Publicações
2022
AGUIRRE, A.R.; PARRILHA, G. L.; LOURO, S. R. W.; ALVES, O. C.; DINIZ, R.; DURVAL, F.; ROCHA, W. R.; BERALDO, H. Structural and Theoretical Studies on Copper(II) and Zinc(II) Complexes with a 9-anthraldehyde-derived thiosemicarbazone. Polyhedron, 2022, 217, 115724. https://doi.org/10.1016/j.poly.2022.115724
CASTRO JR., J. G. M.; ROCHA, W. R. Theoretical Investigation of [Ru(bpy)2(HAT)]2+ (HAT = 1,4,5,8,9,12-hexaazatriphenylene; pby = 2,2′-bipyridine): Photophysics and reactions in excited state. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2022, 270, 1386-1425. https://doi.org/10.1016/j.saa.2021.120817
2021
NEWMAN, N. I. ; VENÂNCIO, M. F.; ROCHA, W. R.; BIKIEL, D. E. ; SUÁREZ, S. A. ; DOCTOROVICH, F. Nitric Oxide Reacts Very Fast with Hydrogen Sulfide, Alcohols, and Thiols to Produce HNO: Revised Rate Constants. Inorganic Chemistry, 2021, 60, 21, 15997-16007. https://doi.org/10.1021/acs.inorgchem.1c01061
QUINTANO M. M.; ROCHA, W. R. Computational insights into the reactivity of chlorpyrifos and chlorpyrifos-methyl toward singlet oxygen. Journal of Molecular Modeling, 2021, 27, 282. https://doi.org/10.1007/s00894-021-04897-9
YOSHINAGA, M. ; ROCHA, W. R. 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. Journal of Physical Chemistry B, 2021, 125, 8932–8943. https://doi.org/10.1021/acs.jpcb.1c05463
PEREIRA, E. S. ; RODRIGUES, G. L. S. ; ROCHA, W. R. Electronic structure and mechanism for the uptake of nitric oxide by the Ru(III) antitumor complex NAMI-A. RSC Advances, 2021, 11, 7381-7390. https://doi.org/10.1039/D0RA10622D
FERNANDES, P. ; CHAGAS, M. A. ; ROCHA, W. R.; MORAES, A. H. Non-structural protein 5 (NS5) as a target for antiviral development against established and emergent flaviviruses. Current Opinion in Virology, 2021, 50, 30-39. https://doi.org/10.1016/j.coviro.2021.07.001
2020
CRUZ NETO, D. H. ; SANTOS, A. A. M. ; DA SILVA, J. C. S. ; ROCHA, W. R. ; DIAS, R. P. Propene Hydroformylation Reaction Catalyzed by HRh(CO)(BISBI): A Thermodynamic and Kinetic Analysis of the Full Catalytic Cycle. European Journal of Inorganic Chemistry, 2020, 3907-3916. https://doi.org/10.1002/ejic.202000799
CHAGAS, M. A.; ROCHA, W. R.; MORAES, A. Dynamics and allostery of Zika virus non-structural protein 5 methyltransferase. Journal of Biomolecular Structure & Dynamics, 2020, 39, 5526-5538. https://doi.org/10.1080/07391102.2020.1792343
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. Experimental and theoretical investigation on corrosion inhibition of hexamethylenetetramine [HMT] for mild steel in acidic solution. Journal of the Taiwan Institute of Chemical Engineers, 2020, 112, 222-231. https://doi.org/10.1016/j.jtice.2020.06.011
QUINTANO, M. M. ; RODRIGUES, G. L. S.; CHAGAS, M. A.; ROCHA, W. R. Revisiting the Tropospheric OH-Initiated Unimolecular Decomposition of Chlorpyrifos and Chlorpyrifos-Methyl: A Theoretical Perspective, Journal of Physical Chemistry A, 2020, 124, 4280-4289. https://doi.org/10.1021/acs.jpca.0c02006
RODRIGUES, G. L. S.; ROCHA, W. R. Nature of the bond, reduction potential, and solvation properties of ruthenium nitrosyl complexes of the type trans-[Ru(NH3)4(L)(NO)]2+/3+ and [Ru(salen)(L)(NO)]2+/3+ in different charge and spin states. International Journal of Quantum Chemistry, 2020, 121, e26476. https://doi.org/10.1002/qua.26476
2019
PEREIRA, E.S. ; CHAGAS, M.A. ; ROCHA, W.R. 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. Journal of the Brazilian Chemical Society, 2019, 30, 571-584. https://doi.org/10.21577/0103-5053.20180206
MARCOLONGO, J.P. ; VENÂNCIO, M.F. ; ROCHA, W.R.; DOCTOROVICH, J.A.O. NO/H2S “Crosstalk” Reactions. The Role of Thionitrites (SNO–) and Perthionitrites (SSNO–). Inorganic Chemistry, 2019, 58, 14981-14997. https://doi.org/10.1021/acs.inorgchem.9b01978
OLUSEGUN, S.J. ; RODRIGUES, G.L.S. ; FREITAS, E.T.F. ; LARA, L.R.S. ; ROCHA, W.R. ; MOHALLEM, N.D.S. Sequestrating anionic and cationic dyes from wastewater using spray dried biopolymeric magnetic composite: Experimental and theoretical studies. Journal of Hazardous Materials, 2019, 380, 120872. https://doi.org/10.1016/j.jhazmat.2019.120872
2018
Santos, A. F.; Ferreira, I. P.; Takahashi, J. A.; Rodrigues, G. L. S.; Pinheiro, C. B.; Teixeira, L. R.; Rocha, W. R.; Beraldo, H. Silver(I) Complexes with 2-Acetylpyridinebenzoylhydrazones Exhibit Antimicrobial Effects against Yeast and Filamentous Fungi. New J. Chem. 2018, 42 (3), 2125–2132. https://doi.org/10.1039/C7NJ04280A
