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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 ...
Theoretical Characterization of New Frustrated Lewis Pairs for Responsive Materials
(MDPI, 2021-05-14)
In recent years, responsive materials including dynamic bonds have been widely acclaimed due to their expectation to pilot advanced materials. Within these materials, synthetic polymers have shown to be good candidates. ...
Role of dispersion interactions in Endohedral TM@(ZnS)12 structures
(American Chemical Society, 2021-06-17)
[EN] II−VI semiconducting materials are gaining attention due to
their optoelectronic properties. Moreover, the addition of transition metals,
TMs, might give them magnetic properties. The location and distance of the
TM ...
Slow magnetic relaxation in Fe(ii) m-terphenyl complexes
(Royal Society of Chemistry, 2022)
Two-coordinate transition metal complexes are exciting candidates for single-molecule magnets (SMMs) because their highly axial coordination environments lead to sizeable magnetic anisotropy. We report a series of five ...
Steric Hindrance of NH3 Diffusion on Pt(111) by Co-Adsorbed O-Atoms
(American Chemical Society, 2022)
A detailed velocity-resolved kinetics study of NH3 thermal desorption rates from p(2 x 2) O/Pt(111) is presented. We find a large reduction in the NH3 desorption rate due to adsorption of O-atoms on Pt(111). A physical ...
Neat Protein Single-Chain Nanoparticles from Partially Denatured BSA
(American Chemical Society, 2022)
The main challenge for the preparation of protein single-chain nanoparticles (SCNPs) is the natural complexity of these macromolecules. Herein, we report the suitable conditions to produce "neat" bovine serum albumin (BSA) ...
Correlation between biological responses in vitro and in vivo to Ca-doped sol-gel coatings assessed using proteomic analysis
(Elsevier, 2022-12)
Poor correlation between the results of in vitro testing and the subsequent in vivo experiments hinders the design of biomaterials. Thus, new characterisation methods are needed. This study used proteomic and histological ...
Development and characterisation of strontium-doped sol-gel coatings to optimise the initial bone regeneration processes
(Elsevier, 2022-12)
Strontium plays an important role in bone regeneration; it promotes the differentiation and maturation of os-teoblasts and inhibits the activity of osteoclasts. Our principal objective in this study was to formulate new ...
Mechanistic studies of a lipase unveil effect of pH on hydrolysis products of small PET modules
(Nature, 2023-06)
Biocatalysis is a key technology enabling plastic recycling. However, despite advances done in the development of plastic-degrading enzymes, the molecular mechanisms that govern their catalytic performance are poorly ...
Bio-based non-isocyanate poly(hydroxy urethane)s (PHU) derived from vanillin and CO2
(Royal Society of Chemistry, 2023-06)
As an alternative to the use of hazardous phosgene-based isocyanates for polyurethane preparation, non-isocyanate poly(hydroxy urethanes) (PHU) based on 5-membered cyclic carbonates have been developed. However, to date, ...