{"id":2089,"date":"2026-03-10T16:39:00","date_gmt":"2026-03-10T19:39:00","guid":{"rendered":"https:\/\/ecsmolab.qui.ufmg.br\/?page_id=2089"},"modified":"2026-03-23T17:16:51","modified_gmt":"2026-03-23T20:16:51","slug":"publicacoes","status":"publish","type":"page","link":"https:\/\/ecsmolab.qui.ufmg.br\/index.php\/publicacoes\/","title":{"rendered":"Publica\u00e7\u00f5es"},"content":{"rendered":"\t\t<div data-elementor-type=\"wp-page\" data-elementor-id=\"2089\" class=\"elementor elementor-2089\">\n\t\t\t\t<div class=\"elementor-element elementor-element-40a58355 e-con-full e-flex e-con e-parent\" data-id=\"40a58355\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;gradient&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-5d902b04 e-con-full e-flex e-con e-child\" data-id=\"5d902b04\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element 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class=\"elementskit-menu-overlay elementskit-menu-offcanvas-elements elementskit-menu-toggler ekit-nav-menu--overlay\"><\/div>        <\/nav>\n\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-26859dbf e-con-full e-flex e-con e-parent\" data-id=\"26859dbf\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-1b26abd9 e-con-full e-flex e-con e-child\" data-id=\"1b26abd9\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-325441bc elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"325441bc\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Publica\u00e7\u00f5es<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-fffa53a e-con-full e-flex e-con e-parent\" data-id=\"fffa53a\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-247e5ff e-con-full e-flex e-con e-child\" data-id=\"247e5ff\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-f077cba elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"f077cba\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>2022<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-777729d0 e-con-full e-flex e-con e-child\" data-id=\"777729d0\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-73e65d0 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"73e65d0\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>AGUIRRE, A.R.; PARRILHA, G. L.; LOURO, S. R. W.; ALVES, O. C.; DINIZ, R.; DURVAL, F.; ROCHA, W. R.; BERALDO, H. <strong><span style=\"color: #000000;\">Structural and Theoretical Studies on Copper(II) and Zinc(II) Complexes with a 9-anthraldehyde-derived thiosemicarbazone.<\/span><\/strong> <em>Polyhedron<\/em>, 2022, 217, 115724. <a href=\"https:\/\/doi.org\/10.1016\/j.poly.2022.115724\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/j.poly.2022.115724<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-6949402 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"6949402\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>CASTRO JR., J. G. M.;\u00a0ROCHA, W. R.\u00a0<strong><span style=\"color: #000000;\">Theoretical Investigation of\u00a0 [Ru(bpy)<sub>2<\/sub>(HAT)]<sup>2+<\/sup> (HAT = 1,4,5,8,9,12-hexaazatriphenylene; pby = 2,2&#8242;-bipyridine): Photophysics and reactions in excited state.<\/span><\/strong>\u00a0<em>Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,\u00a0<\/em><strong>2022<\/strong>, 270, 1386-1425. <a href=\"https:\/\/doi.org\/10.1016\/j.saa.2021.120817\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/j.saa.2021.120817<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-807f139 e-con-full e-flex e-con e-parent\" data-id=\"807f139\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-b517b12 e-con-full e-flex e-con e-child\" data-id=\"b517b12\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-d488513 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"d488513\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>2021<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-ac0bffb e-con-full e-flex e-con e-child\" data-id=\"ac0bffb\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-332f78b elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"332f78b\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>NEWMAN, N. I. ; VEN\u00c2NCIO, M. F.;\u00a0ROCHA, W. R.; BIKIEL, D. E. ; SU\u00c1REZ, S. A. ; DOCTOROVICH, F. <strong><span style=\"color: #000000;\">Nitric Oxide Reacts Very Fast with Hydrogen Sulfide, Alcohols, and Thiols to Produce HNO: Revised Rate Constants.<\/span><\/strong> <em><i>Inorganic Chemistry<\/i><\/em>, <strong><b>2021<\/b><\/strong>, 60, 21, 15997-16007. <a href=\"https:\/\/doi.org\/10.1021\/acs.inorgchem.1c01061\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1021\/acs.inorgchem.1c01061<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-31d3d9f elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"31d3d9f\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>QUINTANO M. M.; ROCHA, W. R.\u00a0<span style=\"color: #000000;\"><strong>Computational insights into the reactivity of chlorpyrifos and chlorpyrifos-methyl toward singlet oxygen.<\/strong><\/span> <em><i>Journal of Molecular Modeling<\/i><\/em>, <strong><b>2021<\/b><\/strong>, 27, 282. <a href=\"https:\/\/doi.org\/10.1007\/s00894-021-04897-9\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1007\/s00894-021-04897-9<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-ed58298 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"ed58298\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>YOSHINAGA, M. ; ROCHA, W. R.\u00a0<strong><span style=\"color: #000000;\">Theoretical Investigation of the 4,5-Dibromorodamine Methyl Ester (TH9402) Photosensitizer Used in Photodynamic Therapy: Photophysics, Reactions in the Excited State, and Interactions with DNA.<\/span><\/strong> <em><i>Journal of Physical Chemistry B<\/i><\/em>, <strong><b>2021<\/b><\/strong>, 125, 8932\u20138943. <a href=\"https:\/\/doi.org\/10.1021\/acs.jpcb.1c05463\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1021\/acs.jpcb.1c05463<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-6751afc elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"6751afc\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>PEREIRA, E. S. ; RODRIGUES, G. L. S. ;\u00a0ROCHA, W. R. <strong><span style=\"color: #000000;\">Electronic structure and mechanism for the uptake of nitric oxide by the Ru(III) antitumor complex NAMI-A.<\/span><\/strong> <em><i>RSC Advances<\/i><\/em>, <strong><b>2021<\/b><\/strong>, 11, 7381-7390. <a href=\"https:\/\/doi.org\/10.1039\/D0RA10622D\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1039\/D0RA10622D<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-271ece0 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"271ece0\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>FERNANDES, P. ; CHAGAS, M. A. ;\u00a0ROCHA, W. R.; MORAES, A. H. <span style=\"color: #000000;\"><strong>Non-structural protein 5 (NS5) as a target for antiviral development against established and emergent flaviviruses.<\/strong><\/span> <em><i>Current Opinion in Virology<\/i><\/em>, <strong><b>2021<\/b><\/strong>, 50, 30-39. <a href=\"https:\/\/doi.org\/10.1016\/j.coviro.2021.07.001\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/j.coviro.2021.07.001<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-3a5ca88 e-con-full e-flex e-con e-parent\" data-id=\"3a5ca88\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-b484528 e-con-full e-flex e-con e-child\" data-id=\"b484528\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-6005a65 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"6005a65\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>2020<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-2096520 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"2096520\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>CRUZ NETO, D. H. ; SANTOS, A. A. M. ; DA SILVA, J. C. S. ; ROCHA, W. R. ; DIAS, R. P. <strong><span style=\"color: #000000;\">Propene Hydroformylation Reaction Catalyzed by HRh(CO)(BISBI): A Thermodynamic and Kinetic Analysis of the Full Catalytic Cycle.