity of Cu2O Nanostructures Anchored on TiO2NT@PDA Electrodes in the Photoelectrocatalytic Conversion of CO2 to Methanol. Appl. Catal. B Environ. 2020, 261 (September 2019), 118221. https://doi.org/10.1016/j.apcatb.2019.118221.

  6. Orenha, R. P.; Silva, G. C. G.; de Lima Batista, A. P.; de Oliveira Filho, A. G. S.; Morgon, N. H.; da Silva, V. B.; Furtado, S. S. P.; Caramori, G. F.; Piotrowski, M. J.; Parreira, R. L. T. Tracking the Role of Trans -Ligands in Ruthenium–NO Bond Lability: Computational Insight. New J. Chem. 2020. https://doi.org/10.1039/D0NJ01340D.

  7. Machado, F. B. C.; Aquino, A. J. A.; de Oliveira-Filho, A. G. S. Preface. Theor. Chem. Acc. 2020, 139 (3), 69. https://doi.org/10.1007/s00214-020-2579-y.

    8. 2019

  8. Shu, Y.; Kryven, J.; Sampaio de Oliveira-Filho, A. G.; Zhang, L.; Song, G.-L.; Li, S. L.; Meana-Pañeda, R.; Fu, B.; Bowman, J. M.; Truhlar, D. G. Direct Diabatization and Analytic Representation of Coupled Potential Energy Surfaces and Couplings for the Reactive Quenching of the Excited 2Σ+ State of OH by Molecular Hydrogen. J. Chem. Phys. 2019, 151 (10), 104311. https://doi.org/10.1063/1.5111547.

  9. de Lima Batista, A. P.; S. de Oliveira-Filho, A. G.; Braga, A. A. C. Unveiling the Potential of Scandium Complexes for Methane C–H Bond Activation: A Computational Study. New J. Chem. 2019, 43 (31), 12257–12263. https://doi.org/10.1039/C9NJ02760B.

  10. Dourado, A. H. B.; da Silva, A. G. M.; Pastrián, F. A. C.; Munhos, R. L.; de Lima Batista, A. P.; de Oliveira-Filho, A. G. S.; Quiroz, J.; de Oliveira, D. C.; Camargo, P. H. C.; Córdoba de Torresi, S. I. In Situ FTIR Insights into the Electrooxidation Mechanism of Glucose as a Function of the Surface Facets of Cu2O-Based Electrocatalytic Sensors. J. Catal. 2019, 375, 95–103. https://doi.org/10.1016/j.jcat.2019.05.032.

    11. 2018

  11. Pastrián, F. A. C.; da Silva, A. G. M.; Dourado, A. H. B.; de Lima Batista, A. P.; de Oliveira-Filho, A. G. S.; Quiroz, J.; de Oliveira, D. C.; Camargo, P. H. C.; Córdoba de Torresi, S. I. Why Could the Nature of Surface Facets Lead to Differences in the Activity and Stability of Cu 2 O-Based Electrocatalytic Sensors? ACS Catal. 2018, 8 (7), 6265–6272. https://doi.org/10.1021/acscatal.8b00726.
  12. Stollenwerk, P.; Kokish, M.; de Oliveira-Filho, A.; Ornellas, F.; Odom, B. Optical Pumping of TeH+: Implications for the Search for Varying Mp/Me. Atoms 2018, 6 (3), 53. https://doi.org/10.3390/atoms6030053.

