Publicações

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.

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.

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.

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.  

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.

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. 

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.

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.

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.

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.

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.

PEREIRA, EUFRÁSIA ; CHAGAS, MARCELO ; ROCHA, WILLIAN . Reduction Potential of RuIII-Based Complexes with Potential Antitumor Activity and Thermodynamics of their Hydrolysis Reactions and Interactions with Possible Biological Targets: a Theoretical Investigation. J. Braz. Chem. Soc. 2018, 30, 571.

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.

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. 

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.

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.

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.

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

Da Silva, J. C. S.; Rocha, W. R. CH bond activation of methane in aqueous solution: A hybrid quantum mechanical/effective fragment potential study. J. Comput. Chem. 2011, 32 (16), 3383–3392. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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 DOI: 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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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. 

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.