<\/span><\/strong> <em><i>European Journal of Inorganic Chemistry<\/i><\/em>, <strong><b>2020<\/b><\/strong>, 3907-3916. <a href=\"https:\/\/doi.org\/10.1002\/ejic.202000799\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1002\/ejic.202000799<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-8be58fb elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"8be58fb\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p><span style=\"font-size: inherit;\">CHAGAS, M. A.;\u00a0<\/span>ROCHA, W. R.<span style=\"font-size: inherit;\">; MORAES, A. <span style=\"color: #000000;\"><strong>Dynamics and allostery of Zika virus non-structural protein 5 methyltransferase. <\/strong><\/span><\/span><em style=\"font-size: inherit;\"><i>Journal of Biomolecular Structure &amp; Dynamics<\/i><\/em><span style=\"font-size: inherit;\">, <\/span><strong style=\"font-size: inherit;\"><b>2020<\/b><\/strong><span style=\"font-size: inherit;\">, 39, 5526-5538. <a href=\"https:\/\/doi.org\/10.1080\/07391102.2020.1792343\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1080\/07391102.2020.1792343<\/a><\/span><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-ae2ce21 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"ae2ce21\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>ARIBO, S. ; OLUSEGUN S. J.; RODRIGUES, G. L. S. ; OGUNBADEJO, A. S.; IGBAROOLA, B.; ALO, A. T.; ROCHA, W. R. ; MOHALLEM, N. D. S. ; OLUBAMBI, P. A. <strong><span style=\"color: #000000;\">Experimental and theoretical investigation on corrosion inhibition of hexamethylenetetramine [HMT] for mild steel in acidic solution.<\/span><\/strong> <em><i>Journal of the Taiwan Institute of Chemical Engineers<\/i><\/em>, <strong><b>2020<\/b><\/strong>, 112, 222-231. <a href=\"https:\/\/doi.org\/10.1016\/j.jtice.2020.06.011\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/j.jtice.2020.06.011<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-f9cae4f elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"f9cae4f\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>QUINTANO, M. M. ; RODRIGUES, G. L. S.; CHAGAS, M. A.; ROCHA, W. R. <span style=\"color: #000000;\"><strong>Revisiting the Tropospheric OH-Initiated Unimolecular Decomposition of Chlorpyrifos and Chlorpyrifos-Methyl: A Theoretical Perspective<\/strong><\/span>, <em><i>Journal of Physical Chemistry A<\/i><\/em>, <strong><b>2020<\/b><\/strong>, 124, 4280-4289. <a href=\"https:\/\/doi.org\/10.1021\/acs.jpca.0c02006\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1021\/acs.jpca.0c02006<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-1fff64e elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"1fff64e\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>RODRIGUES, G. L. S.; ROCHA, W. R. <strong><span style=\"color: #000000;\">Nature of the bond, reduction potential, and solvation properties of ruthenium nitrosyl complexes of the type trans-[Ru(NH<sub>3<\/sub>)<sub>4<\/sub>(L)(NO)]<sup>2+\/3+<\/sup>\u00a0and [Ru(salen)(L)(NO)]<sup>2+\/3+<\/sup>\u00a0in different charge and spin states.<\/span><\/strong> <em><i>International Journal of Quantum Chemistry<\/i><\/em>, <strong><b>2020<\/b><\/strong>, 121, e26476. <a href=\"https:\/\/doi.org\/10.1002\/qua.26476\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1002\/qua.26476<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-f75143d e-con-full e-flex e-con e-parent\" data-id=\"f75143d\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-85d116d e-con-full e-flex e-con e-child\" data-id=\"85d116d\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-d5e4d65 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"d5e4d65\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>2019<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-8a9e13a elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"8a9e13a\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>PEREIRA, E.S. ; CHAGAS, M.A. ; ROCHA, W.R. <span style=\"color: #000000;\"><strong>Reduction Potential of Ru(III)-Based Complexes with Potential Antitumor Activity and Thermodynamics of their Hydrolysis Reactions and Interactions with Possible Biological Targets: a Theoretical Investigation.<\/strong><\/span> <em><i>Journal of the Brazilian Chemical Society<\/i><\/em>, <strong><b>2019<\/b><\/strong>, 30, 571-584. <a href=\"https:\/\/doi.org\/10.21577\/0103-5053.20180206\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.21577\/0103-5053.20180206<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-659f57a elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"659f57a\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>MARCOLONGO, J.P. ; VEN\u00c2NCIO, M.F. ;\u00a0ROCHA, W.R.; DOCTOROVICH, J.A.O. <span style=\"color: #000000;\"><strong>NO\/H<sub>2<\/sub>S &#8220;Crosstalk&#8221; Reactions. The Role of Thionitrites (SNO<sup>\u2013<\/sup>) and Perthionitrites (SSNO<sup>\u2013<\/sup>).<\/strong><\/span>\u00a0<em>Inorganic Chemistry<\/em>,\u00a0<strong>2019<\/strong>, 58, 14981-14997. <a href=\"https:\/\/doi.org\/10.1021\/acs.inorgchem.9b01978\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1021\/acs.inorgchem.9b01978<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-f555f87 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"f555f87\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>OLUSEGUN, S.J. ; RODRIGUES, G.L.S. ; FREITAS, E.T.F. ; LARA, L.R.S. ; ROCHA, W.R. ; MOHALLEM, N.D.S. <span style=\"color: #000000;\"><strong>Sequestrating anionic and cationic dyes from wastewater using spray dried biopolymeric magnetic composite: Experimental and theoretical studies.<\/strong><\/span> <em>Journal of Hazardous Materials<\/em>,\u00a0<strong>2019<\/strong>, 380, 120872. <a href=\"https:\/\/doi.org\/10.1016\/j.jhazmat.2019.120872\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/j.jhazmat.2019.120872<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-15f3fcf e-con-full e-flex e-con e-parent\" data-id=\"15f3fcf\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-3eefb2a e-con-full e-flex e-con e-child\" data-id=\"3eefb2a\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-f961ff6 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"f961ff6\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>2018<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-c3a671d elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"c3a671d\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Santos, A. 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C. S.; Pennifold, R. C. R.; Harvey, J. N.; Rocha, W. R. <span style=\"color: #000000;\"><strong>A radical rebound mechanism for the methane oxidation reaction promoted by the dicopper center of a pMMO enzyme: a computational perspective.<\/strong><\/span> <em>Dalt. Trans.<\/em> <strong>2016<\/strong>, <em>45<\/em> (6), 2492\u20132504. <a href=\"https:\/\/doi.org\/10.1039\/C5DT02638E\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1039\/C5DT02638E<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-8480977 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"8480977\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>De Souza, L. A.; Nogueira, C. A. S.; Ortega, P. F. R.; Lopes, J. F.; Calado, H. D. R.; Lavall, R. L.; Silva, G. G.; Dos Santos, H. F.; De Almeida, W. B.