    13. 2017

  13. Aoto, Y. A.; de Lima Batista, A. P.; Köhn, A.; de Oliveira-Filho, A. G. S. How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment? J. Chem. Theory Comput. 2017, 13 (11), 5291–5316. https://doi.org/10.1021/acs.jctc.7b00688.
  14. de Lima Batista, A. P.; de Oliveira-Filho, A. G. S.; Galembeck, S. E. CO 2 Sequestration by Triazolylidene-Derived N-Heterocyclic Olefins: A Computational Study. ChemistrySelect 2017, 2 (17), 4648–4654. https://doi.org/10.1002/slct.201700727.
  15. de Lima Batista, A. P.; de Oliveira-Filho, A. G. S.; Galembeck, S. E. Photophysical Properties and the NO Photorelease Mechanism of a Ruthenium Nitrosyl Model Complex Investigated Using the CASSCF-in-DFT Embedding Approach. Phys. Chem. Chem. Phys. 2017, 19 (21), 13860–13867. https://doi.org/10.1039/C7CP01642E.
  16. de Lima Batista, A. P.; de Oliveira-Filho, A. G. S.; Galembeck, S. E. Computationally Designed 1,2,4-Triazolylidene-Derived N-Heterocyclic Olefins for CO 2 Capture, Activation, and Storage. ACS Omega 2017, 2 (1), 299–307. https://doi.org/10.1021/acsomega.6b00411.
  17. Dourado, A. H. B.; de Lima Batista, A. P.; de Oliveira-Filho, A. G. S.; Sumodjo, P. T. A.; Cordoba de Torresi, S. I. L -Cysteine Electrooxidation in Alkaline and Acidic Media: A Combined Spectroelectrochemical and Computational Study. RSC Adv. 2017, 7 (13), 7492–7501. https://doi.org/10.1039/C6RA26576F.

    18. 2016

  18. de Oliveira-Filho, A. G. S. de; Batista, A. P. de L. Electronic Spectrum of the I2 Molecule: A Brief Introduction to Scientific Programming. Quim. Nova 2016, 39 (1), 118–122. https://doi.org/10.5935/0100-4042.20150168.

    19. 2015

  19. de Lima Batista, A. P.; de Oliveira-Filho, A. G. S.; Ornellas, F. R. Ab Initio Characterization of the Lowest-Lying Electronic States of the NaAs Molecule. Comput. Theor. Chem. 2015, 1064, 56–61. https://doi.org/10.1016/j.comptc.2015.04.020.
  20. de Lima, J. C. B.; Alves, T. V.; de Oliveira-Filho, A. G. S.; Ornellas, F. R. The Low-Lying Electronic States of BeI: Accounting for Spin–Orbit Effects on the Energetic Profile Characterization and Molecular Properties. Chem. Phys. Lett. 2015, 623, 22–28. https://doi.org/10.1016/j.cplett.2015.01.040.
  21. Gonçalves dos Santos, L.; de Oliveira-Filho, A. G. S.; Ornellas, F. R. The Electronic States of TeH+: A Theoretical Contribution. J. Chem. Phys. 2015, 142 (2), 024316. https://doi.org/10.1063/1.4905378.

    22. 2014

  22. de Oliveira-Filho, A. G. S.; Ornellas, F. R.; Bowman, J. M. Energy Disposal and Thermal Rate Constants for the OH + HBr and OH + DBr Reactions: Quasiclassical Trajectory Calculations on an Accurate Potential Energy Surface. J. Phys. Chem. A 2014, 118 (51), 12080–12088. https://doi.org/10.1021/jp509430p.
  23. de Oliveira-Filho, A. G. S.; Ornellas, F. R.; Bowman, J. M. Quasiclassical Trajectory Calculations of the Rate Constant of the OH + HBr → Br + H2O Reaction Using a Full-Dimensional Ab Initio Potential Energy Surface Over the Temperature Range 5 to 500 K. J. Phys. Chem. Lett. 2014, 5 (4), 706–712. https://doi.org/10.1021/jz5000325.

