{"id":251,"date":"2018-09-08T11:03:04","date_gmt":"2018-09-08T13:03:04","guid":{"rendered":"http:\/\/sites.usp.br\/compuspeckin\/?page_id=251"},"modified":"2020-07-08T15:58:33","modified_gmt":"2020-07-08T18:58:33","slug":"publications","status":"publish","type":"page","link":"https:\/\/sites.usp.br\/compuspeckin\/publications\/","title":{"rendered":"Publications"},"content":{"rendered":"
    \n

    2020<\/strong><\/p>\n

  1. Dias Vicentini, E.; de Lima Batista, A. P.; Sampaio de Oliveira-Filho, A. G. Computational Mechanistic Investigation of the Fe + CO 2 \u2192 FeO + CO Reaction. Phys. Chem. Chem. Phys. 2020, 19. https:\/\/doi.org\/10.1039\/D0CP00479K<\/a>.<\/li>\n

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  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] \u2212 in Methyl-Bambus[6]Uril Cavity. New J. Chem. 2020, 44 (7), 2697\u20132700. https:\/\/doi.org\/10.1039\/C9NJ05352B<\/a>.<\/li>\n

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  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<\/a>.<\/li>\n

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  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<\/a>.<\/li>\n

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  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.; C\u00f3rdoba 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<\/a>.<\/li>\n

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  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\u2013NO Bond Lability: Computational Insight. New J. Chem. 2020. https:\/\/doi.org\/10.1039\/D0NJ01340D<\/a>.<\/li>\n

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  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<\/a>.<\/li>\n

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    2019<\/strong><\/p>\n

  8. Shu, Y.; Kryven, J.; Sampaio de Oliveira-Filho, A. G.; Zhang, L.; Song, G.-L.; Li, S. L.; Meana-Pa\u00f1eda, 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 2\u03a3+ State of OH by Molecular Hydrogen. J. Chem. Phys. 2019, 151 (10), 104311. https:\/\/doi.org\/10.1063\/1.5111547<\/a>.<\/li>\n

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  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\u2013H Bond Activation: A Computational Study. New J. Chem. 2019, 43 (31), 12257\u201312263. https:\/\/doi.org\/10.1039\/C9NJ02760B<\/a>.<\/li>\n

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  10. Dourado, A. H. B.; da Silva, A. G. M.; Pastri\u00e1n, 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.; C\u00f3rdoba 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\u2013103. https:\/\/doi.org\/10.1016\/j.jcat.2019.05.032<\/a>.<\/li>\n

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    2018<\/strong><\/p>\n

  11. Pastri\u00e1n, 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.; C\u00f3rdoba 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\u20136272. https:\/\/doi.org\/10.1021\/acscatal.8b00726<\/a>.<\/li>\n
  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<\/a>.<\/li>\n

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    2017<\/strong><\/p>\n

  13. Aoto, Y. A.; de Lima Batista, A. P.; K\u00f6hn, 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\u20135316. https:\/\/doi.org\/10.1021\/acs.jctc.7b00688<\/a>.<\/li>\n
  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\u20134654. https:\/\/doi.org\/10.1002\/slct.201700727<\/a>.<\/li>\n
  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\u201313867. https:\/\/doi.org\/10.1039\/C7CP01642E<\/a>.<\/li>\n
  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\u2013307. https:\/\/doi.org\/10.1021\/acsomega.6b00411<\/a>.<\/li>\n
  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\u20137501. https:\/\/doi.org\/10.1039\/C6RA26576F<\/a>.<\/li>\n

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    2016<\/strong><\/p>\n

  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\u2013122. https:\/\/doi.org\/10.5935\/0100-4042.20150168<\/a>.<\/li>\n

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    2015<\/strong><\/p>\n

  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\u201361. https:\/\/doi.org\/10.1016\/j.comptc.2015.04.020<\/a>.<\/li>\n
  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\u2013Orbit Effects on the Energetic Profile Characterization and Molecular Properties. Chem. Phys. Lett. 2015, 623, 22\u201328. https:\/\/doi.org\/10.1016\/j.cplett.2015.01.040<\/a>.<\/li>\n
  21. Gon\u00e7alves 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<\/a>.<\/li>\n

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    2014<\/strong><\/p>\n

  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\u201312088. https:\/\/doi.org\/10.1021\/jp509430p<\/a>.<\/li>\n
  23. de Oliveira-Filho, A. G. S.; Ornellas, F. R.; Bowman, J. M. Quasiclassical Trajectory Calculations of the Rate Constant of the OH + HBr \u2192 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\u2013712. https:\/\/doi.org\/10.1021\/jz5000325<\/a>.<\/li>\n