NORTE, T. H. O. ; MARCELINO, R. B. P. ; MOREIRA, R. P. L. ; BINATTI, I. ; STARLING, M. C. V. M. ; AMORIM, C. C. ; PEREIRA, E. S. ; ROCHA, W. R. ; LAGO, R. M. ESI-MS, UV-Vis, and Theoretical Investigation of Fe3+-Amoxicillin Complexation during Coagulation. J. Environmental Eng. 2018, 144, 0401800. https://doi.org/10.1061/(ASCE)EE.1943-7870.0001314
CHAGAS, MARCELO A. ; PEREIRA, EUFRÁSIA S. ; GODINHO, MARINA P. B. ; DA SILVA, JÚLIO COSME S. ; Rocha, Willian R. Base Mechanism to the Hydrolysis of Phosphate Triester Promoted by the Cd /Cd Active site of Phosphotriesterase: A Computational Study. Inorg. Chem. 2018, 57, 5888. https://doi.org/10.1021/acs.inorgchem.8b00361
DE FREITAS, LEONARDO V. ; DOS SANTOS, ABID LOHAN DA S.F. ; DA COSTA, FELIPE C. ; CALIXTO, JADER B. ; MIRANDA, PAULO VINÍCIUS P. ; SILVA, THAMIRES J.J. ; PEREIRA, EUFRÁSIA S. ; Rocha, Willian R. ; De Almeida, Wagner B. ; DE SOUZA, LEONARDO A. ; FREITAS, MARIA C.R. Synthesis and structural characterization of a 8-hydroxyquinoline derivative coordinated to Zn(II). J. Mol. Estruct. 2018, 1169, 119. https://doi.org/10.1016/j.molstruc.2018.05.050
SANTOS, ANE F. ; FERREIRA, ISABELLA P. ; PINHEIRO, CARLOS B. ; SANTOS, VERLANE G. ; LOPES, MIRIAM T. P. ; TEIXEIRA, LETÍCIA R. ; Rocha, Willian R. ; RODRIGUES, GABRIEL L. S. ; Beraldo, Heloisa . [Ag(L)NO 3 ] Complexes with 2-Benzoylpyridine-Derived Hydrazones: Cytotoxic Activity and Interaction with Biomolecules. ACS Omega. 2018, 3, 7027. https://doi.org/10.1021/acsomega.8b00533
CHAGAS, MARCELO A. ; PEREIRA, EUFRÁSIA S. ; DA SILVA, JÚLIO COSME S. ; Rocha, Willian R. Theoretical investigation of the neutral hydrolysis of diethyl 4-nitrophenyl phosphate (paraoxon) in aqueous solution. J. Mol. Model. 2018, 24, 259. https://doi.org/10.1007/s00894-018-3798-1
REIS, NATALIA V. ; BARROS, WDESON P. ; OLIVEIRA, WILLIAN X. C. ; PEREIRA, CYNTHIA L. M. ; Rocha, Willian R. ; PINHEIRO, CARLOS B. ; LLORET, FRANCESC ; JULVE, MIGUEL ; STUMPF, HUMBERTO O. Crystal Structure and Magnetic Properties of an Oxamato-Bridged Heterobimetallic Tetranuclear [Ni Cu ] Complex of the Rack Type. Eur. J. Inorg. Chem. 2018, 477. https://doi.org/10.1002/ejic.201700821
2017
Oliveira, A. A.; Perdigão, G. M. C.; Rodrigues, L. E.; da Silva, J. G.; Souza-Fagundes, E. M.; Takahashi, J. A.; Rocha, W. R.; Beraldo, H. Cytotoxic and antimicrobial effects of indium(III) complexes with 2-acetylpyridine-derived thiosemicarbazones. Dalt. Trans. 2017, 46 (3), 918–932. https://doi.org/10.1039/C6DT03657K
Venâncio, Mateus F. ; DOCTOROVICH, FABIO ; Rocha, Willian R. Solvation and Proton-Coupled Electron Transfer Reduction Potential of 2 NO – to 1 HNO in Aqueous Solution: A Theoretical Investigation. J. Phys. Chem. B, 2017, 121, 6618. https://doi.org/10.1021/acs.jpcb.7b03552
DOS SANTOS, HÉLIO F. ; CHAGAS, MARCELO A. ; DE SOUZA, LEONARDO A. ; Rocha, Willian R. ; DE ALMEIDA, MAURO V. ; Anconi, Cleber P. A. ; De Almeida, Wagner B. Water Solvent Effect on Theoretical Evaluation of 1 H NMR Chemical Shifts: o -Methyl-Inositol Isomer. J. Phys. Chem. A2017, 121, 2839. https://doi.org/10.1021/acs.jpca.7b01067
SUAREZ, SEBASTIAN A. ; MUÑOZ, MARTINA ; ALVAREZ, LUCIA ; VENANCIO, MATEUS F. ; ROCHA, WILLIAN ; BIKIEL, DAMIAN E. ; MARTI, MARCELO A. ; DOCTOROVICH, FABIO. HNO is produced by the reaction of NO with thiols. J. Am. Chem. Soc. 2017, 139, 14483. https://doi.org/10.1021/jacs.7b06968
2016
Da Silva, J. C. S.; Pennifold, R. C. R.; Harvey, J. N.; Rocha, W. R. A radical rebound mechanism for the methane oxidation reaction promoted by the dicopper center of a pMMO enzyme: a computational perspective. Dalt. Trans. 2016, 45 (6), 2492–2504. https://doi.org/10.1039/C5DT02638E
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. Inclusion complex between cisplatin and single-walled carbon nanotube: An integrated experimental and theoretical approach. Inorganica Chim. Acta 2016, 447, 38–44. https://doi.org/10.1016/j.ica.2016.03.034
Ferreira, I. P.; Piló, 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. M.; Rocha, W.; et al. Bismuth(III) complexes with 2-acetylpyridine- and 2-benzoylpyridine-derived hydrazones: Antimicrobial and cytotoxic activities and effects on the clonogenic survival of human solid tumor cells. Bioorg. Med. Chem. 2016, 24 (13), 2988–2998. https://doi.org/10.1016/j.bmc.2016.05.007
