{"id":2936,"date":"2021-02-12T16:49:26","date_gmt":"2021-02-12T19:49:26","guid":{"rendered":"http:\/\/hub.aptor.software\/cine\/?page_id=2936"},"modified":"2022-05-19T11:27:27","modified_gmt":"2022-05-19T14:27:27","slug":"papers-computational-material-science-and-chemistry","status":"publish","type":"page","link":"https:\/\/www.cine.org.br\/en\/sobre-nos-topo\/papers-computational-material-science-and-chemistry\/","title":{"rendered":"Papers – Computational Materials Science and Chemistry"},"content":{"rendered":"
2022<\/em><\/h5>\r\n
<\/h5>\r\n

97. A. C. Dias, H. Bragan\u00e7a, M. P. Lima, and J. L. F. Da Silva. First-principles investigation of the role of Cr in the electronic properties of the two-dimensional MoxCr1 \u2013 xSe2<\/sub> and WxCr1<\/sub> \u2013 xSe2<\/sub> Alloys<\/em><\/a>, Physical Review Materials, (2022).<\/p>\r\n

96. T. C. Louren\u00e7o, L. M. S. Barros, C. G. Anchieta, T. C. M. Nepel, J. P. O. J\u00falio, L. G. Dias, R. M. Filho, G. Doubek, and J. L. F. Da Silva. Tuning aprotic solvent properties with long alkyl chain ionic liquid for lithium-based electrolyte<\/em>s<\/a>, Journal of Materials Chemistry A, (2022).<\/p>\r\n

95. M. S. Oz\u00f3rio, A. C. Dias, J. F. R. V. Silveira, J. L. F. Da Silva. The role of the inorganic halide complex in the excitonic and optoelectronic properties of lead-free zerodimensional perovskites<\/a>,<\/em> Journal of Physical Chemistry C 16<\/strong>, 7245\u20137255 (2022).<\/p>\r\n

94. G. K. Inui, J. F. R. V. Silveira, A. C. Dias, R. Besse, and J. L. F. Da Silva. Ab initio screening of two-dimensional CuQx<\/sub> and AgQx<\/sub> chalcogenides<\/em><\/a>, Journal of Physics, Condensed Matter, (2022).<\/p>\r\n

93. M. N. Collacique, V. K. Ocampo-Restrepo, and J. L. F. Da Silva. <\/span>Ab initio <\/span><\/i>\u00a0<\/span><\/i>investigation of the role of the d-states on the adsorption and activation properties of CO<\/span><\/i>2<\/sub> <\/span><\/i>on 3d, 4d, and 5d transition-metal clusters<\/span><\/i><\/a>, Journal of Chemical Physics 156<\/strong>, 124106 <\/span>(2022).<\/span><\/p>\r\n

92. \u00a0A. S. Malik, T. Liu, M. Rittiruam, T. Saelee, J. L. F. Da Silva, S. Praserthdam, and P.\u00a0 Praserthdam<\/span>. On a high photocatalytic activity of high-noble alloys Au\u2013Ag \/TiO2<\/sub><\/a><\/span><\/i>\u00a0<\/span><\/i>catalysts\u00a0 during oxygen evolution reaction of water oxidation<\/span><\/i><\/a>, Scientific Reports <\/span>12, 2604 (2022).<\/span><\/b><\/p>\r\n

<\/b>91. M. Rittiruam, P. Sartsri, N. Buasuk, A. Guntida, T. Saelee N. Kerdprasit, P. Aphichoksiri, S. Praserthdam, J. L. F. Da Silva, P. Praserthdam. Experimental<\/i> and DFT investigations of the performance of ZrO<\/i>2<\/sub> <\/i>catalysts modified with Ce,<\/i> L<\/i>a , Y, Mg, and Ba oxides during methyl stearate ketonization<\/i><\/a>, Applied Surface Science 585<\/b>, 152627 (2022).<\/span><\/p>\r\n

90. A. Oliveira, J. L. F. Da Silva, M. G. Quiles. <\/span>Molecular property prediction and molecular design using a supervised grammar variational autoencoder<\/a>, <\/span><\/i>Journal of\u00a0 Chemical Information and Modeling 62<\/b>, 817\u2013828 (2022). <\/span>\u00a0<\/span><\/p>\r\n

<\/b>89. P. H. L. Ferreira, A. M. Sampaio, and L. J. A. Siqueira. <\/span>Energy and powerperformances of binary mixtures of ionic liquids in planar and porous electrodes by molecular dynamics simulations<\/a>, <\/i>Electrochimica Acta 410<\/b>, 139982 (2022).<\/span><\/p>\r\n

88. L. G. Verga, P. C. D. Mendes, V. K. Ocampo-Restrepo, and J. L. F. Da Silva. <\/span>Exploring the adsorption site Coordination as a strategy to tune copper catalysts for CO<\/span><\/i>2<\/sub><\/span><\/i> electro-reduction<\/span><\/i><\/a>, Catalysis Science & Technology <\/span>12<\/b>, 869-879 (2022).<\/span><\/p>\r\n

87. K. F. Andriani, P. F. Sousa, F. O. Morais and J. L. F. Da Silva. <\/span>Role of quantum-size effects on the dehydrogenation of CH<\/span><\/i>4<\/sub><\/span><\/i> on 3d TM<\/span><\/i>n<\/sub><\/span><\/i> clusters: DFT calculations combined with data mining<\/span><\/i><\/a>, Catalysis Science & Technology 12<\/b>, 916-926 (2022). <\/span><\/p>\r\n

 <\/p>\r\n

2021<\/em><\/h5>\r\n

<\/p>\r\n

 <\/p>\r\n

86. V. K. Ocampo-Restrepo, L. G. Verga and J. L. F. Da Silva. <\/span>Ab initio study of <\/span><\/i>the C \u2013 O bond dissociation in CO<\/span><\/i>2<\/sub> <\/span><\/i>reduction by redox and carboxyl routes on 3d <\/span><\/i>transition-metal systems<\/span><\/i><\/a>, Journal of Physical Chemistry <\/span>C<\/b> 125<\/b>, 26296\u201326306 (2021). <\/span><\/p>\r\n

