publicações selecionadas
-
artigo académico
- Structural and energetic evolution of fibrinogen toward to the betablocker interactions. International Journal of Biological Macromolecules. 2019
- Driving Forces in the Sharpless Epoxidation Reaction: A Coupled AIMD/QTAIM Study. Inorganic Chemistry. 2017
- Strengths,weaknesses, opportunities and threats: Computational studies of Mn-and Fe-catalyzed epoxidations. Catalysts. 2017
- Interactions in the ionic liquid [EMIM][FAP]: A coupled experimental and computational analysis. Physical Chemistry Chemical Physics. 2016
- Roots of Acetate-Vanadium Linkage Isomerism: A QTAIM Study. Inorganic Chemistry. 2016
- Effect of van der Waals interactions in the DFT description of self-assembled monolayers of thiols on gold. Theoretical Chemistry Accounts. 2015
- Simple descriptors for assessing the outcome of aza-Diels-Alder reactions. Nanoscale. 2015
- Charge distribution in Mn(salen) complexes. International Journal of Quantum Chemistry. 2014
- Effects of axial coordination on immobilized Mn(salen) catalysts. ACS Applied Polymer Materials. 2014
- Principal component analysis of Mn(salen) catalysts. Physical Chemistry Chemical Physics. 2014
- Aza-Diels-Alder addition of cyclopentadiene to propynyliminoglyoxylates. Computational and Theoretical Chemistry. 2013
- Challenging the limits of detection of sialylated Thomsen-Friedenreich antigens by in-gel deglycosylation and nano-LC-MALDI-TOF-MS. Electrophoresis. 2013
- Response to Comment on Uncertainties in scaling factors for ab initio vibrational zero-point energies' and Calibration sets and the accuracy of vibrational scaling factors: A case study with the X3LYP hybrid functional' [J. Chem. Phys. 134, 167101 (2011)]. Journal of Chemical Physics. 2011
- Towards the Discovery of a Novel Class of Monoamine Oxidase Inhibitors: Structure-Property-Activity and Docking Studies on Chromone Amides. Chemmedchem. 2011
- Calibration sets and the accuracy of vibrational scaling factors: A case study with the X3LYP hybrid functional. Journal of Chemical Physics. 2010