Pereira, E. S.; Da Silva, J. C. S.; Brandão, T. A. S.; Rocha, W. R. Phosphorane lifetime and stereo-electronic effects along the alkaline hydrolysis of phosphate esters. Phys. Chem. Chem. Phys. 2016, 18 (27), 18255–18267. https://doi.org/10.1039/C6CP01536K
Rodrigues, G. L. S.; Rocha, W. R. Formation and Release of NO from Ruthenium Nitrosyl Ammine Complexes [Ru(NH3)5(NO)] 2+/3+ in Aqueous Solution: A Theoretical Investigation. J. Phys. Chem. B 2016, 120 (45), 11821–11833. https://doi.org/10.1021/acs.jpcb.6b08813
Venâncio, M. F.; Dos Santos, H. F.; De Almeida, W. B. Internal rotation for predicting conformational population of 1,2-difluorethane and 1,2-dichloroethane. Chem. Phys. 2016, 472, 135–141. https://doi.org/10.1016/j.chemphys.2016.02.021
2015
Da Silva, J. C. S.; Rocha, W. R. Insights into the coordination chemistry of alkanes to metal carbonyls from quantum chemical calculations. J. Organomet. Chem. 2015, 793, 241–247. https://doi.org/10.1016/j.jorganchem.2015.03.017
Oliveira, T. C. F.; Carmo, L. F. V.; Murta, B.; Duarte, L. G. T. A.; Nome, R. A.; Rocha, W. R.; Brandão, T. A. S. Effective targeting of proton transfer at ground and excited states of ortho-(2′-imidazolyl)naphthol constitutional isomers. Phys. Chem. Chem. Phys. 2015, 17 (4), 2404–2415. https://doi.org/10.1039/C4CP04337E
Souza, L. A. De; Nogueira, C. A. S.; Lopes, J. F.; Santos, H. F. Dos; Almeida, W. B. De. Theoretical Study of the Formation of Inclusion Complex between Cisplatin and Single-Wall Carbon Nanotube. J. Phys. Chem. C 2015, 119 (15), 8394–8401. https://doi.org/10.1021/acs.jpcc.5b01221
Venâncio, M. F.; Rocha, W. R. Ab initio molecular dynamics simulation of aqueous solution of nitric oxide in different formal oxidation states. Chem. Phys. Lett. 2015, 638, 9–14. https://doi.org/10.1016/j.cplett.2015.08.020
2014
Chagas, M. A.; Rocha, W. R. Solvent effects on the metal-to-ligand charge transfer transition of the complex [Ru(NH3)5(Pyrazine)]2+. Chem. Phys. Lett. 2014, 612, 78–83. https://doi.org/10.1016/j.cplett.2014.07.074
Dos Santos, H. F.; De Souza, L. A.; De Almeida, W. B.; Heine, T. Structure, Stability, and Infrared Spectrum of Capped Carbon Cones: A DFTB Study. J. Phys. Chem. C 2014, 118 (42), 24761–24768. https://doi.org/10.1021/jp5070209
Ferreira, D. E. C.; Boldt, I. S.; De Almeida, W. B.; Rocha, W. R.; Nome, F. Quantum mechanical/effective fragment potential (QM/EFP) study of phosphate diester cleavage in aqueous solution. Comput. Theor. Chem. 2014, 1043, 5–12. https://doi.org/10.1016/j.comptc.2014.05.009
Ferreira, I. P.; de Lima, G. M.; Paniago, E. B.; Rocha, W. R.; Takahashi, J. A.; Pinheiro, C. B.; Ardisson, J. D. Design, structural and spectroscopic elucidation, and the in vitro biological activities of new triorganotin dithiocarbamates – Part II. Polyhedron 2014, 79, 161–169. https://doi.org/10.1016/j.poly.2014.05.001
Teixeira, M. G.; de Assis, J. V.; Soares, C. G. P.; Venâncio, M. F.; Lopes, J. F.; Nascimento, C. S.; Anconi, C. P. A.; Carvalho, G. S. L.; Lourenço, C. S.; de Almeida, M. V.; et al. Theoretical and Experimental Study of Inclusion Complexes Formed by Isoniazid and Modified β-Cyclodextrins: 1 H NMR Structural Determination and Antibacterial Activity Evaluation. J. Phys. Chem. B 2014, 118 (1), 81–93. https://doi.org/10.1021/jp409579m
2013
Aguilar, C. M.; Rocha, W. R. The nature of the M–NO bond in [M(Imidazole)(PPIX)(L)]q complexes (M=Fe2+, Ru2+; L=NO+, NO and NO−; PPIX=Protoporphyrin IX). Inorganica Chim. Acta 2013, 408, 18–26. https://doi.org/10.1016/j.ica.2013.08.002
De Souza, L. A.; Nogueira, C. A. S.; Lopes, J. F.; Dos Santos, H. F.; De Almeida, W. B. DFT study of cisplatin@carbon nanohorns complexes. J. Inorg. Biochem. 2013, 129, 71–83. https://doi.org/10.1016/j.jinorgbio.2013.09.007
Passos, J. J.; De Sousa, F. B.; Lula, I. S.; Barreto, E. A.; Lopes, J. F.; De Almeida, W. B.; Sinisterra, R. D. Corrigendum to “Multi-equilibrium system based on sertraline and β-cyclodextrin supramolecular complex in aqueous solution” [Int. J. Pharmaceut. 421 (2011) 24–33]. Int. J. Pharm. 2013, 444 (1–2), 201. https://doi.org/10.1016/j.ijpharm.2013.01.064
2012
De Almeida, M. V.; Couri, M. R. C.; De Assis, J. V.; Anconi, C. P. A.; Dos Santos, H. F.; De Almeida, W. B. 1H NMR analysis of O-methyl-inositol isomers: a joint experimental and theoretical study. Magn. Reson. Chem. 2012, 50 (9), 608–614. https://doi.org/10.1002/mrc.3848