<span style=\"color: #000000;\"><strong> Inclusion complex between cisplatin and single-walled carbon nanotube: An integrated experimental and theoretical approach.<\/strong><\/span> <em>Inorganica Chim. Acta<\/em> <strong>2016<\/strong>, <em>447<\/em>, 38\u201344. <a href=\"https:\/\/doi.org\/10.1016\/j.ica.2016.03.034\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/j.ica.2016.03.034<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-adf733d elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"adf733d\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Ferreira, I. P.; Pil\u00f3, E. D. L.; Recio-Despaigne, A. A.; Da Silva, J. G.; Ramos, J. P.; Marques, L. B.; Prazeres, P. H. D. M.; Takahashi, J. A.; Souza-Fagundes, E. 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M.; Rocha, W. R. <strong><span style=\"color: #000000;\">The nature of the M\u2013NO bond in [M(Imidazole)(PPIX)(L)]q complexes (M=Fe2+, Ru2+; L=NO+, NO and NO\u2212; PPIX=Protoporphyrin IX).<\/span><\/strong> <em>Inorganica Chim. Acta<\/em> <strong>2013<\/strong>, <em>408<\/em>, 18\u201326. <a href=\"https:\/\/doi.org\/10.1016\/j.ica.2013.08.002\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/j.ica.2013.08.002<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-7af19cc elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"7af19cc\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>De Souza, L. A.; Nogueira, C. A. S.; Lopes, J. F.; Dos Santos, H. F.; De Almeida, W. 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D. <span style=\"color: #000000;\"><strong>Superstructure based on \u03b2-CD self-assembly induced by a small guest molecule.<\/strong><\/span> <em>Phys. Chem. Chem. Phys.<\/em> <strong>2012<\/strong>, <em>14<\/em> (6), 1934. <a href=\"https:\/\/doi.org\/10.1039\/C2CP22768A\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1039\/C2CP22768A<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-28b9238 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"28b9238\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Despaigne, A. A. R.; Parrilha, G. L.; Izidoro, J. B.; da Costa, P. R.; dos Santos, R. G.; Piro, O. E.; Castellano, E. E.; Rocha, W. 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M.; Rocha, W. R. <strong><span style=\"color: #000000;\">Ligand Exchange Reaction Involving Ru(III) Compounds in Aqueous Solution: A Hybrid Quantum Mechanical\/Effective Fragment Potential Study.<\/span><\/strong> <em>J. Phys. Chem. B<\/em> <strong>2011<\/strong>, <em>115<\/em> (9), 2030\u20132037. <a href=\"https:\/\/doi.org\/10.1021\/jp110198h\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1021\/jp110198h<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-7992083 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"7992083\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Anconi, C. P. A.; da Silva Delgado, L.; Alves dos Reis, J. B.; De Almeida, W. B.; Costa, L. A. S.; Dos Santos, H. F. <span style=\"color: #000000;\"><strong>Inclusion complexes of \u03b1-cyclodextrin and the cisplatin analogues oxaliplatin, carboplatin and nedaplatin: A theoretical approach.<\/strong><\/span> <em>Chem. Phys. Lett.<\/em> <strong>2011<\/strong>, <em>515<\/em> (1\u20133), 127\u2013131. <a href=\"https:\/\/doi.org\/10.1016\/j.cplett.2011.09.005\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/j.cplett.2011.09.005<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-1012480 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"1012480\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Da Silva, J. C. S.; Rocha, W. 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B. <span style=\"color: #000000;\"><strong>Enhanced nonlinearites of functionalized single wall carbon nanotubes with diethynylsilane derivatives.<\/strong><\/span> <em>Chem. Phys. Lett.<\/em> <strong>2011<\/strong>, <em>514<\/em> (1\u20133), 134\u2013140. <a href=\"https:\/\/doi.org\/10.1016\/j.cplett.2011.08.044\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/j.cplett.2011.08.044<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-7bcf202 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"7bcf202\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Dias, R. P.; Prates, M. S. L.; De Almeida, W. B.; Rocha, W. R. <span style=\"color: #000000;\"><strong>DFT study of the ligand effects on the regioselectivity of the insertion reaction of olefins in the complexes [HRh(CO)2(PR3)(L)] (R = H, F, Et, Ph, OEt, OPh, and L = propene, styrene).<\/strong><\/span> <em>Int. J. Quantum Chem.<\/em> <strong>2011<\/strong>, <em>111<\/em> (7\u20138), 1280\u20131292. <a href=\"https:\/\/doi.org\/10.1002\/qua.22590\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1002\/qua.22590<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-b1d6661 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"b1d6661\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Dias, R. P.; Rocha, W. R. <span style=\"color: #b78f04;\"><strong><span style=\"color: #000000;\">DFT<\/span><\/strong> <span style=\"color: #000000;\"><strong>Study of the Homogeneous Hydroformylation of Propene Promoted by a Heterobimetallic Pt\u2013Sn Catalyst.<\/strong><\/span><\/span> <em>Organometallics<\/em> <strong>2011<\/strong>, <em>30<\/em> (16), 4257\u20134268. <a href=\"https:\/\/doi.org\/10.1021\/om1012067\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1021\/om1012067<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-3cb5c81 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"3cb5c81\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Ferreira, D. A. C. C.; Meneghetti, S. M. P.; Oliveira Neto, M. de; Rocha, W. R.; Meneghetti, M. 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F. <span style=\"color: #000000;\"><strong>Quantum chemical study of cisplatin-water complexes: An investigation of electron correlation effects.\u00a0<\/strong><\/span><em>J. Theor. Comput. Chem.<\/em> <strong>2011<\/strong>, <em>10<\/em> (3), 371\u2013391. <a href=\"https:\/\/doi.org\/10.1142\/S0219633611006517\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1142\/S0219633611006517<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-77d130b elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"77d130b\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Machado, A. E. D. A.; Souza, L. A. De; Dos Santos, H. F.; Almeida, W. B. 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F. <span style=\"color: #000000;\"><strong>Interaction of chemically modified tetracyclines with catalytic Zn(II) ion in matrix metalloproteinase: evidence for metal coordination sites.<\/strong><\/span> <em>Theor. Chem. Acc.<\/em> <strong>2011<\/strong>, <em>128<\/em> (3), 377\u2013388. <a href=\"https:\/\/doi.org\/10.1007\/s00214-010-0881-9\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1007\/s00214-010-0881-9<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-2100bc1 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"2100bc1\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Medeiros, M.; Souza, B. S.; Orth, E. S.; Brand\u00e3o, T. A. S.; Rocha, W.; Kirby, A. J.; Nome, F. <strong><span style=\"color: #000000;\">The reaction of hydroxylamine with aspirin.<\/span><\/strong> <em>Arkivoc<\/em>\u00a0<strong>2011<\/strong>, <em>vii<\/em>, 461\u2013476. <a href=\"https:\/\/doi.org\/10.3998\/ark.5550190.0012.738\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.3998\/ark.5550190.0012.738<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-bb6c245 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"bb6c245\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Parrilha, G. L.; da Silva, J. G.; Gouveia, L. F.; Gasparoto, A. K.; Dias, R. P.; Rocha, W. R.; Santos, D. A.; Speziali, N. 