85.L. F. Rasteiro, R. A. De Sousa, L. H. Vieira, V. K. Ocampo-Restrepo, L. G. Verga, J. M. Assaf, J. L. F. Da Silva and E. M. Assaf. Insights into the alloy-support synergistic effects for the CO<\/i>2<\/sub><\/i> hydrogenation towards metanol on oxide-supported Ni<\/i>5<\/sub><\/i>Ga<\/i>3<\/sub><\/i> catalysts: An experimental and DFT Study<\/i><\/a>, Applied Catalysis B: Environmental 302,<\/b> 120842 (2021).\u00a0<\/span><\/p>\r\n

84. J. P. A. de Mendon\u00e7a, T. C. Louren\u00e7o, L. P. M. Freitas, A. A. E. Santo, G. T. Feliciano and J. L. F. Da Silva. <\/span>Molecular dynamics investigation of the structural and energetic properties\u00a0 of CeO<\/span><\/i>2<\/sub><\/span><\/i>-MO<\/span><\/i>x<\/sub><\/span><\/i><\/a>(M=Gd,La,Ce,Zr) Nanoparticles<\/a>, <\/span><\/i>Materials Advances 2<\/strong>, <\/span>7759 – 7772 (2021).<\/span><\/p>\r\n

83. H. Brasil, A. F. B. Bittencourt, K. C. E. S. Yokoo, P. C. D. Mendes, L. G. Verga, K.F. Andriani, R. Landers, J. L. F. Da Silva and G. P. Valen\u00e7a. Synthesis modificationof hydroxyapatite surface for ethanol conversion: the role of the acidic\/basic sitesratio<\/a>,<\/i> Journal of Catalysis 404<\/strong>, 802-813 (2021).<\/span><\/p>\r\n

82. G. F. L. Pereira,\u00a0 E. E. Fileti and L. J. A. Siqueira. Comparing graphite and graphene oxide supercapacitors with a constant potential model<\/a>, The Journal of\u00a0 Physical Chemistry C125, 2318\u20132326 (2021).<\/p>\r\n

81. R. C. Bezerra, J. P. A. Mendon\u00e7a, P. C. D. Mendes, R. R. Passos and J. L. F. Da Silva. Role of the OH-group in the adsorption properties of methanol, ethanol, and ethylene glycol on 15-atom 3d, 4d, and5dtransition-metal clusters<\/i><\/a>, Physical Chemistry Chemical Physics 23,<\/b> 17533\u201317566 (2021).<\/p>\r\n

80. R. Besse, J. F. R. V. Silveira, Z. Jiang, D. West, S. Zhang and J. L. F. Da Silva. Beyond the anderson rule: importance of interfacial dipole and hybridization invan der waals heterostructures<\/i><\/a>, 2D Materials 8<\/b>, 041002 (2021).<\/p>\r\n

79. L. C. Azevedo, G. A. Pinheiro, M. G. Quiles, J. L. F. Da Silva and R. C. Prati. Systematic\u00a0 investigation\u00a0 of\u00a0 error\u00a0 distribution\u00a0 in\u00a0 machine\u00a0 learning\u00a0 algorithms applied\u00a0 to\u00a0 the\u00a0 quantum-chemistry\u00a0 QM9\u00a0 dataset\u00a0 using\u00a0 the\u00a0 bias\u00a0 and\u00a0 variance decomposition<\/a>,<\/i> Journal of Chemical Information and Modeling 9<\/b>, 4210\u20134223<\/span> (2021).<\/span><\/p>\r\n

78. A. C. Dias, M. P. Lima and J. L. F. Da Silva. <\/span>Role of structural phases andoctahedra distortions in the optoelectronic and excitonic properties of C<\/span><\/i>s<\/span><\/i>G<\/span><\/i>e<\/span><\/i>X<\/span><\/i>3<\/sub><\/span><\/i><\/a>(X=Cl,Br,I) perovskites<\/a>,<\/span><\/i>\u00a0The Journal of Physical Chemistry\u00a0C\u00a0<\/span>125<\/b>, 19142\u2013 19155 (2021).<\/span><\/p>\r\n

77. H. A. B. Fonseca, L. G. Verga, J. L. F. Da Silva<\/span>. Ab initio study of CO<\/a><\/span><\/i>2<\/sub><\/span><\/i> activation on pristine and Fe-decorated WS<\/span><\/i>2<\/sub><\/span><\/i> nanoflakes<\/span><\/i><\/a>, The Journal of Physical Chemistry A\u00a0125<\/b>, 7769\u20137777 (2021).<\/span><\/p>\r\n

76. A. F. B. Bittencourt, P. C. D. Mendes, G. P. Valen\u00e7a, and J. L. F. Da Silva. <\/span>Acid-baseproperties of hydroxyapatite (0001) by the adsorption of probe molecules:\u00a0 An ab initio investigation<\/span><\/i><\/a>, Physical Review Materials 5<\/strong>, 075003 (2021).<\/span><\/p>\r\n

75. F. O. Morais, K. F. Andriani, and J. L. F. Da Silva, <\/span>Investigation of the stabilitymechanisms of 8-atom binary metal clusters using DFT calculations and k-meansclustering algorithm<\/span><\/i><\/a>, Journal of Chemical Information and Modeling 61<\/b>, 3411-3420 (2021).<\/span><\/p>\r\n

74. R. M. de Souza, T. C. Louren\u00e7o, L. J. A. Siqueira, M. Karttunen, J. L. F. Da Silva, and L. G. Dias. <\/span>Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid<\/span><\/i><\/a>, Journal of Molecular Liquids <\/span>338<\/b>, 116648 (2021).<\/span><\/p>\r\n