    24. 2013

  24. de Oliveira-Filho, A. G. S.; Ornellas, F. R. The Surprising Metastability of TeH2+. J. Chem. Phys. 2013, 138 (22), 224309. https://doi.org/10.1063/1.4809566.
  25. de Oliveira-Filho, A. G. S.; Ornellas, F. R.; Peterson, K. A. Erratum: “Accurate Ab Initio Potential Energy Surfaces for the 3Aʺ and 3Aʹ Electronic States of the O(3P)+HBr System” [J. Chem. Phys. 136, 174316 (2012)]. J. Chem. Phys. 2013, 139 (12), 129901. https://doi.org/10.1063/1.4824315.
  26. de Oliveira-Filho, A. G. S.; Ornellas, F. R.; Peterson, K. A.; Mielke, S. L. Thermal Rate Constants for the O(3P) + HBr and O(3P) + DBr Reactions: Transition-State Theory and Quantum Mechanical Calculations. J. Phys. Chem. A 2013, 117 (48), 12703–12710. https://doi.org/10.1021/jp4090684.

    27. 2012

  27. de Oliveira-Filho, A. G. S.; Ornellas, F. R.; Peterson, K. A. Accurate Ab Initio Potential Energy Surfaces for the 3Aʹʹ and 3Aʹ Electronic States of the O(3P)+HBr System. J. Chem. Phys. 2012, 136 (17), 174316. https://doi.org/10.1063/1.4705428.

    28. 2011

  28. Aoto, Y. A.; de Oliveira-Filho, A. G. S.; Franzreb, K.; Ornellas, F. R. Metastable BrO2+ and NBr2+ Molecules in the Gas Phase. J. Chem. Phys. 2011, 134 (10), 104303. https://doi.org/10.1063/1.3562121.
  29. de Lima Batista, A. P.; de Oliveira-Filho, A. G. S.; Ornellas, F. R. Excited Electronic States, Transition Probabilities, and Radiative Lifetimes of CAs: A Theoretical Contribution and Challenge to Experimentalists. J. Phys. Chem. A 2011, 115 (30), 8399–8405. https://doi.org/10.1021/jp204497p.
  30. de Oliveira-Filho, A. G. S.; Alves, T. V.; Ribas, V. W.; Ferrão, L. F. A.; Roberto-Neto, O.; Machado, F. B. C.; Ornellas, F. R. A CASSCF/MRCI Study of the Low-Lying Electronic States of the BeS Molecule. Int. J. Quantum Chem. 2011, 111 (7–8), 1694–1700. https://doi.org/10.1002/qua.22779.
  31. de Oliveira-Filho, A. G. S.; Aoto, Y. A.; Ornellas, F. R. Full-Dimensional Analytical Ab Initio Potential Energy Surface of the Ground State of HOI. J. Chem. Phys. 2011, 135 (4), 044308. https://doi.org/10.1063/1.3615545.
  32. de Oliveira-Filho, A. G. S.; Ornellas, F. R. Electronic Structure and Spectra of a New Molecular Species: SI. A Theoretical Contribution. Chem. Phys. Lett. 2011, 510 (1–3), 31–35. https://doi.org/10.1016/j.cplett.2011.04.099.

    33. 2009

  33. Aoto, Y. A.; de Oliveira-Filho, A. G. S.; Ornellas, F. R. Isomers on the [H, S₂, Cl] Potential Energy Surface: A High Level Investigation. J. Mol. Struct. THEOCHEM 2009, 902 (1–3), 90–95. https://doi.org/10.1016/j.theochem.2009.02.016.
  34. de Oliveira-Filho, A. G. S.; Aoto, Y. A.; Ornellas, F. R. New Molecular Species of Potential Interest to Atmospheric Chemistry: Isomers on the [H, S2, Br] Potential Energy Surface. J. Phys. Chem. A 2009, 113 (7), 1397–1402. https://doi.org/10.1021/jp8079793.

    35. 2008

  35. Alves, T. V.; de Oliveira-Filho, A. G. S.; Ornellas, F. R. The Reaction of Methyl Radical with Nitrogen Atom on the Triplet Potential Energy Surface: A CCSD(T)/CBS Characterization. Chem. Phys. Lett. 2008, 457 (1–3), 36–41. https://doi.org/10.1016/j.cplett.2008.03.081.