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    2013<\/strong><\/p>\n

  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<\/a>.<\/li>\n
  25. de Oliveira-Filho, A. G. S.; Ornellas, F. R.; Peterson, K. A. Erratum: \u201cAccurate Ab Initio Potential Energy Surfaces for the 3A\u02ba and 3A\u02b9 Electronic States of the O(3P)+HBr System\u201d [J. Chem. Phys. 136, 174316 (2012)]. J. Chem. Phys. 2013, 139 (12), 129901. https:\/\/doi.org\/10.1063\/1.4824315<\/a>.<\/li>\n
  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\u201312710. https:\/\/doi.org\/10.1021\/jp4090684<\/a>.<\/li>\n

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    2012<\/strong><\/p>\n

  27. de Oliveira-Filho, A. G. S.; Ornellas, F. R.; Peterson, K. A. Accurate Ab Initio Potential Energy Surfaces for the 3A\u02b9\u02b9 and 3A\u02b9 Electronic States of the O(3P)+HBr System. J. Chem. Phys. 2012, 136 (17), 174316. https:\/\/doi.org\/10.1063\/1.4705428<\/a>.<\/li>\n

    <\/p>\n

    2011<\/strong><\/p>\n

  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<\/a>.<\/li>\n
  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<\/a>.<\/li>\n
  30. de Oliveira-Filho, A. G. S.; Alves, T. V.; Ribas, V. W.; Ferr\u00e3o, 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\u20138), 1694\u20131700. https:\/\/doi.org\/10.1002\/qua.22779<\/a>.<\/li>\n
  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<\/a>.<\/li>\n
  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\u20133), 31\u201335. https:\/\/doi.org\/10.1016\/j.cplett.2011.04.099<\/a>.<\/li>\n

    <\/p>\n

    2009<\/strong><\/p>\n

  33. Aoto, Y. A.; de Oliveira-Filho, A. G. S.; Ornellas, F. R. Isomers on the [H, S\u2082, Cl] Potential Energy Surface: A High Level Investigation. J. Mol. Struct. THEOCHEM 2009, 902 (1\u20133), 90\u201395. https:\/\/doi.org\/10.1016\/j.theochem.2009.02.016<\/a>.<\/li>\n
  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\u20131402. https:\/\/doi.org\/10.1021\/jp8079793<\/a>.<\/li>\n

    <\/p>\n

    2008<\/strong><\/p>\n

  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\u20133), 36\u201341. https:\/\/doi.org\/10.1016\/j.cplett.2008.03.081<\/a>.<\/li>\n<\/ol>\n","protected":false},"excerpt":{"rendered":"

    2020 Dias Vicentini, E.; de Lima Batista, A. P.; Sampaio de Oliveira-Filho, A. G. Computational Mechanistic Investigation of the Fe + CO 2 \u2192 FeO + CO Reaction. Phys. Chem. Chem. Phys. 2020, 19. https:\/\/doi.org\/10.1039\/D0CP00479K. Cicolani, R. S.; de Oliveira-Filho, A. G. S.; de L. Batista, A. P.; Demets, G. J.-F. Formation of the Non-Classical[…]<\/a><\/p>\n","protected":false},"author":748,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":"","_links_to":"","_links_to_target":""},"class_list":["post-251","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/sites.usp.br\/compuspeckin\/wp-json\/wp\/v2\/pages\/251","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/sites.usp.br\/compuspeckin\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/sites.usp.br\/compuspeckin\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/sites.usp.br\/compuspeckin\/wp-json\/wp\/v2\/users\/748"}],"replies":[{"embeddable":true,"href":"https:\/\/sites.usp.br\/compuspeckin\/wp-json\/wp\/v2\/comments?post=251"}],"version-history":[{"count":4,"href":"https:\/\/sites.usp.br\/compuspeckin\/wp-json\/wp\/v2\/pages\/251\/revisions"}],"predecessor-version":[{"id":333,"href":"https:\/\/sites.usp.br\/compuspeckin\/wp-json\/wp\/v2\/pages\/251\/revisions\/333"}],"wp:attachment":[{"href":"https:\/\/sites.usp.br\/compuspeckin\/wp-json\/wp\/v2\/media?parent=251"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}