73. L. P. M. Freitas, A. A. E. Santo, T. C. Lourenco, J. L. F. Da Silva and G. T. Feliciano. Steric and electrostatic effects on the diffusion of CH<\/i>4<\/sub><\/i>\/CH<\/i>3<\/sub><\/i>OH in copper-exchanged zeolites: insights from enhanced sampling molecular dynamics and free energy calculations<\/i><\/a>, Langmuir <\/span>37<\/b>, 26, 8014\u20138023 (2021).<\/span><\/p>\r\n

72. K. E. A. Batista, M. D. Soares, M. G. Quiles, M. J. Piotrowski and J. L. F. Da Silva. <\/span>Energy decomposition to access the stability changes induced by CO adsorption on transition-metal 13-atom clusters<\/span><\/i><\/a>, Journal of Chemical Information and Modeling <\/span>5<\/b>, 2294-2301 (2021).<\/span><\/p>\r\n

71. T. C. Louren\u00e7o, L. G. Dias and J. L. F. Da Silva. <\/span>Theoretical investigation of the Na<\/span><\/i>+<\/sup><\/span><\/i> transport mechanism and electrolyte performance in ionic liquids sodium-ion electrolytes<\/span><\/i><\/a>, ACS Applied Energy Materials <\/span>4<\/b>, 4444-4458 (2021).<\/span><\/p>\r\n

70. A. C. Dias, H. Bragan\u00e7a, J. P. A. de Mendon\u00e7a and J. L. F. Da Silva. Excitonic effects on two-dimensional transition-metal dichalcogenide monolayers: the impact on the solar cell efficiency<\/i><\/a>, ACS Applied Energy Materials 4<\/b>, 3265-3278 (2021).<\/p>\r\n

69. B. Mounssef Jr., S. F. A. Morais, A. P. L. Batista, L. W. de Lima and A. A. C. Braga. <\/span>DFT study of H2<\/sub> adsorption at Cu\u2212SSZ\u221213 zeolite: a cluster approach<\/span><\/i><\/a>, Physical Chemistry Chemical Physics <\/span>23<\/b>, 9980-9990 (2021).<\/span><\/p>\r\n

68. P. Fel\u00edcio-Sousa, K. F. Andriani and J. L. F. Da Silva. <\/span>Ab initio investigation of the role of the d-states occupation on the adsorption properties of H<\/span><\/i>2<\/sub><\/span><\/i>, CO, CH<\/span><\/i>4<\/sub><\/span><\/i> and CH<\/span><\/i>3<\/sub><\/span><\/i>OH on the Fe<\/span><\/i>13<\/sub><\/span><\/i>, Co<\/span><\/i>13<\/sub><\/span><\/i>, Ni<\/span><\/i>13<\/sub><\/span><\/i> and Cu<\/span><\/i>13<\/sub><\/span><\/i> clusters<\/span><\/i><\/a>, Physical Chemistry Chemical Physics <\/span>23<\/b>, 8739-8751 (2021).<\/span><\/p>\r\n

67. J. F. R. V. Silveira, R. Besse and J. L. F. Da Silva. <\/span>Stacking order effects on the electronic and optical properties of graphene\/transition metal dichalcogenide Van der Waals heterostructures<\/a>,<\/span><\/i> ACS Applied Electronic Materials <\/span>3<\/b>, 1671-1680 (2021).<\/span><\/p>\r\n

66. J. Mucelini, M. G. Quiles, R. C. Prati and J. L. F. Da Silva. <\/span>A correlation-based framework for insights extraction from quantum chemistry databases: the nanoclusters examples<\/span><\/i><\/a>, Journal of Chemical Information and Modeling <\/span>61<\/b>, 1125-1135 (2021).<\/span><\/p>\r\n

65. L. G. Verga, P. C. D. Mendes, V. K. Ocampo-Restrepo and J. L. F. Da Silva. <\/span>The role of site coordination on the CO<\/span><\/i>2<\/sub><\/span><\/i> electro-reduction pathway on stepped and defected copper surfaces<\/span><\/i><\/a>, Catalysis Science and Technology <\/span>11<\/b>, 2270-2781 (2021).<\/span><\/p>\r\n

64. M. S. Oz\u00f3rio, S. Malladi, R. Besse and J. L. F. Da Silva. <\/span>The role of A-cations in the polymorphic stability and optoelectronic properties of ASnI<\/span><\/i>3<\/sub><\/span><\/i> perovskites<\/span><\/i><\/a>, Physical Chemistry Chemical Physics <\/span>23<\/b>, 2286-2297 (2021).<\/span><\/p>\r\n

63. P. C. D. Mendes, L. G. Verga and J. L. F. Da Silva. <\/span>Ab initio screening of Pt-based transition-metal nanoalloys using descriptors derived from the adsorption and activation of CO<\/span><\/i>2<\/sub><\/span><\/i><\/a>, Physical Chemistry Chemical Physics <\/span>23<\/b>, 6029-6041 (2021).<\/span><\/p>\r\n

62. A. B. Almeida, S. V. Buldyrev, A. M. Alencar and N. Giovambattista. <\/span>How small is too small for the capillarity theory?<\/span><\/i><\/a>, Journal of Physics Chemistry <\/span>125<\/b>, 5335-5348 (2021).<\/span><\/p>\r\n

61. M. P. Lima, R. Besse and J. L. F. Da Silva. <\/span>Ab initio investigation of topological phase transitions induced by pressure in trilayer van der Waals structures: the example of h-BN\/SnTe\/h-BN<\/span><\/i><\/a>, Journal of Physics: Condensed Matter <\/span>33<\/b>, 025003 (2021).<\/span><\/p>\r\n

60. N. A. M. S. Caturello, R. Besse, J. F. R. V. Silveira, M. P. Lima and J. L. F. Da Silva. <\/span>First-principles insights into the role of edges in the binding mechanisms of Au<\/span><\/i>4<\/sub><\/span><\/i> clusters on MoSe<\/span><\/i>2<\/sub><\/span><\/i> nanofiakes<\/span><\/i><\/a>, Physica E: Low-dimensional Systems and Nanostructures <\/span>126<\/b>, 114472 (2021).<\/span><\/p>\r\n