De Sousa, F. B.; Lima, A. C.; Denadai, Â. M. L.; Anconi, C. P. A.; De Almeida, W. B.; Novato, W. T. G.; Dos Santos, H. F.; Drum, C. L.; Langer, R.; Sinisterra, R. D. Superstructure based on β-CD self-assembly induced by a small guest molecule. Phys. Chem. Chem. Phys. 2012, 14 (6), 1934. https://doi.org/10.1039/C2CP22768A
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. R.; Beraldo, H. 2-Acetylpyridine- and 2-benzoylpyridine-derived hydrazones and their gallium(III) complexes are highly cytotoxic to glioma cells. Eur. J. Med. Chem. 2012, 50, 163–172. https://doi.org/10.1016/j.ejmech.2012.01.051
Dos Santos, H. F.; Franco, M. L.; Venâncio, M. F.; Ferreira, D. E. C.; Anconi, C. P. A.; Rocha, W. R.; De Almeida, W. B. Prediction of conformational population of large cycloalkanes using ab initio correlated methods: Cycloundecane, cyclododecane, and cyclotridecane. Int. J. Quantum Chem. 2012, 112 (19), 3188–3197. https://doi.org/10.1002/qua.24119
Ferreira, D. E. C.; De Almeida, W. B.; Neves, A.; Rocha, W. R. Broken symmetry density functional study of biomimetic models for Purple Acid Phosphatases of the type Fe(III)–M(II) (M=Fe, Cu, Ni, Co and Mn). Comput. Theor. Chem. 2012, 979, 89–95. https://doi.org/10.1016/j.comptc.2011.10.020
Ferreira, I. P.; de Lima, G. M.; Paniago, E. B.; Rocha, W. R.; Takahashi, J. A.; Pinheiro, C. B.; Ardisson, J. D. Design, structural and spectroscopic elucidation, and the in vitro biological activities of new diorganotin dithiocarbamates. Eur. J. Med. Chem. 2012, 58, 493–503. https://doi.org/10.1016/j.ejmech.2012.10.021
Novato, W. T. G.; De Almeida, W. B.; Dos Santos, H. F. A new topological parameter for monitoring subtle aggregation events in host–guest inclusion processes. Chem. Phys. Lett. 2012, 524, 100–106. https://doi.org/10.1016/j.cplett.2011.12.057
Oliveira, S. R.; Nogueira, L. J.; Augusti, R.; Resende Stoianoff, M. A.; Aguilar, C. M.; Rocha, W. R.; Donnici, C. L. Influence of oxidation state of sulfur on the dissociation of [Tz-(CH2)n-S(O)m-(CH2)n-Tz + Na+] adducts generated by electrospray ionization (Tz = tetrazole ring; n = 2, 3; m = 0, 1, 2). Rapid Commun. Mass Spectrom. 2012, 26 (3), 377–384. https://doi.org/10.1002/rcm.5338
Osório, R. E. H. M. B.; Peralta, R. A.; Bortoluzzi, A. J.; de Almeida, V. R.; Szpoganicz, B.; Fischer, F. L.; Terenzi, H.; Mangrich, A. S.; Mantovani, K. M.; Ferreira, D. E. C.; et al. Synthesis, Magnetostructural Correlation, and Catalytic Promiscuity of Unsymmetric Dinuclear Copper(II) Complexes: Models for Catechol Oxidases and Hydrolases. Inorg. Chem. 2012, 51 (3), 1569–1589. https://doi.org/10.1021/ic201876k
Paixão, N. M.; Esteves, L. F.; Anconi, C. P. A.; Nascimento, C. S.; Almeida, W. B. De; Santos, H. F. Dos; Costa, L. A. S. Theoretical study of inclusion of a dinuclear platinum(II) complex in α, β, and γ-cyclodextrins. Int. J. Quantum Chem. 2012, 112 (20), 3403–3408. https://doi.org/10.1002/qua.24271
Parrilha, G. L.; Dias, R. P.; Rocha, W. R.; Mendes, I. C.; Benítez, D.; Varela, J.; Cerecetto, H.; González, M.; Melo, C. M. L.; Neves, J. K. A. L.; et al. 2-Acetylpyridine- and 2-benzoylpyridine-derived thiosemicarbazones and their antimony(III) complexes exhibit high anti-trypanosomal activity. Polyhedron 2012, 31 (1), 614–621. https://doi.org/10.1016/j.poly.2011.10.018
Paschoal, D.; Marcial, B. L.; Lopes, J. F.; De Almeida, W. B.; Dos Santos, H. F. The role of the basis set and the level of quantum mechanical theory in the prediction of the structure and reactivity of cisplatin. J. Comput. Chem. 2012, 33 (29), 2292–2302. https://doi.org/10.1002/jcc.23061
Rocha, W. R.; Xavier, É. S.; da Silva, J. C. S.; Dias, R. P.; dos Santos, H. F.; de Almeida, W. B. An evaluation of quantum chemical calculations of reaction energies for catalytic activation processes: The activation of propane by a rhodium catalyst revisited. J. Theor. Comput. Chem. 2012, 11 (2), 297–312. https://doi.org/10.1142/S0219633612500204
Soares, M. A.; Lessa, J. A.; Mendes, I. C.; Da Silva, J. G.; dos Santos, R. G.; Salum, L. B.; Daghestani, H.; Andricopulo, A. D.; Day, B. W.; Vogt, A.; et al. N4-Phenyl-substituted 2-acetylpyridine thiosemicarbazones: Cytotoxicity against human tumor cells, structure–activity relationship studies and investigation on the mechanism of action. Bioorg. Med. Chem. 2012, 20 (11), 3396–3409. https://doi.org/10.1016/j.bmc.2012.04.027
