Prof. Willian R. Rocha (Líder do grupo)

 Formação:

Bacharel em Química, Universidade Federal de Minas Gerais (1994)

Mestre em Físico-Química, Universidade Federal de Minas Gerais (1996)
Dissertação: Estudo Teórico do Equilíbrio Conformacional e Espectro Vibracional de Hidrocarbonetos Cíclicos
Orientador: Prof. Wagner B. De Almeida

Doutor em Físico-Química, Universidade Federal de Minas Gerais (2000)
Tese: Estudo Teórico de Compostos Organometálicos com Potencial Catalítico
Orientador: Prof. Wagner B. De Almeida

 Áreas de interesse:

Theoretical methods applied to the study of transition metal systems. Areas of interest include homogeneous catalysis promoted by inorganic and organometallic compounds, enzymatic catalysis and biomimetic compounds, reactive processes in solution, computer simulation and spectroscopy.

 Algumas publicações representativas:

E. S. Pereira, J. C. S. Da Silva, T. A. S. Brandão, W. R. Rocha, Phosphorane lifetime and stereo-electronic effects along the alkaline hydrolysis of phosphate esters. Phys. Chem. Chem. Phys. 18, 18255-18267, 2016. 

M. F. Venâncio, W. R. Rocha, Ab Initio Molecular Dynamics Simulation of Aqueous Solution of Nitric Oxide in Different Formal Oxidation States. Chem. Phys. Lett., 638, 9-14, 2015. 

J. C. S. Da Silva, R. Pennifold, J. N. Harvey, W. R. Rocha, A Radical Rebound Mechanism to Methane Oxidation Reaction Promoted by the Dicopper Center of pMMO Enzyme: A Computational Perspective. Dalton Trans. 45, p. 2492-2504, 2015. 

M. A. Chagas, W. R. Rocha, Solvent effects on the metal-to-ligand charge transfer transition of the complex [Ru(NH₃)₅(Pyrazine)]²⁺. Chem. Phys. Lett., 612, 78-83, 2014. 

T. C. F. Oliveira, L. F. V. Do carmo, B. Murta, L. G. T. A. Duarte, R. A. Nome, W. R. Rocha, T. A. S. Brandão, Effective targeting of proton transfer at ground and excited states of ortho-(2–imidazolyl)naphthol constitutional isomers. Phys. Chem. Chem. Phys. 17, 2404-2415, 2014. 

C. M. Aguilar, W. R. Rocha, 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). Inorg. Chim. Acta 408, 18-26, 2013. 

D. E. C. Ferreira, W. B. De Almeida, A. Neves, W. R. Rocha, 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. 979, 89-95, 2012. 

C. M. Aguilar, W. R. Rocha, Ligand Exchange Reaction Involving Ru(III) Compounds in Aqueous Solution: A Hybrid Quantum Mechanical/Effective Fragment Potential Study. J. Phys. Chem. B, 115, 2030-2037, 2011. 

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

R. P. Dias, W. R. Rocha, DFT Study of the Homogeneous Hydroformylation of Propene Promoted by a Heterobimetallic Pt-Sn Catalyst. Organometallics 30,4257-4268, 2011. 

J. C. S. Da Silva, R. P. Dias, W. R. Rocha, DFT Study of the Full Catalytic Cycle for the Propene Hydroformylation Catalyzed by a Heterobimetallic [HPt(SnCl₃)(PH₃)₂] Model Catalyst. J. Comput. Chem. 31, 1986, 2010.