 <\/p>\r\n

<\/p>\r\n

2020<\/em><\/h5>\r\n

 <\/p>\r\n

59. M. S. Oz\u00f3rio, W. X. C. Oliveira, J. F. R. V. Silveira, A. F. Nogueira and J. L. F. Da Silva. <\/span>Novel zero-dimensional lead-free bismuth based perovskites: from synthesis to structural and optoelectronic characterization<\/span><\/i><\/a>, Materials Advances <\/span>1<\/b>, 3439-3448 (2020).<\/span><\/p>\r\n

58. G. A. Pinheiro, J. Mucelini,\u00a0 M. D. Soares,\u00a0 R. C. Prati,\u00a0 J. L. F. Da Silva and M. G. Quiles. <\/span>Machine learning prediction of nine molecular properties based on the SMILES representation of the QM9 quantum-chemistry dataset<\/span><\/i><\/a>, Journal of Physical Chemistry A <\/span>124<\/b>, 9854\u20139866 (2020).<\/span><\/p>\r\n

57. N. A. M. S. Caturello, J. F. R. V. Silveira and J. L. F. Da Silva. <\/span>Ab initio insights into the stabilization and binding mechanisms of MoS<\/span><\/i>2<\/sub><\/span><\/i> nanofiakes supported on graphene<\/span><\/i><\/a>, Physical Chemistry Chemical Physics <\/span>22<\/b>, 26865-26875 (2020).<\/span><\/p>\r\n

56. A. M. Sampaio, G. F. L. Pereira, M. Salanne and L. J. A. Siqueira. <\/span>Comparing the performance of sulfonium and phosphonium ionic liquids as electrolytes for supercapacitors by molecular dynamics simulations<\/span><\/i><\/a>, Electrochimica Acta <\/span>364<\/b>, 137181 (2020).<\/span><\/p>\r\n

55. T. C. Louren\u00e7o, M. Ebadi, D. Brandell, J. L. F. Da Silva and L. T. Costa. <\/span>Interfacial structures in ionic liquid based ternary electrolytes for lithium-metal batteries: a molecular dynamics study<\/span><\/i><\/a>, Journal of Physical Chemistry B <\/span>124<\/b>, 9648-9657 (2020).<\/span><\/p>\r\n

54. A. C. R. Gomes, T. M. de Souza, J. L. F. Da Silva and B. R. L. Galv\u00e3o. <\/span>An ab initio investigation of the adsorption properties of water on binary AlSi clusters<\/span><\/i><\/a>, Physical Chemistry Chemical Physics <\/span>22<\/b>, 24669-24676 (2020).<\/span><\/p>\r\n

53. R. L. H. Freire, Marcelo O. Orlandi and J. L. F. Da Silva. <\/span>Ab initio investigation of the role of charge transfer in the adsorption properties of H<\/span><\/i>2<\/sub><\/span><\/i>, N<\/span><\/i>2<\/sub><\/span><\/i>, O<\/span><\/i>2<\/sub><\/span><\/i>, CO, NO, CO<\/span><\/i>2<\/sub><\/span><\/i>, NO<\/span><\/i>2<\/sub><\/span><\/i>, and CH <\/span><\/i>4<\/sub><\/span><\/i> on the van der waals layered Sn<\/span><\/i>3<\/sub><\/span><\/i> O<\/span><\/i>4<\/sub><\/span><\/i> semiconductor<\/span><\/i><\/a>, Physical Review Materials <\/span>4<\/b>, 104002 (2020).<\/span><\/p>\r\n

52. R. Costa-Amaral, A. Forhat, N. A. M. S. Caturello and J. L. F. Da Silva. <\/span>Unveiling the nature of <\/span><\/i>3<\/span>d, <\/span><\/i>4<\/span>d, and <\/span><\/i>5<\/span>d transition-metal adatoms interaction on MoS<\/span><\/i>2<\/sub><\/span><\/i>(<\/span><\/i>0001<\/span>) monolayer: a DFT-D3 investigation<\/span><\/i><\/a>, Surface Science <\/span>701<\/b>, 121700 (2020).<\/span><\/p>\r\n

51. A. P. L. Batista, A. G. S. de Oliveira-Filho and A. A. C. Braga. <\/span>Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated CO<\/span><\/i>2<\/sub><\/span><\/i> to CO conversion<\/span><\/i><\/a>, Theoretical Chemistry Accounts <\/span>139<\/b>, (2020).<\/span><\/p>\r\n

50. G. A. Pinheiro, J. L. F. Da Silva, M. D. Soares and M. G. Quiles. <\/span>A graph-based clustering analysis of the QM9 dataset via SMILES descriptors<\/span><\/i><\/a>, Proceedings of the 20<\/span>th <\/span><\/i>International Conference on Computational Science and its Applications ICCSA, 2020, Cagliari. Lecture Notes in Computer Science LNCS. New York: Springer, 2020, V. 12249, 421-433 (2020).<\/span><\/p>\r\n

49. L. Cabral, V. Lopez-Richard, J. L. F. Da Silva, G. E. Marques, M. P. Lima, Y. J. Onofre, M. D. Teodoro and M. P. F. de Godoy. <\/span>Insights into the nature of optically active defects of ZnO<\/span><\/i><\/a>, Journal of Luminescence <\/span>227<\/b>, 117536 (2020).<\/span><\/p>\r\n

48. J. F. R. V. Silveira and J. L. F. Da Silva. <\/span>Mixed halide lead-free double perovskite alloys for band gap engineering<\/span><\/i><\/a>, ACS Applied Materials Energy <\/span>3<\/b>, 7364-7371 (2020).<\/span><\/p>\r\n