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B. <span style=\"color: #000000;\"><strong>Theoretical study of spectroscopic properties of insulated molecular wires formed by substituted oligothiophenes and cross-linked \u03b1-cyclodextrin.<\/strong><\/span> <em>J. Polym. Sci. Part B Polym. Phys.<\/em> <strong>2011<\/strong>, <em>49<\/em> (15), 1101\u20131111. <a href=\"https:\/\/doi.org\/10.1002\/polb.22278\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1002\/polb.22278<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-b1b7620 e-con-full e-flex e-con e-parent\" data-id=\"b1b7620\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-f8f4ea1 e-con-full e-flex e-con e-child\" data-id=\"f8f4ea1\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-b22d0f2 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"b22d0f2\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>2010<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-845152d elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"845152d\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>da Silva, J. C. S.; Dias, R. P.; de Almeida, W. B.; Rocha, W. R. <span style=\"color: #000000;\"><strong>DFT study of the full catalytic cycle for the propene hydroformylation catalyzed by a heterobimetallic HPt(SnCl 3 )(PH 3 ) 2 model catalyst.<\/strong><\/span> <em>J. Comput. Chem.<\/em> <strong>2010<\/strong>, <em>31<\/em> (10), 1986-2000. <a href=\"https:\/\/doi.org\/10.1002\/jcc.21483\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1002\/jcc.21483<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-c6c3fb1 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"c6c3fb1\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>de Souza, B.; Bortoluzzi, A. J.; Bortolotto, T.; Fischer, F. L.; Terenzi, H.; Ferreira, D. E. C.; Rocha, W. R.; Neves, A. <strong><span style=\"color: #000000;\">DNA photonuclease activity of four new copper(ii) complexes under UV and red light: theoretical\/experimental correlations with active species generation.<\/span><\/strong> <em>Dalt. Trans.<\/em> <strong>2010<\/strong>, <em>39<\/em> (8), 2027\u20132035. <a href=\"https:\/\/doi.org\/10.1039\/B920122J\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1039\/B920122J<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-d29cd10 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"d29cd10\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Lopes, J. F.; Rocha, W. R.; Santos, H. F. dos; Almeida, W. B. de. <span style=\"color: #000000;\"><strong>An investigation of the BSSE effect on the evaluation of Ab Initio interaction energies for cisplatin-water complexes.<\/strong><\/span> <em>J. Braz. Chem. 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C. S.; De Almeida, W. B.; Rocha, W. R. <span style=\"color: #000000;\"><strong>Theoretical investigation of the structure and nature of the interaction in metal\u2013alkane \u03c3-complexes of the type [M(CO)5(C2H6)] (M=Cr, Mo, and W).<\/strong><\/span> <em>Chem. Phys.<\/em> <strong>2009<\/strong>, <em>365<\/em> (1\u20132), 85\u201393. <a href=\"https:\/\/doi.org\/10.1016\/j.chemphys.2009.10.008\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/j.chemphys.2009.10.008<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-9d72545 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"9d72545\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Ferreira, D. E. C.; De Almeida, W. B.; Neves, A.; Rocha, W. R. <span style=\"color: #000000;\"><strong>Broken symmetry density functional study of a mixed-valence unsymmetrical dinuclear iron complex.<\/strong><\/span> <em>Int. J. Quantum Chem.<\/em> <strong>2009<\/strong>, <em>110<\/em> (5), 1048-1055. <a href=\"https:\/\/doi.org\/10.1002\/qua.22086\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1002\/qua.22086<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-79a030e elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"79a030e\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Ferreira, D. E. C. C.; Florentino, B. P. D. D.; Rocha, W. R.; Nome, F. <span style=\"color: #000000;\"><strong>Quantum Mechanical\/Effective Fragment Potential (QM\/EFP) Study of Phosphate Monoester Aminolysis in Aqueous Solution.<\/strong><\/span> <em>J. Phys. Chem. 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M.; De Almeida, W. B.; Rocha, W. R. <span style=\"color: #000000;\"><strong>Solvation and electronic spectrum of Ni2+ ion in aqueous and ammonia solutions: A sequential Monte Carlo\/TD-DFT study.<\/strong><\/span> <em>Chem. Phys.<\/em> <strong>2008<\/strong>, <em>353<\/em> (1\u20133), 66\u201372. <a href=\"https:\/\/doi.org\/10.1016\/j.chemphys.2008.07.014\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/j.chemphys.2008.07.014<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-92de03f elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"92de03f\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Dias, R. P.; Rocha, W. R. <span style=\"color: #000000;\"><strong>Insertion and carbonylation reactions of styrene promoted by [HRh(CO) x &#8211; (PMe 3 ) 3\u2212 x ] ( x = 1, 2) compounds: A theoretical investigation.<\/strong><\/span> <em>Int. J. Quantum Chem.<\/em> <strong>2008<\/strong>, <em>108<\/em> (13), 2358\u20132373. <a href=\"https:\/\/doi.org\/10.1002\/qua.21637\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1002\/qua.21637<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-a224bb6 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"a224bb6\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Ferreira, D. E. C.; De Almeida, W. B.; Neves, A.; Rocha, W. R. <span style=\"color: #000000;\"><strong>Theoretical investigation of the reaction mechanism for the phosphate diester hydrolysis using an asymmetric dinuclear metal complex as a biomimetic model of the purple acid phosphatase enzyme.<\/strong><\/span> <em>Phys. Chem. Chem. Phys.<\/em> <strong>2008<\/strong>, <em>10<\/em> (46), 7039. <a href=\"https:\/\/doi.org\/10.1039\/B809189G\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1039\/B809189G<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-7a62cf8 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"7a62cf8\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Lopes, J. F.; Rocha, W. R.; Dos Santos, H. F.; De Almeida, W. B. <span style=\"color: #000000;\"><strong>Theoretical study of the potential energy surface for the interaction of cisplatin and their aquated species with water.<\/strong><\/span> <em>J. Chem. 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M.; De Almeida, W. B.; Rocha, W. R. <span style=\"color: #000000;\"><strong>The electronic spectrum of Fe2+ ion in aqueous solution: A sequential Monte Carlo\/quantum mechanical study.<\/strong><\/span> <em>Chem. Phys. Lett.<\/em> <strong>2007<\/strong>, <em>449<\/em> (1\u20133), 144\u2013148. <a href=\"https:\/\/doi.org\/10.1016\/j.cplett.2007.10.063\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/j.cplett.2007.10.063<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-c47727f elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"c47727f\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Brand\u00e3o, T. A. S.; Orth, E. S.; Rocha, W. R.; Bortoluzzi, A. J.; Bunton, C. A.; Nome, F. <span style=\"color: #000000;\"><strong>Intramolecular General Acid Catalysis of the Hydrolysis of 2-(2\u2018-Imidazolium)phenyl Phosphate, and Bond Length\u2212Reactivity Correlations for Reactions of Phosphate Monoester Monoanions.