Vieira, R. P.; Lessa, J. A.; Ferreira, W. C.; Costa, F. B.; Bastos, L. F. S.; Rocha, W. R.; Coelho, M. M.; Beraldo, H. Influence of susceptibility to hydrolysis and hydrophobicity of arylsemicarbazones on their anti-nociceptive and anti-inflammatory activities. Eur. J. Med. Chem. 2012, 50, 140–148. https://doi.org/10.1016/j.ejmech.2012.01.048
2011
Aguilar, C. M.; Rocha, W. R. Ligand Exchange Reaction Involving Ru(III) Compounds in Aqueous Solution: A Hybrid Quantum Mechanical/Effective Fragment Potential Study. J. Phys. Chem. B 2011, 115 (9), 2030–2037. https://doi.org/10.1021/jp110198h
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. Inclusion complexes of α-cyclodextrin and the cisplatin analogues oxaliplatin, carboplatin and nedaplatin: A theoretical approach. Chem. Phys. Lett. 2011, 515 (1–3), 127–131. https://doi.org/10.1016/j.cplett.2011.09.005
Da Silva, J. C. S.; Rocha, W. R. CH bond activation of methane in aqueous solution: A hybrid quantum mechanical/effective fragment potential study. J. Comput. Chem. 2011, 32 (16), 3383–3392. https://doi.org/10.1002/jcc.21917
de A. Machado, A. E.; Dos Santos, H. F.; de Almeida, W. B. Enhanced nonlinearites of functionalized single wall carbon nanotubes with diethynylsilane derivatives. Chem. Phys. Lett. 2011, 514 (1–3), 134–140. https://doi.org/10.1016/j.cplett.2011.08.044
Dias, R. P.; Prates, M. S. L.; De Almeida, W. B.; Rocha, W. R. 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). Int. J. Quantum Chem. 2011, 111 (7–8), 1280–1292. https://doi.org/10.1002/qua.22590
Dias, R. P.; Rocha, W. R. DFT Study of the Homogeneous Hydroformylation of Propene Promoted by a Heterobimetallic Pt–Sn Catalyst. Organometallics 2011, 30 (16), 4257–4268. https://doi.org/10.1021/om1012067
Ferreira, D. A. C. C.; Meneghetti, S. M. P.; Oliveira Neto, M. de; Rocha, W. R.; Meneghetti, M. R. Quantum mechanics/molecular mechanics investigation of the ethene polymerization mechanism catalyzed by a bulky diimine-Ni(II) complex. J. Braz. Chem. Soc. 2011, 22 (3), 428–436. https://doi.org/10.1590/S0103-50532011000300004
Lopes, J. F.; da Silva, J. C. S.; Rocha, W. R.; de Almeida, W. B.; dos Santos, H. F. Quantum chemical study of cisplatin-water complexes: An investigation of electron correlation effects. J. Theor. Comput. Chem. 2011, 10 (3), 371–391. https://doi.org/10.1142/S0219633611006517
Machado, A. E. D. A.; Souza, L. A. De; Dos Santos, H. F.; Almeida, W. B. De. Donor-acceptor diethynylsilane oligomers: A second-order nonlinear optical material. J. Polym. Sci. Part B Polym. Phys. 2011, 49 (19), 1410–1419. https://doi.org/10.1002/polb.22324
Marcial, B. L.; Costa, L. A. S.; De Almeida, W. B.; Anconi, C. P. A.; Dos Santos, H. F. Interaction of chemically modified tetracyclines with catalytic Zn(II) ion in matrix metalloproteinase: evidence for metal coordination sites. Theor. Chem. Acc. 2011, 128 (3), 377–388. https://doi.org/10.1007/s00214-010-0881-9
Medeiros, M.; Souza, B. S.; Orth, E. S.; Brandão, T. A. S.; Rocha, W.; Kirby, A. J.; Nome, F. The reaction of hydroxylamine with aspirin. Arkivoc 2011, vii, 461–476. https://doi.org/10.3998/ark.5550190.0012.738
Parrilha, G. L.; da Silva, J. G.; Gouveia, L. F.; Gasparoto, A. K.; Dias, R. P.; Rocha, W. R.; Santos, D. A.; Speziali, N. L.; Beraldo, H. Pyridine-derived thiosemicarbazones and their tin(IV) complexes with antifungal activity against Candida spp. Eur. J. Med. Chem. 2011, 46 (5), 1473–1482. https://doi.org/10.1016/j.ejmech.2011.01.041
Passos, J. J.; De Sousa, F. B.; Lula, I. S.; Barreto, E. A.; Lopes, J. F.; De Almeida, W. B.; Sinisterra, R. D. Multi-equilibrium system based on sertraline and β-cyclodextrin supramolecular complex in aqueous solution. Int. J. Pharm. 2011, 421 (1), 24–33. https://doi.org/10.1016/j.ijpharm.2011.09.026
Venâncio, M. F.; Nascimento, C. S.; Anconi, C. P. A.; Lopes, J. F.; Rocha, W. R.; Dos Santos, H. F.; De Almeida, W. B. Theoretical study of spectroscopic properties of insulated molecular wires formed by substituted oligothiophenes and cross-linked α-cyclodextrin. J. Polym. Sci. Part B Polym. Phys. 2011, 49 (15), 1101–1111. https://doi.org/10.1002/polb.22278
2010