47. R. C. Bezerra, P. C. D. Mendes, R. R. Passos and J. L. F. Da Silva. <\/span>Ab initio investigation of the role of transition-metal dopants in the adsorption properties of ethylene glycol on doped Pt(<\/span><\/i>100<\/span>) surfaces<\/span><\/i><\/a>, Physical Chemistry Chemical Physics <\/span>22<\/b>, 17646-17658 (2020).<\/span><\/p>\r\n

46. M. Srikanth, M. S. Oz\u00f3rio and J. L. F. Da Silva. <\/span>Optical and dielectric properties of lead perovskite and iodoplumbate complexes: an ab initio study<\/span><\/i><\/a>, Physical Chemistry Chemical Physics <\/span>22<\/b>, 18423-18434 (2020).<\/span><\/p>\r\n

45. H. M. Cezar, S. Canuto and K. Coutinho. <\/span>DICE: a monte Carlo code for molecular simulation including the configurational bias monte Carlo Method<\/span><\/i><\/a>, Journal of Chemical Information and Modeling <\/span>60<\/b>, 3472-3488 (2020).<\/span><\/p>\r\n

44. A. M. Sampaio and L. J. A. Siqueira. <\/span>Ether-functionalized sulfonium ionic liquid and its binary mixtures with acetonitrile as electrolyte for electrochemical double layer capacitors: a molecular dynamics study<\/span><\/i><\/a>, Journal of Physical Chemistry B <\/span>124<\/b>, 6679-6689 (2020).<\/span><\/p>\r\n

43. E. D. Vicentini, A. P. L. Batista and A. G. S. Oliveira-Filho. <\/span>Computational mechanistic investigation of the Fe <\/span><\/i>+ <\/span>CO<\/span><\/i>2<\/sub><\/span><\/i> \u2192 FeO <\/span><\/i>+ <\/span>CO reaction<\/span><\/i><\/a>, Physical Chemistry Chemical Physics <\/span>22<\/b>, 16943-16948 (2020).<\/span><\/p>\r\n

42. M. Sch\u00fctz, M. Muhra, K. Freitag, C. Gemel, S. Kahlal, J.-Y. Saillard, A. C. H. Da Silva, J. L. F. Da Silva, T. F. F\u00e4ssler and R. A. Fischer. <\/span>Contrasting structure and bonding of a copper rich and a zinc rich intermetallic Cu\/Zn cluster<\/span><\/i><\/a>, Inorganic Chemistry <\/span>59<\/b>, 9077-9085 (2020).<\/span><\/p>\r\n

41. K. F. Andriani, J. Mucelini and J. L. F. Da Silva. <\/span>Methane dehydrogenation on 3d 13-atoms transition-metal clusters \u2013 a DFT investigation<\/span><\/i><\/a>, Fuels <\/span>275<\/b>, 117790 (2020).<\/span><\/p>\r\n

40. M. S. Oz\u00f3rio, K. F. Andriani and J. L. F. Da Silva. <\/span>A hybrid-DFT investigation of Ce oxidation state upon adsorption of F, Na, Ni, Pd and Pt on the (CeO<\/span><\/i>2<\/sub><\/span><\/i>)<\/span><\/i>6<\/sub><\/span><\/i> cluster<\/span><\/i><\/a>, Physical Chemistry Chemical Physics <\/span>22<\/b>, 14099-14108 (2020).<\/span><\/p>\r\n

39. P. C. D. Mendes, V. K. Ocampo-Restrepo and J. L. F. Da Silva. <\/span>Ab initio investigation of quantum size effects on the adsorption of CO<\/span><\/i>2<\/sub><\/span><\/i>, CO, H<\/span><\/i>2<\/sub><\/span><\/i>O, and H<\/span><\/i>2<\/sub><\/span><\/i> on transition-metal particles<\/span><\/i><\/a>, Physical Chemistry Chemical Physics <\/span>22<\/b>, 8998-9008 (2020).<\/span><\/p>\r\n

38. L. Zibordi-Besse, L. G. Verga, V. K. Ocampo-Restrepo and J. L. F. Da Silva. <\/span>Ab initio investigation of the formation mechanism of nano-interfaces between 3d-late transition- metals and ZrO<\/span><\/i>2<\/sub><\/span><\/i> nanoclusters<\/span><\/i><\/a>, Physical Chemistry Chemical Physics <\/span>22<\/b>, 8067-8076 (2020).<\/span><\/p>\r\n

37. H. M. Cezar, S. Canuto and K. Coutinho. <\/span>Understanding the absorption spectrum of mesityl oxide dye in solvents of different polarities<\/span><\/i><\/a>, Journal of Molecular Liquids <\/span>307<\/b>, 112924 (2020).<\/span><\/p>\r\n

36. D. A. C. da Silva, A. J. P. Neto, A. M. Pascon, E. E. Fileti, L. R. C. Fonseca and H. G. Zanin. Exploring doping or vacancy-modified graphene-based electrodes for applications in asymmetric supercapacitors<\/i><\/a>, Physical Chemistry Chemical Physics 22<\/b>, 3906\u20133913 (2020).<\/p>\r\n

35. P. C. D. Mendes, S. G. Justo, J. Mucelini, M. D. Soares, K. E. A. Batista, M. G. Quiles, M. J. Piotrowski<\/span>\u00a0and J. L. F. Da Silva. <\/span>Ab initio insights into the formation mechanisms of 55-atom Pt-based core-shell nanoalloys<\/span><\/i><\/a>, Journal of Physical Chemistry C <\/span>124<\/b>, 1158\u2013 1164 (2020).<\/span><\/p>\r\n

34. R. M. de Souza, L. J. A. de Siqueira, M. Karttunena and L. G. Dias. <\/span>Molecular dynamics simulations of polymer-ionic liquid (1-ethyl-3-methylimidazolium tetracyanoborate) ternary electrolyte for sodium and potassium ion batteries<\/span><\/i><\/a>, Journal of Chemical Information and Modeling <\/span>60<\/b>, 485\u2013499 (2020).<\/span><\/p>\r\n