<\/strong><\/span> <em>J. Org. Chem.<\/em> <strong>2007<\/strong>, <em>72<\/em> (10), 3800\u20133807. <a href=\"https:\/\/doi.org\/10.1021\/jo070090r\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1021\/jo070090r<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-a7cf5f1 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"a7cf5f1\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Muniz Filho, R. C. D.; de Moura, E. M.; de Souza, A. A.; Rocha, W. R. <strong><span style=\"color: #000000;\">Methanol dehydrogenation promoted by a heterobimetallic Ru(II)\u2013Sn(II) complex as catalyst: A density functional study.<\/span><\/strong> <em>J. Mol. Struct. Theochem.<\/em>\u00a0<strong>2007<\/strong>, <em>816<\/em> (1\u20133), 77\u201384. <a href=\"https:\/\/doi.org\/10.1016\/j.theochem.2007.04.002\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/j.theochem.2007.04.002<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-9fb1d0a elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"9fb1d0a\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Silva, V. D.; Dias, R. P.; Rocha, W. R. <span style=\"color: #000000;\"><strong>Insertion reaction of ethylene into the Rh\u2013H bond: A comparative theoretical study.<\/strong><\/span> <em>Chem. Phys. Lett.<\/em> <strong>2007<\/strong>, <em>439<\/em> (1\u20133), 69\u201375. <a href=\"https:\/\/doi.org\/10.1016\/j.cplett.2007.03.036\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/j.cplett.2007.03.036<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-4e66d32 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"4e66d32\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Silva, V. D.; Dos Santos, E. N.; Gusevskaya, E. V.; Rocha, W. R. <span style=\"color: #000000;\"><strong>On the origin of diastereofacial selectivity in the interaction of \u03b2-pinene with rhodium carbonyl: A density functional study.<\/strong><\/span> <em>J. Mol. Struct. Theochem.<\/em>\u00a0<strong>2007<\/strong>, <em>816<\/em> (1\u20133), 109\u2013117. <a href=\"https:\/\/doi.org\/10.1016\/j.theochem.2007.04.005\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/j.theochem.2007.04.005<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-0ae8dc3 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"0ae8dc3\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Xavier, E. S.; Rocha, W. R.; Da Silva, J. C. S.; Dos Santos, H. F.; De Almeida, W. B.<span style=\"color: #000000;\"><strong> Ab initio thermodynamic study of the reaction of CF2Cl2 and CHF2Cl CFCs species with OH radical.<\/strong><\/span> <em>Chem. Phys. 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A. S.; Hambley, T. W.; Rocha, W. R.; De Almeida, W. B.; Dos Santos, H. F. <span style=\"color: #000000;\"><strong>Kinetics and structural aspects of the cisplatin interactions with guanine: A quantum mechanical description.<\/strong><\/span> <em>Int. J. Quantum Chem.<\/em> <strong>2006<\/strong>, <em>106<\/em> (9), 2129\u20132144. <a href=\"https:\/\/doi.org\/10.1002\/qua.20979\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1002\/qua.20979<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-80803d2 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"80803d2\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Kirby, A. J.; Davies, J. E.; Brand\u00e3o, T. A. S.; da Silva, P. F.; Rocha, W. R.; Nome, F. <span style=\"color: #000000;\"><strong>Hydroxylamine as an Oxygen Nucleophile. Structure and Reactivity of Ammonia Oxide.<\/strong><\/span> <em>J. Am. Chem. Soc.<\/em> <strong>2006<\/strong>, <em>128<\/em> (38), 12374\u201312375. <a href=\"https:\/\/doi.org\/10.1021\/ja065147q\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1021\/ja065147q<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-7736444 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"7736444\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Lima, M. C. P.; Coutinho, K.; Canuto, S.; Rocha, W. R. <span style=\"color: #000000;\"><strong>Reaction Mechanism and Tautomeric Equilibrium of 2-Mercaptopyrimidine in the Gas Phase and in Aqueous Solution: A Combined Monte Carlo and Quantum Mechanics Study.<\/strong><\/span> <em>J. Phys. Chem. A<\/em> <strong>2006<\/strong>, <em>110<\/em> (22), 7253\u20137261. <a href=\"https:\/\/doi.org\/10.1021\/jp060821b\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1021\/jp060821b<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-061c4da elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"061c4da\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Lopes, J. F.; de A. Menezes, V. S.; Duarte, H. A.; Rocha, W. R.; De Almeida, W. B.; Dos Santos, H. F. <span style=\"color: #000000;\"><strong>Monte Carlo Simulation of Cisplatin Molecule in Aqueous Solution. <\/strong><\/span><em>J. Phys. Chem. B<\/em> <strong>2006<\/strong>, <em>110<\/em> (24), 12047\u201312054. <a href=\"https:\/\/doi.org\/10.1021\/jp057448c\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1021\/jp057448c<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-df96bd6 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"df96bd6\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Xavier, E. S.; Rocha, W. R.; De Almeida, W. B. <span style=\"color: #000000;\"><strong>A theoretical investigation of the activation of propane by a rhodium catalyst.<\/strong><\/span> <em>Chem. Phys. Lett.<\/em> <strong>2006<\/strong>, <em>430<\/em> (3), 160\u2013166. <a href=\"https:\/\/doi.org\/10.1016\/j.cplett.2006.08.104\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/j.cplett.2006.08.104<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-724df22 e-con-full e-flex e-con e-parent\" data-id=\"724df22\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-a741e2e e-con-full e-flex e-con e-child\" data-id=\"a741e2e\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-c85f613 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"c85f613\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>2005<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-0ba09e8 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"0ba09e8\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Costa, L. A. S.; Rocha, W. R.; De Almeida, W. B.; Dos Santos, H. F. <span style=\"color: #000000;\"><strong>Linear free energy relationship for 4-substituted (o-phenylenediamine)platinum(II) dichloride derivatives using quantum mechanical descriptors.<\/strong><\/span> <em>J. Inorg. Biochem.<\/em> <strong>2005<\/strong>, <em>99<\/em> (2), 575\u2013583. <a href=\"https:\/\/doi.org\/10.1016\/j.jinorgbio.2004.11.017\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/j.jinorgbio.2004.11.017<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-5ecab21 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"5ecab21\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Junqueira, G. M. A.; Rocha, W. R.; De Almeida, W. B.; Dos Santos, H. F. <strong><span style=\"color: #000000;\">Theoretical analysis of the oxocarbons: The electronic spectrum of the rhodizonate ion.<\/span><\/strong> <em>J. Mol. Struct. Theochem.<\/em>\u00a0<strong>2005<\/strong>, <em>719<\/em> (3), 31\u201339. <a href=\"https:\/\/doi.org\/10.1016\/j.theochem.2005.01.021\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/j.theochem.2005.01.021<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-979e5f8 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"979e5f8\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Xavier, E. S.; De Almeida, W. B.; da Silva, J. C. S.; Rocha, W. R. <span style=\"color: #000000;\"><strong>C\u2212H Bond Activation of Methane Promoted by (\u03b7 5 -Phospholyl)Rh(CO) 2\u202f: A Theoretical Perspective.