da Silva, J. C. S.; Dias, R. P.; de Almeida, W. B.; Rocha, W. R. DFT study of the full catalytic cycle for the propene hydroformylation catalyzed by a heterobimetallic HPt(SnCl 3 )(PH 3 ) 2 model catalyst. J. Comput. Chem. 2010, 31 (10), 1986-2000. https://doi.org/10.1002/jcc.21483
de Souza, B.; Bortoluzzi, A. J.; Bortolotto, T.; Fischer, F. L.; Terenzi, H.; Ferreira, D. E. C.; Rocha, W. R.; Neves, A. DNA photonuclease activity of four new copper(ii) complexes under UV and red light: theoretical/experimental correlations with active species generation. Dalt. Trans. 2010, 39 (8), 2027–2035. https://doi.org/10.1039/B920122J
Lopes, J. F.; Rocha, W. R.; Santos, H. F. dos; Almeida, W. B. de. An investigation of the BSSE effect on the evaluation of Ab Initio interaction energies for cisplatin-water complexes. J. Braz. Chem. Soc. 2010, 21 (5), 887–896. https://doi.org/10.1590/S0103-50532010000500017
2009
Da Silva, J. C. S.; De Almeida, W. B.; Rocha, W. R. Theoretical investigation of the structure and nature of the interaction in metal–alkane σ-complexes of the type [M(CO)5(C2H6)] (M=Cr, Mo, and W). Chem. Phys. 2009, 365 (1–2), 85–93. https://doi.org/10.1016/j.chemphys.2009.10.008
Ferreira, D. E. C.; De Almeida, W. B.; Neves, A.; Rocha, W. R. Broken symmetry density functional study of a mixed-valence unsymmetrical dinuclear iron complex. Int. J. Quantum Chem. 2009, 110 (5), 1048-1055. https://doi.org/10.1002/qua.22086
Ferreira, D. E. C. C.; Florentino, B. P. D. D.; Rocha, W. R.; Nome, F. Quantum Mechanical/Effective Fragment Potential (QM/EFP) Study of Phosphate Monoester Aminolysis in Aqueous Solution. J. Phys. Chem. B 2009, 113 (44), 14831–14836. https://doi.org/10.1021/jp907014r
2008
Aguilar, C. M.; De Almeida, W. B.; Rocha, W. R. Solvation and electronic spectrum of Ni2+ ion in aqueous and ammonia solutions: A sequential Monte Carlo/TD-DFT study. Chem. Phys. 2008, 353 (1–3), 66–72. https://doi.org/10.1016/j.chemphys.2008.07.014
Dias, R. P.; Rocha, W. R. Insertion and carbonylation reactions of styrene promoted by [HRh(CO) x – (PMe 3 ) 3− x ] ( x = 1, 2) compounds: A theoretical investigation. Int. J. Quantum Chem. 2008, 108 (13), 2358–2373. https://doi.org/10.1002/qua.21637
Ferreira, D. E. C.; De Almeida, W. B.; Neves, A.; Rocha, W. R. 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. Phys. Chem. Chem. Phys. 2008, 10 (46), 7039. https://doi.org/10.1039/B809189G
Lopes, J. F.; Rocha, W. R.; Dos Santos, H. F.; De Almeida, W. B. Theoretical study of the potential energy surface for the interaction of cisplatin and their aquated species with water. J. Chem. Phys. 2008, 128 (16), 165103. https://doi.org/10.1063/1.2909979
2007
Aguilar, C. M.; De Almeida, W. B.; Rocha, W. R. The electronic spectrum of Fe2+ ion in aqueous solution: A sequential Monte Carlo/quantum mechanical study. Chem. Phys. Lett. 2007, 449 (1–3), 144–148. https://doi.org/10.1016/j.cplett.2007.10.063
Brandão, T. A. S.; Orth, E. S.; Rocha, W. R.; Bortoluzzi, A. J.; Bunton, C. A.; Nome, F. Intramolecular General Acid Catalysis of the Hydrolysis of 2-(2‘-Imidazolium)phenyl Phosphate, and Bond Length−Reactivity Correlations for Reactions of Phosphate Monoester Monoanions. J. Org. Chem. 2007, 72 (10), 3800–3807. https://doi.org/10.1021/jo070090r
Muniz Filho, R. C. D.; de Moura, E. M.; de Souza, A. A.; Rocha, W. R. Methanol dehydrogenation promoted by a heterobimetallic Ru(II)–Sn(II) complex as catalyst: A density functional study. J. Mol. Struct. Theochem. 2007, 816 (1–3), 77–84. https://doi.org/10.1016/j.theochem.2007.04.002
Silva, V. D.; Dias, R. P.; Rocha, W. R. Insertion reaction of ethylene into the Rh–H bond: A comparative theoretical study. Chem. Phys. Lett. 2007, 439 (1–3), 69–75. https://doi.org/10.1016/j.cplett.2007.03.036
Silva, V. D.; Dos Santos, E. N.; Gusevskaya, E. V.; Rocha, W. R. On the origin of diastereofacial selectivity in the interaction of β-pinene with rhodium carbonyl: A density functional study. J. Mol. Struct. Theochem. 2007, 816 (1–3), 109–117. https://doi.org/10.1016/j.theochem.2007.04.005
Xavier, E. S.; Rocha, W. R.; Da Silva, J. C. S.; Dos Santos, H. F.; De Almeida, W. B. Ab initio thermodynamic study of the reaction of CF2Cl2 and CHF2Cl CFCs species with OH radical. Chem. Phys. Lett. 2007, 448 (4–6), 164–172. https://doi.org/10.1016/j.cplett.2007.09.086
2006
