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Aufbau principle and singlet-triplet gap in spherical Hooke atoms
(Wiley, 2023-02)
Singlet and triplet spin state energies for three-dimensional Hooke atoms, that is, electrons in a quadratic confinement, with even number of electrons (2, 4, 6, 8, 10) is discussed using Full-CI and CASSCF type wavefunctions ...
Few electron systems confined in Gaussian potential wells and connection to Hooke atoms
(Wiley, 2023-03)
In this work, we have computed and implemented one-body integrals concerning Gaussian confinement potentials over Gaussian basis functions. Then, we have set an equivalence between Gaussian and Hooke atoms and we have ...
Understanding polymer nucleation by studying droplets crystallization in immiscible polymer blends
(Elsevier, 2023-01)
This Feature Article reviews our recent work on the nucleation and crystallization of finely dispersed semicrystalline polymeric droplets in immiscible matrices. Droplets dispersions can be used as a toolbox to investigate ...
Compliant mechanical response of the ultrafast folding protein EnHD under force
(Nature, 2023-02)
Ultrafast folding proteins have become an important paradigm in the study of protein folding dynamics. Due to their low energetic barriers and fast kinetics, they are amenable for study by both experiment and simulation. ...
Bio-Based Phosphate-Containing Polyester for Improvement of Fire Reaction in Wooden Particleboard
(MDPI, 2023-02-22)
A new phosphate-containing bio-polyester based on glycerol and citric acid was synthesized and evaluated as fire-retardant (FR) in wooden particleboards. Phosphorus pentoxide was used to first introduce phosphate esters ...
Polymer Colloids: Current Challenges, Emerging Applications, and New Developments
(American Chemical Society, 2023-03)
Polymer colloids are complex materials that have the potential to be used in a vast array of applications. One of the main reasons for their continued growth in commercial use is the water-based emulsion polymerization ...
Energetics and Kinetics of Hydrogen Electrosorption on a Graphene-Covered Pt(111) Electrode
(American Chemical Society, 2023-01)
The Angstrom-scale space between graphene and its substrate provides an attractive playground for scientific exploration and can lead to breakthrough applications. Here, we report the energetics and kinetics of hydrogen ...
Ionic Liquids as Alternative Curing Agents for Conductive Epoxy/CNT Nanocomposites with Improved Adhesive Properties
(MDPI, 2023-02-14)
Good dispersion of carbon nanotubes (CNTs) together with effective curing were obtained in epoxy/CNT nanocomposites (NCs) using three different ionic liquids (ILs). Compared to conventional amine-cured epoxy systems, lower ...
Tuning the carrier injection barrier of hybrid metal–organic interfaces on rare earth-gold surface compounds
(Royal Society of Chemistry, 2023-02)
Magnetic hybrid metal–organic interfaces possess a great potential in areas such as organic spintronics and quantum information processing. However, tuning their carrier injection barriers on-demand is fundamental for the ...