<\/strong><\/span> <em>Organometallics<\/em> <strong>2005<\/strong>, <em>24<\/em> (10), 2262\u20132268. <a href=\"https:\/\/doi.org\/10.1021\/om049036g\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1021\/om049036g<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-34ea74d e-con-full e-flex e-con e-parent\" data-id=\"34ea74d\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-6f3c841 e-con-full e-flex e-con e-child\" data-id=\"6f3c841\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-9636510 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"9636510\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>2004<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-c29b22c elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"c29b22c\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Bruce, \u00ca. D. V.; Rocha, W. R. <span style=\"color: #000000;\"><strong>Structure and Nature of the Metal\u2212Ligand Interactions in Mixed Iron(II) Phosphametallocenes.<\/strong><\/span> <em>Organometallics<\/em> <strong>2004<\/strong>, <em>23<\/em> (22), 5308\u20135313. <a href=\"https:\/\/doi.org\/10.1021\/om0495473\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1021\/om0495473<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-3df1c5b elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"3df1c5b\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Junqueira, G. M. A.; Rocha, W. R.; De Almeida, W. B.; Dos Santos, H. F. <span style=\"color: #000000;\"><strong>Theoretical study of oxocarbons: structure and vibrational spectrum of the D6h and C2 forms of the rhodizonate ion.<\/strong><\/span> <em>J. Mol. Struct. Theochem.<\/em>\u00a0<strong>2004<\/strong>, <em>684<\/em> (3), 141\u2013147. <a href=\"https:\/\/doi.org\/10.1016\/j.theochem.2004.07.020\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/j.theochem.2004.07.020<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-472a174 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"472a174\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Rocha, W. R. <strong><span style=\"color: #000000;\">Hydrogen activation and aldehyde elimination promoted by homogeneous Pt\u2013Sn catalyst: a theoretical study.<\/span><\/strong> <em>J. Mol. Struct. Theochem.<\/em>\u00a0<strong>2004<\/strong>, <em>677<\/em> (3), 133\u2013143. <a href=\"https:\/\/doi.org\/10.1016\/j.theochem.2004.02.012\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/j.theochem.2004.02.012<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-ae9fe2a e-con-full e-flex e-con e-parent\" data-id=\"ae9fe2a\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-a9f098d e-con-full e-flex e-con e-child\" data-id=\"a9f098d\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-0e7f7f7 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"0e7f7f7\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>2003<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-66a258c elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"66a258c\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Barros, H. J. V.; Ospina, M. L.; Arguello, E.; Rocha, W. R.; Gusevskaya, E. V.; dos Santos, E. N. <span style=\"color: #000000;\"><strong>Rhodium catalyzed hydroformylation of \u03b2-pinene and camphene: effect of phosphorous ligands and reaction conditions on diastereoselectivity.<\/strong><\/span> <em>J. Organomet. Chem.<\/em> <strong>2003<\/strong>, <em>671<\/em> (2), 150\u2013157. <a href=\"https:\/\/doi.org\/10.1016\/S0022-328X(03)00098-6\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/S0022-328X(03)00098-6<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-2798326 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"2798326\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Rocha, W. R.; De Almeida, W. B. <span style=\"color: #000000;\"><strong>Regioselectivity in the interaction of rhodium hidridotricarbonyl with propene: a theoretical study. <\/strong><\/span><em>J. Mol. Struct. Theochem.<\/em>\u00a0<strong>2003<\/strong>, <em>634<\/em> (3), 95\u2013106. <a href=\"https:\/\/doi.org\/10.1016\/S0166-1280(03)00369-5\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/S0166-1280(03)00369-5<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-1fde356 e-con-full e-flex e-con e-parent\" data-id=\"1fde356\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-0e599d6 e-con-full e-flex e-con e-child\" data-id=\"0e599d6\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-f603c1e elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"f603c1e\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>2002<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-6681bab elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"6681bab\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Dos Santos, H. F.; Rocha, W. R.; De Almeida, W. B. <span style=\"color: #000000;\"><strong>On the evaluation of thermal corrections to gas phase ab initio relative energies: implications to the conformational analysis study of cyclooctane.<\/strong><\/span> <em>Chem. Phys.<\/em> <strong>2002<\/strong>, <em>280<\/em> (2), 31\u201342. <a href=\"https:\/\/doi.org\/10.1016\/S0301-0104(02)00562-1\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/S0301-0104(02)00562-1<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-877cad7 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"877cad7\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Junqueira, G. M. A.; Rocha, W. R.; De Almeida, W. B.; Dos Santos, H. F. <span style=\"color: #000000;\"><strong>Reply to the \u201cComment on \u2018Theoretical analysis of the oxocarbons: structure and spectroscopic properties of croconate ion and its coordination compound with lithium\u2019\u201d, by M. C. C. Ribeiro and A. O. Cavalcante, Phys. Chem. Chem. Phys., 2002, 4, 2917.<\/strong><\/span> <em>Phys. Chem. Chem. Phys.<\/em> <strong>2002<\/strong>, <em>4<\/em> (13), 2919\u20132920. <a href=\"https:\/\/doi.org\/10.1039\/B110982K\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1039\/B110982K<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-3579874 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"3579874\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Ribeiro, M. C. C.; Cavalcante, A. O. <span style=\"color: #000000;\"><strong>Comment on \u201cTheoretical analysis of the oxocarbons: structure and spectroscopic properties of croconate ion and its coordination compound with lithium\u201d by G. M. A. Junqueira, W. R. Rocha, W. B. De Almeida and H. F. Dos Santos, Phys. Chem. Chem. Phys., 200. <\/strong><\/span><em>Phys. Chem. Chem. Phys.<\/em> <strong>2002<\/strong>, <em>4<\/em> (13), 2917\u20132918. <a href=\"https:\/\/doi.org\/10.1039\/B109583H\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1039\/B109583H<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-01e1c05 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"01e1c05\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Rocha, W. R.; Martins, V. M.; Coutinho, K.; Canuto, S. <strong><span style=\"color: #000000;\">Solvent effects on the electronic absorption spectrum of formamide studied by a sequential Monte Carlo\/quantum mechanical approach.