| 1 |
Revisiting the Tropospheric OH-Initiated Unimolecular Decomposition of Chlorpyrifos and Chlorpyrifos-Methyl: A Theoretical Perspective
Quintano MM, Rodrigues GLS, Chagas MA, Rocha WR
Journal of Physical Chemistry A, 124(21), 4280, 2020 |
| 2 |
NO/H2S "Crosstalk" Reactions. The Role of Thionitrites (SNO-) and Perthionitrites (SSNO-)
Marcolongo JP, Venancio MF, Rocha WR, Doctorovich F, Olabe JA
Inorganic Chemistry, 58(22), 14981, 2019 |
| 3 |
Base Mechanism to the Hydrolysis of Phosphate Triester Promoted by the Cd2+/Cd2+ Active site of Phosphotriesterase: A Computational Study
Chagas MA, Pereira ES, Godinho MPB, Da Silva JCS, Rocha WR
Inorganic Chemistry, 57(10), 5888, 2018 |
| 4 |
Water Solvent Effect on Theoretical Evaluation of H-1 NMR Chemical Shifts: o-Methyl-Inositol Isomer
Dos Santos HF, Chagas MA, De Souza LA, Rocha WR, De Almeida MV, Anconi CPA, De Almeida WB
Journal of Physical Chemistry A, 121(14), 2839, 2017 |
| 5 |
Solvation and Proton-Coupled Electron Transfer Reduction Potential of (NO center dot)-N-2 to (FINO)-F-1 in Aqueous Solution: A Theoretical Investigation
Venancio MF, Doctorovich F, Rocha WR
Journal of Physical Chemistry B, 121(27), 6618, 2017 |
| 6 |
HNO Is Produced by the Reaction of NO with Thiols
Suarez SA, Munoz M, Alvarez L, Venancio MF, Rocha WR, Bikiel DE, Marti MA, Doctorovich F
Journal of the American Chemical Society, 139(41), 14483, 2017 |
| 7 |
Formation and Release of NO from Ruthenium Nitrosyl Ammine Complexes [Ru(NH3)(5)(NO)](2+/3+) in Aqueous Solution: A Theoretical Investigation
Rodrigues GLS, Rocha WR
Journal of Physical Chemistry B, 120(45), 11821, 2016 |
| 8 |
Ab initio molecular dynamics simulation of aqueous solution of nitric oxide in different formal oxidation states
Venancio MF, Rocha WR
Chemical Physics Letters, 638, 9, 2015 |
| 9 |
Solvent effects on the metal-to-ligand charge transfer transition of the complex [Ru(NH3)(5)(Pyrazine)](2+)
Chagas MA, Rocha WR
Chemical Physics Letters, 612, 78, 2014 |
| 10 |
Synthesis, Magnetostructural Correlation, and Catalytic Promiscuity of Unsymmetric Dinuclear Copper(II) Complexes: Models for Catechol Oxidases and Hydrolases
Osorio REHMB, Peralta RA, Bortoluzzi AJ, de Almeida VR, Szpoganicz B, Fischer FL, Terenzi H, Mangrich AS, Mantovani KM, Ferreira DEC, Rocha WR, Haase W, Tomkowicz Z, dos Anjos A, Neves A
Inorganic Chemistry, 51(3), 1569, 2012 |