33. K. E. A. Batista, V. K. Ocampo-Restrepo, M. D. Soares, M. G. Quiles, M. J. Piotrowski and J. L. F. Da Silva. <\/span>Ab initio investigation of CO<\/span><\/i>2<\/sub><\/span><\/i> adsorption on 13-atom <\/span><\/i>4<\/span>d clusters<\/span><\/i><\/a>,\u00a0 Journal of Chemical Information and Modeling <\/span>60<\/b>, 537\u2013545 (2020).<\/span><\/p>\r\n

32. M. S. Oz\u00f3rio, A. C. H. Da Silva and J. L. F. Da Silva. <\/span>A hybrid density functional theory\u00a0 investigation of the (CeO<\/span><\/i>2<\/sub><\/span><\/i>)<\/span><\/i>6<\/sub><\/span><\/i> clusters in the cationic, neutral, and anionic states<\/span><\/i><\/a>, Journal of Clusters Science, <\/span>31 <\/b>1213-1220 (2020).<\/span><\/p>\r\n

 <\/p>\r\n

<\/p>\r\n

2019<\/em><\/h5>\r\n

<\/p>\r\n

 <\/p>\r\n

31. R. Besse, M. P. Lima and J. L. F. Da Silva. <\/span>First-principles exploration of two- dimensional transition metal dichalcogenides based on Fe-, Co-, Ni-, and Cu-groups and their van der Waals heterostructures<\/span><\/i><\/a>, ACS Applied Energy Materials <\/span>2<\/b>, 8491\u20138501 (2019).<\/span><\/p>\r\n

30. A. M. Sampaio, E. E. Fileti and L. J. A. Siqueira. <\/span>Atomistic study of the physical properties of sulfonium-based ionic liquids as electrolyte for supercapacitors<\/span><\/i><\/a>, Journal of Molecular Liquids <\/span>296<\/b>, 112065 (2019).<\/span><\/p>\r\n

29. H. M. Cezar, G. G. Rondina and J. L. F. Da Silva. <\/span>Thermodynamic properties of <\/span><\/i>55<\/span>-atom Pt-based nanoalloys: phase changes and structural effects on the electronic properties<\/span><\/i><\/a>, Journal of Chemical Physics, <\/span>151<\/b>, 204301 (2019).<\/span><\/p>\r\n

28. J. L. Silva, I. Unger, T. A. Matias, L. R. Franco, G. Damas, L. T. Costa, K. C. F. Toledo, T. C. R. Rocha, A. N. de Brito, C.-M. Saak, K. Coutinho, K. Araki, O. Bj\u00f6rneholm, B. Brena and C. M. Araujo. <\/span>X-ray photoelectron fingerprints of high-valence rutheniumoxo complexes along the oxidation reaction pathway in an aqueous environment<\/span><\/i><\/a>, Journal of Physical Chemistry Letters <\/span>10<\/b>, 7636\u20137643 (2019).<\/span><\/p>\r\n

27. P. Fel\u00edcio-Sousa, J. Mucelini, L. Zibordi-Besse, K. F. Andriani, Y. Seminovski, R. C. Prati and J. L. F. Da Silva. <\/span>Ab initio insights into the structural, energetics, electronic, and stability properties of mixed Ce<\/span><\/i>n<\/sub><\/span><\/i>Zr<\/span><\/i>15<\/sub><\/span><\/i>-n<\/sub><\/span><\/i>O<\/span><\/i>30<\/sub><\/span><\/i> nanoclusters<\/span><\/i><\/a>, Physical Chemistry Chemical Physics <\/span>21<\/b>, 26637\u201326646, (2019).<\/span><\/p>\r\n

26. V. K. Ocampo-Restrepo, L. Zibordi-Besse and J. L. F. Da Silva. <\/span>Ab initio investigation of the atomistic descriptors in the activation of small molecules on 3d transition-metal <\/span><\/i>13<\/span>-atom clusters: the example of H<\/span><\/i>2<\/sub><\/span><\/i>, CO, H<\/span><\/i>2<\/sub><\/span><\/i>O, and CO<\/span><\/i>2<\/sub><\/span><\/i><\/a>, Journal of Chemical Physics <\/span>151<\/b>, 214301 (2019).<\/span><\/p>\r\n

25. L. D. M. Torquato, F. A. C. Pastrianc, J. A. L. Perini, K. Irikura, A. P. L. Batista, A. G. S. de Oliveira-Filho, S. I. C. de Torresi and M. V. B, Zanonia. <\/span>Relation between the nature of surface facets and the reactivity of Cu<\/span><\/i>2<\/sub><\/span><\/i>O nanostructures anchored on TiO<\/span><\/i>2<\/sub><\/span><\/i>NT@PDA electrodes in the photoelectrocatalytic conversion of CO<\/span><\/i>2<\/sub><\/span><\/i> to methanol<\/span><\/i><\/a>, Applied Catalysis B: Environmental <\/span>261<\/b>, 118221 (2019).<\/span><\/p>\r\n

24. A. J. P. Neto and E. E. Fileti. <\/span>An atomistic computational physico-chemical description of acetonitrile\/tricyanomethanide based electrolytes<\/span><\/i><\/a>, Journal of Molecular Liquids <\/span>292<\/b>, 111439 (2019).<\/span><\/p>\r\n

23. A. C. H. Da Silva, N. A. M. S. Caturello, R. Besse, M. P. Lima and J. L. F. Da Silva. <\/span>Edge, size, and shape effects on WS<\/span><\/i>2<\/sub><\/span><\/i>, WSe<\/span><\/i>2<\/sub><\/span><\/i>, and WTe<\/span><\/i>2<\/sub><\/span><\/i> nanoflake stability: design principles from an ab initio investigation<\/span><\/i><\/a>, Physical Chemistry Chemical Physics <\/span>21<\/b>, 23076\u201323084 (2019).<\/span><\/p>\r\n