<\/span><\/strong> <em>Theor. Chem. Accounts Theory, Comput. Model. (Theoretica Chim. Acta)<\/em> <strong>2002<\/strong>, <em>108<\/em> (1), 31\u201337. <a href=\"https:\/\/doi.org\/10.1007\/s00214-002-0353-y\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1007\/s00214-002-0353-y<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-caf8c7f elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"caf8c7f\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Rocha, W. R.; Duarte, L. W. M.; Almeida, W. B. De; Caliman, V. <span style=\"color: #000000;\"><strong>Synthesis, Characterization and Theoretical Calculations of Novel Five Membered Rings Containing Phosphorus and Arsenic Atoms.<\/strong><\/span> <em>J. Braz. Chem. Soc.<\/em> <strong>2002<\/strong>, <em>13<\/em> (5), 597\u2013605. <a href=\"https:\/\/doi.org\/10.1590\/S0103-50532002000500009\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1590\/S0103-50532002000500009<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-662910e e-con-full e-flex e-con e-parent\" data-id=\"662910e\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-1af5daf e-con-full e-flex e-con e-child\" data-id=\"1af5daf\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-b490f5f elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"b490f5f\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>2001<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-9d05915 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"9d05915\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>de Almeida, K. J.; Coutinho, K.; de Almeida, W. B.; Rocha, W. R.; Canuto, S. <span style=\"color: #000000;\"><strong>A Monte Carlo\u2013quantum mechanical study of the solvatochromism of pyrimidine in water and in carbon tetrachloride.<\/strong><\/span> <em>Phys. Chem. Chem. Phys.<\/em> <strong>2001<\/strong>, <em>3<\/em> (9), 1583\u20131587. <a href=\"https:\/\/doi.org\/10.1039\/B100374G\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1039\/B100374G<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-d65888f elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"d65888f\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Junqueira, G. M. A.; Rocha, W. R.; De Almeida, W. B.; Dos Santos, H. F. <strong><span style=\"color: #000000;\">Theoretical analysis of the oxocarbons: structure and spectroscopic properties of croconate ion and its coordination compound with lithium. <\/span><\/strong><em>Phys. Chem. Chem. Phys.<\/em> <strong>2001<\/strong>, <em>3<\/em> (17), 3499\u20133505. <a href=\"https:\/\/doi.org\/10.1039\/B103975J\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1039\/B103975J<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-5c9ef89 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"5c9ef89\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Rocha, W. R.; Coutinho, K.; de Almeida, W. B.; Canuto, S. <span style=\"color: #000000;\"><strong>An efficient quantum mechanical\/molecular mechanics Monte Carlo simulation of liquid water.<\/strong><\/span> <em>Chem. Phys. Lett.<\/em> <strong>2001<\/strong>, <em>335<\/em> (2), 127\u2013133. <a href=\"https:\/\/doi.org\/10.1016\/S0009-2614(01)00024-0\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/S0009-2614(01)00024-0<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-43c6238 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"43c6238\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Rocha, W. R.; Milagre, H. M. .; De Almeida, W. B. <span style=\"color: #000000;\"><strong>On the isomerization of \u03b2-pinene: a theoretical study.<\/strong><\/span> <em>J. Mol. Struct. THEOCHEM<\/em> <strong>2001<\/strong>, <em>544<\/em> (3), 213\u2013220. <a href=\"https:\/\/doi.org\/10.1016\/S0166-1280(01)00387-6\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/S0166-1280(01)00387-6<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-344d40b e-con-full e-flex e-con e-parent\" data-id=\"344d40b\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-0cc2ead e-con-full e-flex e-con e-child\" data-id=\"0cc2ead\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-3c35e4a elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"3c35e4a\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>2000<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-2af3e0d elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"2af3e0d\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Duarte, H. A.; Dos Santos, H. F.; Rocha, W. R.; De Almeida, W. B. <strong><span style=\"color: #000000;\">Improved quantum mechanical study of the potential energy surface for the bithiophene molecule. <\/span><\/strong><em>J. Chem. Phys.<\/em> <strong>2000<\/strong>, <em>113<\/em> (10), 4206\u20134215. <a href=\"https:\/\/doi.org\/10.1063\/1.1288383\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1063\/1.1288383<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-eff3b0f elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"eff3b0f\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Rocha, W. R.; Almeida, W. B. de. <span style=\"color: #000000;\"><strong>On the cis -&gt; trans isomerization of the square-planar [Pt(Cl)(SnCl3)(PH3)2] compound: ab initio gas phase reaction mechanism and solvent effects using continuum models.<\/strong><\/span> <em>J. Braz. Chem. Soc.<\/em> <strong>2000<\/strong>, <em>11<\/em> (2), 112\u2013120. <a href=\"https:\/\/doi.org\/10.1590\/S0103-50532000000200003\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1590\/S0103-50532000000200003<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-f5fb76f elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"f5fb76f\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Rocha, W. R.; De Almeida, K. J.; De Almeida, W. B. <strong><span style=\"color: #000000;\">Liquid tin tetrachloride: a Monte Carlo simulation study.<\/span><\/strong> <em>Chem. Phys. Lett.<\/em> <strong>2000<\/strong>, <em>316<\/em> (5\u20136), 510\u2013516. <a href=\"https:\/\/doi.org\/10.1016\/S0009-2614(99)01311-1\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/S0009-2614(99)01311-1<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-8a72691 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"8a72691\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Rocha, W. R.; De Almeida, W. B. <span style=\"color: #000000;\"><strong>Insertion reaction of propene into Rh?H bond in HRh(CO)(PH3)2(C3H6) compound: A density functional study. <\/strong><\/span><em>Int. J. Quantum Chem.<\/em> <strong>2000<\/strong>, <em>78<\/em> (1), 42\u201351. <a href=\"https:\/\/doi.org\/10.1002\/(SICI)1097-461X(2000)78:1%3C42::AID-QUA6%3E3.0.CO;2-F\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1002\/(SICI)1097-461X(2000)78:1%3C42::AID-QUA6%3E3.0.CO;2-F<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-0c6244a elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"0c6244a\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Rocha, W. R.; De Almeida, W. B. <span style=\"color: #000000;\"><strong>Carbonyl insertion reaction into the {Pt C} bond in heterobimetallic {Pt(SnCl_3)(PH_3)_2(CO)(CH_3)} compound: {Theoretical} study.<\/strong><\/span> <em>J. Comput. Chem.<\/em> <strong>2000<\/strong>, <em>21<\/em> (8), 668\u2013674. <a href=\"https:\/\/doi.org\/10.1002\/(SICI)1096-987X(200006)21:8%3C668::AID-JCC6%3E3.0.CO;2-9\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1002\/(SICI)1096-987X(200006)21:8%3C668::AID-JCC6%3E3.0.CO;2-9<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-e7e2202 e-con-full e-flex e-con e-parent\" data-id=\"e7e2202\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-4a16c53 e-con-full e-flex e-con e-child\" data-id=\"4a16c53\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-14efa1b elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"14efa1b\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>1998<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-a168fb8 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"a168fb8\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>De Almeida, W. B.; Dos Santos, H. F.; Rocha, W. R.; Zerner, M. C. <span style=\"color: #000000;\"><strong>Theoretical studies of metal complexes of anhydrotetracycline: interaction with ZnII.