List of works - Willian R Rocha

A radical rebound mechanism for the methane oxidation reaction promoted by the dicopper center of a pMMO enzyme: a computational perspective

scientific article published on 24 December 2015

An efficient quantum mechanical/molecular mechanics Monte Carlo simulation of liquid water

Base Mechanism to the Hydrolysis of Phosphate Triester Promoted by the Cd2+/Cd2+ Active site of Phosphotriesterase: A Computational Study

scientific article published on 10 May 2018

C-H bond activation of methane in aqueous solution: a hybrid quantum mechanical/effective fragment potential study

scientific article published on 15 September 2011

Correction to [Ag(L)NO3] Complexes with 2-Benzoylpyridine-Derived Hydrazones: Cytotoxic Activity and Interaction with Biomolecules

scientific article published on 25 September 2018

Cytotoxic and antimicrobial effects of indium(iii) complexes with 2-acetylpyridine-derived thiosemicarbazones.

scientific article published on 23 December 2016

DFT study of the full catalytic cycle for the propene hydroformylation catalyzed by a heterobimetallic HPt(SnCl3)(PH3)2 model catalyst.

scientific article published in July 2010

Design, structural and spectroscopic elucidation, and the in vitro biological activities of new diorganotin dithiocarbamates.

scientific article published on 24 October 2012

Dynamics and allostery of Zika virus non-structural protein 5 methyltransferase

scientific article published on 16 July 2020

Effective targeting of proton transfer at ground and excited states of ortho-(2'-imidazolyl)naphthol constitutional isomers.

scientific article

Formation and Release of NO from Ruthenium Nitrosyl Ammine Complexes [Ru(NH3)5(NO)]2+/3+ in Aqueous Solution: A Theoretical Investigation

scientific article published on 02 November 2016

HNO Is Produced by the Reaction of NO with Thiols

scientific article published on 19 September 2017

Hydroxylamine as an oxygen nucleophile. Structure and reactivity of ammonia oxide

scientific article published on 01 September 2006

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).

scientific article published in February 2012

Influence of susceptibility to hydrolysis and hydrophobicity of arylsemicarbazones on their anti-nociceptive and anti-inflammatory activities

scientific article published on 01 February 2012

Intramolecular general acid catalysis of the hydrolysis of 2-(2'-imidazolium)phenyl phosphate, and bond length-reactivity correlations for reactions of phosphate monoester monoanions

scientific article published on 14 April 2007

Ligand exchange reaction involving Ru(III) compounds in aqueous solution: a hybrid quantum mechanical/effective fragment potential study

scientific article published on 15 February 2011

Linear free energy relationship for 4-substituted (o-phenylenediamine)platinum(II) dichloride derivatives using quantum mechanical descriptors

scientific article published on 01 February 2005

Monte Carlo Simulation of Cisplatin Molecule in Aqueous Solution

scientific article published on 01 June 2006

NO/H2S "Crosstalk" Reactions. The Role of Thionitrites (SNO-) and Perthionitrites (SSNO-)

scientific article published on 06 November 2019

N⁴-Phenyl-substituted 2-acetylpyridine thiosemicarbazones: cytotoxicity against human tumor cells, structure-activity relationship studies and investigation on the mechanism of action ⬇️

scientific article published on April 19, 2012

Phosphorane lifetime and stereo-electronic effects along the alkaline hydrolysis of phosphate esters

scientific article published on 22 June 2016

Pyridine-derived thiosemicarbazones and their tin(IV) complexes with antifungal activity against Candida spp

scientific article published on 25 February 2011

Quantum mechanical/effective fragment potential (QM/EFP) study of phosphate monoester aminolysis in aqueous solution.

scientific article published in November 2009

Reaction Mechanism and Tautomeric Equilibrium of 2-Mercaptopyrimidine in the Gas Phase and in Aqueous Solution: A Combined Monte Carlo and Quantum Mechanics Study