Costa, L. A. S.; Hambley, T. W.; Rocha, W. R.; De Almeida, W. B.; Dos Santos, H. F. Kinetics and structural aspects of the cisplatin interactions with guanine: A quantum mechanical description. Int. J. Quantum Chem. 2006, 106 (9), 2129–2144. https://doi.org/10.1002/qua.20979
Kirby, A. J.; Davies, J. E.; Brandão, T. A. S.; da Silva, P. F.; Rocha, W. R.; Nome, F. Hydroxylamine as an Oxygen Nucleophile. Structure and Reactivity of Ammonia Oxide. J. Am. Chem. Soc. 2006, 128 (38), 12374–12375. https://doi.org/10.1021/ja065147q
Lima, M. C. P.; Coutinho, K.; Canuto, S.; Rocha, W. R. Reaction Mechanism and Tautomeric Equilibrium of 2-Mercaptopyrimidine in the Gas Phase and in Aqueous Solution: A Combined Monte Carlo and Quantum Mechanics Study. J. Phys. Chem. A 2006, 110 (22), 7253–7261. https://doi.org/10.1021/jp060821b
Lopes, J. F.; de A. Menezes, V. S.; Duarte, H. A.; Rocha, W. R.; De Almeida, W. B.; Dos Santos, H. F. Monte Carlo Simulation of Cisplatin Molecule in Aqueous Solution. J. Phys. Chem. B 2006, 110 (24), 12047–12054. https://doi.org/10.1021/jp057448c
Xavier, E. S.; Rocha, W. R.; De Almeida, W. B. A theoretical investigation of the activation of propane by a rhodium catalyst. Chem. Phys. Lett. 2006, 430 (3), 160–166. https://doi.org/10.1016/j.cplett.2006.08.104
2005
Costa, L. A. S.; Rocha, W. R.; De Almeida, W. B.; Dos Santos, H. F. Linear free energy relationship for 4-substituted (o-phenylenediamine)platinum(II) dichloride derivatives using quantum mechanical descriptors. J. Inorg. Biochem. 2005, 99 (2), 575–583. https://doi.org/10.1016/j.jinorgbio.2004.11.017
Junqueira, G. M. A.; Rocha, W. R.; De Almeida, W. B.; Dos Santos, H. F. Theoretical analysis of the oxocarbons: The electronic spectrum of the rhodizonate ion. J. Mol. Struct. Theochem. 2005, 719 (3), 31–39. https://doi.org/10.1016/j.theochem.2005.01.021
Xavier, E. S.; De Almeida, W. B.; da Silva, J. C. S.; Rocha, W. R. C−H Bond Activation of Methane Promoted by (η 5 -Phospholyl)Rh(CO) 2 : A Theoretical Perspective. Organometallics 2005, 24 (10), 2262–2268. https://doi.org/10.1021/om049036g
2004
Bruce, Ê. D. V.; Rocha, W. R. Structure and Nature of the Metal−Ligand Interactions in Mixed Iron(II) Phosphametallocenes. Organometallics 2004, 23 (22), 5308–5313. https://doi.org/10.1021/om0495473
Junqueira, G. M. A.; Rocha, W. R.; De Almeida, W. B.; Dos Santos, H. F. Theoretical study of oxocarbons: structure and vibrational spectrum of the D6h and C2 forms of the rhodizonate ion. J. Mol. Struct. Theochem. 2004, 684 (3), 141–147. https://doi.org/10.1016/j.theochem.2004.07.020
Rocha, W. R. Hydrogen activation and aldehyde elimination promoted by homogeneous Pt–Sn catalyst: a theoretical study. J. Mol. Struct. Theochem. 2004, 677 (3), 133–143. https://doi.org/10.1016/j.theochem.2004.02.012
2003
Barros, H. J. V.; Ospina, M. L.; Arguello, E.; Rocha, W. R.; Gusevskaya, E. V.; dos Santos, E. N. Rhodium catalyzed hydroformylation of β-pinene and camphene: effect of phosphorous ligands and reaction conditions on diastereoselectivity. J. Organomet. Chem. 2003, 671 (2), 150–157. https://doi.org/10.1016/S0022-328X(03)00098-6
Rocha, W. R.; De Almeida, W. B. Regioselectivity in the interaction of rhodium hidridotricarbonyl with propene: a theoretical study. J. Mol. Struct. Theochem. 2003, 634 (3), 95–106. https://doi.org/10.1016/S0166-1280(03)00369-5
2002
Dos Santos, H. F.; Rocha, W. R.; De Almeida, W. B. On the evaluation of thermal corrections to gas phase ab initio relative energies: implications to the conformational analysis study of cyclooctane. Chem. Phys. 2002, 280 (2), 31–42. https://doi.org/10.1016/S0301-0104(02)00562-1
Junqueira, G. M. A.; Rocha, W. R.; De Almeida, W. B.; Dos Santos, H. F. Reply to the “Comment on ‘Theoretical analysis of the oxocarbons: structure and spectroscopic properties of croconate ion and its coordination compound with lithium’”, by M. C. C. Ribeiro and A. O. Cavalcante, Phys. Chem. Chem. Phys., 2002, 4, 2917. Phys. Chem. Chem. Phys. 2002, 4 (13), 2919–2920. https://doi.org/10.1039/B110982K
Ribeiro, M. C. C.; Cavalcante, A. O. Comment on “Theoretical analysis of the oxocarbons: structure and spectroscopic properties of croconate ion and its coordination compound with lithium” by G. M. A. Junqueira, W. R. Rocha, W. B. De Almeida and H. F. Dos Santos, Phys. Chem. Chem. Phys., 200. Phys. Chem. Chem. Phys. 2002, 4 (13), 2917–2918. https://doi.org/10.1039/B109583H