<\/strong><\/span> <em>J. Chem. Soc. Dalt. Trans.<\/em> <strong>1998<\/strong>, <em>1<\/em> (15), 2531\u20132536. <a href=\"https:\/\/doi.org\/10.1039\/A801775A\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1039\/A801775A<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-036e22e elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"036e22e\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Rocha, W. R.; De Almeida, W. B. <span style=\"color: #000000;\"><strong>Theoretical Study of the Olefin Insertion Reaction in the Heterobimetallic Pt(H)(PH 3 ) 2 (SnCl 3 )(C 2 H 4 ) Compound.<\/strong><\/span> <em>Organometallics<\/em> <strong>1998<\/strong>, <em>17<\/em> (10), 1961\u20131967. <a href=\"https:\/\/doi.org\/10.1021\/om970806g\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1021\/om970806g<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-682e259 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"682e259\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Rocha, W. R.; Pliego, J. R.; Resende, S. M.; Dos Santos, H. F.; De Oliveira, M. A.; De Almeida, W. B. <span style=\"color: #000000;\"><strong>Ab initio conformational analysis of cyclooctane molecule.<\/strong><\/span> <em>J. Comput. Chem.<\/em> <strong>1998<\/strong>, <em>19<\/em> (5), 524\u2013534. <a href=\"https:\/\/doi.org\/10.1002\/(SICI)1096-987X(19980415)19:5%3C524::AID-JCC5%3E3.0.CO;2-O\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1002\/(SICI)1096-987X(19980415)19:5%3C524::AID-JCC5%3E3.0.CO;2-O<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-992148f e-con-full e-flex e-con e-parent\" data-id=\"992148f\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-8f52c82 e-con-full e-flex e-con e-child\" data-id=\"8f52c82\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-2e81484 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"2e81484\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>1997<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-e34cefe elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"e34cefe\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Rocha, W. R.; De Almeida, W. B. <strong><span style=\"color: #000000;\">Reaction path for the insertion reaction of SnCl2 into the Pt-Cl bond: An ab initio study.<\/span><\/strong> <em>Int. J. Quantum Chem.<\/em> <strong>1997<\/strong>, <em>65<\/em> (5), 643\u2013650. <a href=\"https:\/\/doi.org\/10.1002\/(SICI)1097-461X(1997)65:5%3C643::AID-QUA30%3E3.0.CO;2-0\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1002\/(SICI)1097-461X(1997)65:5%3C643::AID-QUA30%3E3.0.CO;2-0<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-179b485 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"179b485\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Rocha, W. R.; De Almeida, W. B. <strong><span style=\"color: #000000;\">Quantum-mechanical and molecular mechanics conformational analysis of 1,5-cyclooctadiene. <\/span><\/strong><em>J. Comput. Chem.<\/em> <strong>1997<\/strong>, <em>18<\/em> (2), 254\u2013259. <a href=\"https:\/\/doi.org\/10.1002\/(SICI)1096-987X(19970130)18:2%3C254::AID-JCC9%3E3.0.CO;2-U\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1002\/(SICI)1096-987X(19970130)18:2%3C254::AID-JCC9%3E3.0.CO;2-U<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-63f55c6 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"63f55c6\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Rocha, W. R.; De Almeida, W. B. <strong><span style=\"color: #000000;\">Quantum-mechanical vibrational spectrum and conformational analysis for the 1,5-cyclooctadiene.<\/span><\/strong> <em>Vib. Spectrosc.<\/em> <strong>1997<\/strong>, <em>13<\/em> (2), 213\u2013219. <a href=\"https:\/\/doi.org\/10.1016\/S0924-2031(96)00045-8\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.1016\/S0924-2031(96)00045-8<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-79c50aa9 e-con-full e-flex e-con e-parent\" data-id=\"79c50aa9\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-603c96cb e-flex e-con-boxed e-con e-child\" data-id=\"603c96cb\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t\t<div class=\"e-con-inner\">\n\t\t\t\t<div class=\"elementor-element elementor-element-41e2d165 elementor-widget elementor-widget-image\" data-id=\"41e2d165\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"image.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<a href=\"https:\/\/www.gov.br\/capes\/pt-br\" target=\"_blank\">\n\t\t\t\t\t\t\t<img decoding=\"async\" width=\"850\" height=\"848\" src=\"https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/logo-original-fundo-claro.jpg\" class=\"attachment-full size-full wp-image-2394\" alt=\"\" srcset=\"https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/logo-original-fundo-claro.jpg 850w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/logo-original-fundo-claro-300x300.jpg 300w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/logo-original-fundo-claro-150x150.jpg 150w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/logo-original-fundo-claro-768x766.jpg 768w\" sizes=\"(max-width: 850px) 100vw, 850px\" \/>\t\t\t\t\t\t\t\t<\/a>\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-33e1cb47 e-flex e-con-boxed e-con e-child\" data-id=\"33e1cb47\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t\t<div class=\"e-con-inner\">\n\t\t\t\t<div class=\"elementor-element elementor-element-516601d8 elementor-widget elementor-widget-image\" data-id=\"516601d8\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"image.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<a href=\"https:\/\/www.gov.br\/cnpq\/pt-br\" target=\"_blank\">\n\t\t\t\t\t\t\t<img decoding=\"async\" width=\"2306\" height=\"710\" src=\"https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/CNPq_v2017_rgb.jpg\" class=\"attachment-full size-full wp-image-2395\" alt=\"\" srcset=\"https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/CNPq_v2017_rgb.jpg 2306w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/CNPq_v2017_rgb-300x92.jpg 300w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/CNPq_v2017_rgb-1024x315.jpg 1024w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/CNPq_v2017_rgb-768x236.jpg 768w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/CNPq_v2017_rgb-1536x473.jpg 1536w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/CNPq_v2017_rgb-2048x631.jpg 2048w\" sizes=\"(max-width: 2306px) 100vw, 2306px\" \/>\t\t\t\t\t\t\t\t<\/a>\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-3f2a768 e-con-full e-flex e-con e-child\" data-id=\"3f2a768\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-f881199 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Universidade Federal de Minas Gerais.<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t","protected":false},"excerpt":{"rendered":"<p>Laborat\u00f3rio de Estudos Computacionais em Sistemas Moleculares Pesquisa Publica\u00e7\u00f5es Pessoal Membros Atuais Membros Anteriores Downloads Programa kIC Fotos Contatos X Publica\u00e7\u00f5es 2022 AGUIRRE, A.R.; PARRILHA, G. L.; LOURO, S. R. W.; ALVES, O. C.; DINIZ, R.; DURVAL, F.; ROCHA, W. R.; BERALDO, H. 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