22. E. E. Fileti and G. Colherinhas. <\/span>Investigating the asymmetry in the EDL response of C<\/span><\/i>60<\/sub><\/span><\/i>\/graphene supercapacitors<\/span><\/i><\/a>, Physical Chemistry Chemical Physics <\/span>21<\/b>, 15362\u201315371 (2019).<\/span><\/p>\r\n

21. G. F. L. Pereira, R. G. Pereira, M. Salanne and L. J. A. Siqueira. <\/span>Molecular dynamics simulations of ether-modified phosphonium ionic liquid confined in between planar and porous graphene electrode models<\/span><\/i><\/a>, Journal of Physical Chemistry C <\/span>123<\/b>, 10816\u201310825\u00a0 (2019).<\/span><\/p>\r\n

20. A. P. L. Batista, A. G. S. de Oliveira-Filho and A. C. C. Braga. <\/span>Unveiling the potential of scandium complexes for methane C\u2212H bond activation: a computational study<\/span><\/i><\/a>, New Journal of Chemistry <\/span>43<\/b>, 12257\u201312263 (2019).<\/span><\/p>\r\n

19. R. L. H. Freire, M. G. Masteghin, J. L. F. Da Silva and M. O. Orlandi. <\/span>Sn<\/span><\/i>3<\/sub><\/span><\/i>O<\/span><\/i>4<\/sub><\/span><\/i> exfoliation process investigated by density functional theory and modern scotch-tape experiment<\/span><\/i><\/a>, Computational Material Science <\/span>170<\/b>, 109160 (2019).<\/span><\/p>\r\n

18. P. C. D. Mendes, R. Costa-Amaral, J. F. Gomes and J. L. F. Da Silva. <\/span>The influence of hydroxy groups on the adsorption of three-carbon alcohols on Ni(<\/span><\/i>111<\/span>), Pd(<\/span><\/i>111<\/span>) and Pt(<\/span><\/i>111<\/span>) surfaces: a density functional theory study within the D3 dispersion correction<\/span><\/i><\/a>, Physical Chemistry Chemical Physics <\/span>21<\/b>, 8434-8444 (2019).<\/span><\/p>\r\n

17. C. M. O. Bastos, R. Besse, J. L. F. Da Silva and G. M. Sipahi. <\/span>Ab initio investigation of structural stability and exfoliation energies in transition metal dichalcogenides based on Ti-, V-, and Mo-group elements<\/span><\/i><\/a>, Physical Review Materials <\/span>3<\/b>, 044002 (2019).<\/span><\/p>\r\n

16. K. E. A. Batista, J. L. F. Da Silva and M. J. Piotrowski. <\/span>Adsorption of CO, NO, and\u00a0 H2<\/sub> on the Pdn<\/sub>Au55 \u2212 n<\/sub> nanoclusters: a density functional theory investigation within the van der Waals D3 corrections<\/span><\/i><\/a>, The Journal of Physical Chemistry C 123, 7431\u20137439 (2019).<\/span><\/p>\r\n

15. D. Guedes-Sobrinho, W. Wang, I. P. Hamilton, J. L. F. Da Silva and L. M. Ghiringhelli. <\/span>(Meta-)stability and core-shell dynamics of gold nanoclusters at finite temperature<\/span><\/i><\/a>, The Journal of Physical Chemistry Letters <\/span>10<\/b>, 685\u2013692 (2019).<\/span><\/p>\r\n

14. L. Cabral, F. H. Arag\u00f3n, L. Villegas-Lelovsky, M. P. Lima, W. A. A. Macedo and J. L. F. Da Silva. <\/span>Tuning the magnetic properties of FeCo thin films through the magnetoelastic effect induced by the Au underlayer thickness<\/span><\/i><\/a>, ACS applied materials & interfaces <\/span>11<\/b>, 1529\u20131537 (2019).<\/span><\/p>\r\n

13. M. P. Lima, L. Cabral, E. Margapoti, S. Mahapatra, J. L. F. Da Silva, F. Hartmann, S. H\u00f6fling, G. E. Marques and V. Lopez-Richard. <\/span>Defect-induced magnetism in II-VI quantum dots<\/span><\/i><\/a>, Physical Review B <\/span>99<\/b>, 014424 (2019).<\/span><\/p>\r\n

 <\/p>\r\n

<\/p>\r\n

2018<\/em><\/h5>\r\n

 <\/p>\r\n

12. K. E. A. Batista, J. L. F. Da Silva and M. J. Piotrowski. <\/span>Ab initio investigation of the role of atomic radius in the structural formation of Pt<\/span><\/i>n<\/sub><\/span><\/i>TM<\/span><\/i>55-<\/sub><\/span>n<\/sub> <\/span><\/i>(TM = Y, Zr, Nb, Mo, and Tc) nanoclusters<\/span><\/i><\/a>, The Journal of Physical Chemistry C <\/span>122<\/b>, 7444\u20137454 (2018).\u00a0<\/span><\/p>\r\n

11. J. Wessing, C. Ganesamoorthy, S. Kahlal, R. Marchal, C. Gemel, O. Cador, A. C. H. Da Silva, J. L. F. Da Silva, J.-Y. Saillard and R. A. Fischer<\/span>. The Mackay-type cluster [Cu43<\/sub>Al12<\/sub>](Cp*)12<\/sub>: open-shell 67-electron superatom with emerging metal-like electronic structure<\/a><\/span><\/i>, Angewandte Chemie International Edition <\/span>57<\/b>, 14630\u201314634 (2018).<\/span><\/p>\r\n

10. L. Zibordi-Besse, Y. Seminovski, I. Rosalino, D. Guedes-Sobrinho and J. L. F. Da Silva. <\/span>Physical and chemical properties of unsupported (MO2<\/sub>)n<\/sub> clusters for M = Ti, Zr, or Ce and n = 1 \u221215: a density functional theory study combined with the tree-growth scheme and euclidean similarity distance algorithm<\/span><\/i><\/a>, The Journal of Physical Chemistry C <\/span>122<\/b>, 27702\u201327712 (2018).<\/span><\/p>\r\n

