| Synthesis, magnetostructural correlation, and catalytic promiscuity of unsymmetric dinuclear copper (II) complexes: Models for catechol oxidases and hydrolases RE Osorio, RA Peralta, AJ Bortoluzzi, VR de Almeida, B Szpoganicz, ... Inorganic chemistry 51 (3), 1569-1589, 2012 | 127 | 2012 |
| N4-Phenyl-substituted 2-acetylpyridine thiosemicarbazones: cytotoxicity against human tumor cells, structure–activity relationship studies and investigation on the mechanism of … MA Soares, JA Lessa, IC Mendes, JG Da Silva, RG Dos Santos, LB Salum, ... Bioorganic & medicinal chemistry 20 (11), 3396-3409, 2012 | 112 | 2012 |
| Pyridine-derived thiosemicarbazones and their tin (IV) complexes with antifungal activity against Candida spp. GL Parrilha, JG da Silva, LF Gouveia, AK Gasparoto, RP Dias, WR Rocha, ... European journal of medicinal chemistry 46 (5), 1473-1482, 2011 | 89 | 2011 |
| 2-Acetylpyridine-and 2-benzoylpyridine-derived hydrazones and their gallium (III) complexes are highly cytotoxic to glioma cells AAR Despaigne, GL Parrilha, JB Izidoro, PR da Costa, RG dos Santos, ... European journal of medicinal chemistry 50, 163-172, 2012 | 80 | 2012 |
| Hydroxylamine as an oxygen nucleophile. Structure and reactivity of ammonia oxide AJ Kirby, JE Davies, TAS Brandão, PF da Silva, WR Rocha, F Nome Journal of the American Chemical Society 128 (38), 12374-12375, 2006 | 72 | 2006 |
| The hydrolysis process of the cis-dichloro(ethylenediamine)platinum(II): A theoretical study LAS Costa, WR Rocha, WB De Almeida, HF Dos Santos The Journal of chemical physics 118 (23), 10584-10592, 2003 | 71 | 2003 |
| Improved quantum mechanical study of the potential energy surface for the bithiophene molecule HA Duarte, HF Dos Santos, WR Rocha, WB De Almeida The Journal of Chemical Physics 113 (10), 4206-4215, 2000 | 67 | 2000 |
| An efficient quantum mechanical/molecular mechanics Monte Carlo simulation of liquid water WR Rocha, K Coutinho, WB de Almeida, S Canuto Chemical physics letters 335 (1-2), 127-133, 2001 | 65 | 2001 |
| Design, structural and spectroscopic elucidation, and the in vitro biological activities of new diorganotin dithiocarbamates IP Ferreira, GM de Lima, EB Paniago, WR Rocha, JA Takahashi, ... European journal of medicinal chemistry 58, 493-503, 2012 | 61 | 2012 |
| Bismuth (III) complexes with 2-acetylpyridine-and 2-benzoylpyridine-derived hydrazones: Antimicrobial and cytotoxic activities and effects on the clonogenic survival of human … IP Ferreira, EDL Piló, AA Recio-Despaigne, JG Da Silva, JP Ramos, ... Bioorganic & medicinal chemistry 24 (13), 2988-2998, 2016 | 59 | 2016 |
| Monte Carlo simulation of cisplatin molecule in aqueous solution JF Lopes, VS de A. Menezes, HA Duarte, WR Rocha, WB De Almeida, ... The Journal of Physical Chemistry B 110 (24), 12047-12054, 2006 | 59 | 2006 |
| Reaction mechanism and tautomeric equilibrium of 2-mercaptopyrimidine in the gas phase and in aqueous solution: a combined Monte Carlo and quantum mechanics study MCP Lima, K Coutinho, S Canuto, WR Rocha The Journal of Physical Chemistry A 110 (22), 7253-7261, 2006 | 56 | 2006 |
| HNO Is Produced by the Reaction of NO with Thiols SA Suarez, M Muñoz, L Alvarez, MF Venâncio, WR Rocha, DE Bikiel, ... Journal of the American Chemical Society 139 (41), 14483-14487, 2017 | 55 | 2017 |
| Theoretical study of the olefin insertion reaction in the heterobimetallic Pt (H)(PH3) 2 (SnCl3)(C2H4) compound WR Rocha, WB De Almeida Organometallics 17 (10), 1961-1967, 1998 | 53 | 1998 |
| A Monte Carlo–quantum mechanical study of the solvatochromism of pyrimidine in water and in carbon tetrachloride KJ de Almeida, K Coutinho, WB De Almeida, WR Rocha, S Canuto Physical Chemistry Chemical Physics 3 (9), 1583-1587, 2001 | 52 | 2001 |
| NO/H2S “Crosstalk” Reactions. The Role of Thionitrites (SNO–) and Perthionitrites (SSNO–) JP Marcolongo, MF Venancio, WR Rocha, F Doctorovich, JA Olabe Inorganic Chemistry 58 (22), 14981-14997, 2019 | 51 | 2019 |
| The solvent effect on the aquation processes of the cis-dichloro (ethylenediammine) platinum (II) using continuum solvation models LAS Costa, WR Rocha, WB De Almeida, HF Dos Santos Chemical physics letters 387 (1-3), 182-187, 2004 | 51 | 2004 |
| Solvent effects on the electronic absorption spectrum of formamide studied by a sequential Monte Carlo/quantum mechanical approach WR Rocha, VM Martins, K Coutinho, S Canuto Theoretical Chemistry Accounts 108, 31-37, 2002 | 51 | 2002 |
| A radical rebound mechanism for the methane oxidation reaction promoted by the dicopper center of a pMMO enzyme: a computational perspective JCS Da Silva, RCR Pennifold, JN Harvey, WR Rocha Dalton Transactions 45 (6), 2492-2504, 2016 | 49 | 2016 |
| The electronic spectrum of N-methylacetamide in aqueous solution: a sequential Monte Carlo/quantum mechanical study WR Rocha, KJ De Almeida, K Coutinho, S Canuto Chemical physics letters 345 (1-2), 171-178, 2001 | 45 | 2001 |
