In recent years much effort has been devoted by the theoretical community to develop methodologies that can be used to study chemical reactions in solution. Various reactive processes of biochemical, environmental, or technological interest occur in the solvent medium, which plays a fundamental role in the stabilization of the species present along the reaction coordinate, thus affecting the kinetics and thermodynamics of the reaction. For reactions involving compounds containing transition metals in solution, the theoretical treatment becomes more complicated because the solvent can effectively participate in the reaction by means of ligand exchange reactions and/or reacts coordinated species. In addition, the compounds usually exhibit a variety of accessible spin multiplicity that can leads to the occurrence of spin crossings. Modern methods of computer simulation, hybrid methods of the QM/MM type, together with modern independent and time-dependent electronic structure calculations has been used in our group for the study of reactive processes involving transition metal compounds in solution. Of particular interest are: (1) phosphoryl sulfonyl groups transfer reactions, alkane oxidation in solution, ligand exchange reactions, and proton transfer reactions in the excited state, among others.
Representative publications:
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. 
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.
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.
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.