9. J. Mucelini, R. Costa-Amaral, Y. Seminovski and J. L. F. Da Silva.<\/span> Ab initio inves- tigation of the formation of ZrO2<\/sub>-like structures upon the adsorption of Zrn<\/sub> on the CeO2<\/sub>(111) surface<\/span><\/i><\/a>, <\/i><\/b>The Journal of Chemical Physics <\/span>149<\/b>, 244702 (2018).<\/span><\/p>\r\n

8. R. Besse, N. A. M. S. Caturello, C. M. O. Bastos, D. Guedes-Sobrinho, M. P. Lima, G. M.\u00a0 Sipahi and J. L. F. Da Silva. <\/span>Size-induced phase evolution of MoSe<\/span><\/i>2<\/sub><\/span><\/i> nanoflakes revealed by density functional theory<\/span><\/i><\/a>, The Journal of Physical Chemistry C <\/span>122<\/b>, 20483\u201320488 (2018).<\/span><\/p>\r\n

7. D. Meneses-Gustin, L. Cabral, M. P. Lima and J. L. F. Da Silva, E. Margapoti, S. E. Ulloa, G. E. Marques, V. Lopez-Richard. <\/span>Photomodulation of transport in monolayer dichalcogenides<\/span><\/i><\/a>, Physical Review B <\/span>98<\/b>, 241403(R) (2018).<\/span><\/p>\r\n

6. N. A. M. S. Caturello, R. Besse,\u00a0 A. C. H. Da Silva,\u00a0 D. Guedes-Sobrinho,\u00a0 M. P. Lima and J. L. F. Da Silva. <\/span>Ab initio investigation of atomistic insights into the nanoflake formation of transition-metal dichalcogenides: the examples of MoS<\/span><\/i>2<\/sub><\/span><\/i>, MoSe<\/span><\/i>2<\/sub><\/span><\/i>, and MoTe<\/span><\/i>2<\/sub><\/span><\/i><\/a>, The Journal of Physical Chemistry C <\/span>122<\/b>, 27059\u201327069 (2018).<\/span><\/p>\r\n

5. L. Cabral, F. P. Sabino, M. P. Lima, G. E. Marques, V. Lopez-Richard and J. L. F.\u00a0 Da Silva. <\/span>Azobenzene adsorption on the MoS<\/span><\/i>2<\/sub><\/span><\/i>(<\/span><\/i>0001<\/span>) surface: a density functional investigation within van der Waals corrections<\/span><\/i><\/a>, The Journal of Physical Chemistry C <\/span>122<\/b>, 18895\u201318901 (2018).<\/span><\/p>\r\n

4. A. J. P. Neto and E. E. Fileti. <\/span>Differential capacitance and energetic of the electrical double layer of graphene oxide supercapacitors: impact of the oxidation degree<\/span><\/i><\/a>, The Journal of Physical Chemistry C <\/span>122<\/b>, 21824\u201321832 (2018).<\/span><\/p>\r\n

3. G. Colherinhas, T. Malaspina and E. E. Fileti. <\/span>Storing energy in biodegradable electrochemical supercapacitors<\/span><\/i><\/a>, ACS Omega <\/span>3<\/b>, 13869\u201313875 (2018).<\/span><\/p>\r\n

2. V. V. Chaban, N. A. Andreevab and E. E. Fileti. <\/span>Graphene\/ionic liquid ultracapacitors: does ionic size correlate with energy storage performance?<\/span><\/i><\/a>, New Journal of Physics <\/span>42<\/b>, 18409\u201318417 (2018).<\/span><\/p>\r\n

1. A. B. Almeida, N. Giovambattista, S. V. Buldyrev and A. M. Alencar. <\/span>Validation of capillarity theory at the nanometer scale. II: stability and rupture of water capillary bridges in contact with hydrophobic and hydrophilic surfaces<\/span><\/i><\/a>, The Journal of Physical Chemistry C <\/span>122<\/b>, 1556\u20131569 (2018).<\/span><\/p>","protected":false},"excerpt":{"rendered":"

2022 97. A. C. Dias, H. Bragan\u00e7a, M. P. Lima, and J. L. F. Da Silva. First-principles investigation of the role of Cr in the electronic properties of the two-dimensional MoxCr1 \u2013 xSe2 and WxCr1 \u2013 xSe2 Alloys, Physical Review Materials, (2022). 96. T. C. Louren\u00e7o, L. M. S. Barros, C. G. Anchieta, T. C. M. Nepel, J. P. O. J\u00falio, L. G. Dias, R. M. Filho, G. Doubek, and…<\/p>\n","protected":false},"author":3,"featured_media":0,"parent":2875,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_acf_changed":false,"_monsterinsights_skip_tracking":false,"_monsterinsights_sitenote_active":false,"_monsterinsights_sitenote_note":"","_monsterinsights_sitenote_category":0,"footnotes":""},"acf":[],"_links":{"self":[{"href":"https:\/\/www.cine.org.br\/en\/wp-json\/wp\/v2\/pages\/2936"}],"collection":[{"href":"https:\/\/www.cine.org.br\/en\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www.cine.org.br\/en\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www.cine.org.br\/en\/wp-json\/wp\/v2\/users\/3"}],"replies":[{"embeddable":true,"href":"https:\/\/www.cine.org.br\/en\/wp-json\/wp\/v2\/comments?post=2936"}],"version-history":[{"count":143,"href":"https:\/\/www.cine.org.br\/en\/wp-json\/wp\/v2\/pages\/2936\/revisions"}],"predecessor-version":[{"id":6863,"href":"https:\/\/www.cine.org.br\/en\/wp-json\/wp\/v2\/pages\/2936\/revisions\/6863"}],"up":[{"embeddable":true,"href":"https:\/\/www.cine.org.br\/en\/wp-json\/wp\/v2\/pages\/2875"}],"wp:attachment":[{"href":"https:\/\/www.cine.org.br\/en\/wp-json\/wp\/v2\/media?parent=2936"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}