Rocha, W. R.; Martins, V. M.; Coutinho, K.; Canuto, S. Solvent effects on the electronic absorption spectrum of formamide studied by a sequential Monte Carlo/quantum mechanical approach. Theor. Chem. Accounts Theory, Comput. Model. (Theoretica Chim. Acta) 2002, 108 (1), 31–37. https://doi.org/10.1007/s00214-002-0353-y
Rocha, W. R.; Duarte, L. W. M.; Almeida, W. B. De; Caliman, V. Synthesis, Characterization and Theoretical Calculations of Novel Five Membered Rings Containing Phosphorus and Arsenic Atoms. J. Braz. Chem. Soc. 2002, 13 (5), 597–605. https://doi.org/10.1590/S0103-50532002000500009
2001
de Almeida, K. J.; Coutinho, K.; de Almeida, W. B.; Rocha, W. R.; Canuto, S. A Monte Carlo–quantum mechanical study of the solvatochromism of pyrimidine in water and in carbon tetrachloride. Phys. Chem. Chem. Phys. 2001, 3 (9), 1583–1587. https://doi.org/10.1039/B100374G
Junqueira, G. M. A.; Rocha, W. R.; De Almeida, W. B.; Dos Santos, H. F. Theoretical analysis of the oxocarbons: structure and spectroscopic properties of croconate ion and its coordination compound with lithium. Phys. Chem. Chem. Phys. 2001, 3 (17), 3499–3505. https://doi.org/10.1039/B103975J
Rocha, W. R.; Coutinho, K.; de Almeida, W. B.; Canuto, S. An efficient quantum mechanical/molecular mechanics Monte Carlo simulation of liquid water. Chem. Phys. Lett. 2001, 335 (2), 127–133. https://doi.org/10.1016/S0009-2614(01)00024-0
Rocha, W. R.; Milagre, H. M. .; De Almeida, W. B. On the isomerization of β-pinene: a theoretical study. J. Mol. Struct. THEOCHEM 2001, 544 (3), 213–220. https://doi.org/10.1016/S0166-1280(01)00387-6
2000
Duarte, H. A.; Dos Santos, H. F.; Rocha, W. R.; De Almeida, W. B. Improved quantum mechanical study of the potential energy surface for the bithiophene molecule. J. Chem. Phys. 2000, 113 (10), 4206–4215. https://doi.org/10.1063/1.1288383
Rocha, W. R.; Almeida, W. B. de. On the cis -> trans isomerization of the square-planar [Pt(Cl)(SnCl3)(PH3)2] compound: ab initio gas phase reaction mechanism and solvent effects using continuum models. J. Braz. Chem. Soc. 2000, 11 (2), 112–120. https://doi.org/10.1590/S0103-50532000000200003
Rocha, W. R.; De Almeida, K. J.; De Almeida, W. B. Liquid tin tetrachloride: a Monte Carlo simulation study. Chem. Phys. Lett. 2000, 316 (5–6), 510–516. https://doi.org/10.1016/S0009-2614(99)01311-1
Rocha, W. R.; De Almeida, W. B. Insertion reaction of propene into Rh?H bond in HRh(CO)(PH3)2(C3H6) compound: A density functional study. Int. J. Quantum Chem. 2000, 78 (1), 42–51. https://doi.org/10.1002/(SICI)1097-461X(2000)78:1%3C42::AID-QUA6%3E3.0.CO;2-F
Rocha, W. R.; De Almeida, W. B. Carbonyl insertion reaction into the {Pt C} bond in heterobimetallic {Pt(SnCl_3)(PH_3)_2(CO)(CH_3)} compound: {Theoretical} study. J. Comput. Chem. 2000, 21 (8), 668–674. https://doi.org/10.1002/(SICI)1096-987X(200006)21:8%3C668::AID-JCC6%3E3.0.CO;2-9
1998
De Almeida, W. B.; Dos Santos, H. F.; Rocha, W. R.; Zerner, M. C. Theoretical studies of metal complexes of anhydrotetracycline: interaction with ZnII. J. Chem. Soc. Dalt. Trans. 1998, 1 (15), 2531–2536. https://doi.org/10.1039/A801775A
Rocha, W. R.; De Almeida, W. B. Theoretical Study of the Olefin Insertion Reaction in the Heterobimetallic Pt(H)(PH 3 ) 2 (SnCl 3 )(C 2 H 4 ) Compound. Organometallics 1998, 17 (10), 1961–1967. https://doi.org/10.1021/om970806g
Rocha, W. R.; Pliego, J. R.; Resende, S. M.; Dos Santos, H. F.; De Oliveira, M. A.; De Almeida, W. B. Ab initio conformational analysis of cyclooctane molecule. J. Comput. Chem. 1998, 19 (5), 524–534. https://doi.org/10.1002/(SICI)1096-987X(19980415)19:5%3C524::AID-JCC5%3E3.0.CO;2-O
1997
Rocha, W. R.; De Almeida, W. B. Reaction path for the insertion reaction of SnCl2 into the Pt-Cl bond: An ab initio study. Int. J. Quantum Chem. 1997, 65 (5), 643–650. https://doi.org/10.1002/(SICI)1097-461X(1997)65:5%3C643::AID-QUA30%3E3.0.CO;2-0
Rocha, W. R.; De Almeida, W. B. Quantum-mechanical and molecular mechanics conformational analysis of 1,5-cyclooctadiene. J. Comput. Chem. 1997, 18 (2), 254–259. https://doi.org/10.1002/(SICI)1096-987X(19970130)18:2%3C254::AID-JCC9%3E3.0.CO;2-U
Rocha, W. R.; De Almeida, W. B. Quantum-mechanical vibrational spectrum and conformational analysis for the 1,5-cyclooctadiene. Vib. Spectrosc. 1997, 13 (2), 213–219. https://doi.org/10.1016/S0924-2031(96)00045-8
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