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Combined DFT and MD Simulation Protocol to Characterize Self-Healing Properties in Disulfide-Containing Materials: Polyurethanes and Polymethacrylates as Case Studies
(Frontiers Media, 2022)
[EN] The introduction of dynamic bonds in polymeric materials facilitates the emergence of new functionalities, such as self-healing capacity. Understanding the role of the molecular structure in the efficiency of the ...
Enhancing the Photocatalytic Conversion of Pt(IV) Substrates by Flavoprotein Engineering
(ACS, 2021-05-07)
Our recent work demonstrates that certain flavoproteins can catalyze the redox activation of Pt(IV) prodrug complexes under light irradiation. Herein, we used site-directed mutagenesis on the mini singlet oxygen generator ...
Lignin solvation by ionic liquids: The role of cation
(Elsevier, 2020-01-30)
The use of ionic liquids as solvents for the processing of lignocellulosic material has received considerable attention in the last years, since it presents remarkable advantages over previous solvent-based procedures. In ...