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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 ...
Lactide-Valerolactone Copolymers for Packaging Applications
(MDPI, 2021-12-23)
Lactide-valerolactone copolymers have potential application in the packaging sector. Different copolymers were synthesized, and the kinetics of the copolymerization reactions and the microstructure of the copolymers were ...
Matching Rheology, Conductivity and Joule Effect in PU/CNT Nanocomposites
(MDPI, 2021-03-19)
We investigated polyurethane (PU)–carbon nanotube (CNT) nanocomposites (PU/CNT) in a range of concentrations from 1 to 8 wt% CNT as hot melt adhesives. We studied the thermal properties of the nanocomposites, which is ...
Superlattices of Gadolinium and Bismuth Based Thallium Dichalcogenides as Potential Magnetic Topological Insulators
(MDPI, 2022-12-22)
Using relativistic spin-polarized density functional theory calculations we investigate magnetism, electronic structure and topology of the ternary thallium gadolinium dichalcogenides TlGdZ2 (Z= Se and Te) as well as ...
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 ...
Polyurethane/acrylic hybrid dispersions containing phosphorus reactive flame retardants as transparent coatings for wood
(Elsevier, 2022-09)
Phosphorus modified polyurethane/acrylic hybrid dispersions were prepared for flame retardant transparent wood coatings. The polymerisation was carried out in three steps. In the first one, the polyurethane was synthesised ...
Acoustic Plasmons in Nickel and Its Modification upon Hydrogen Uptake
(MDPI, 2022-12-28)
In this work, we study, in the framework of the ab initio linear-response time-dependent density functional theory, the low-energy collective electronic excitations with characteristic sound-like dispersion, called acoustic ...
Accelerating the Curing of Hybrid Poly(Hydroxy Urethane)-Epox y Adhesives by the Thiol-Epoxy Chemistry
(American Chemical Society, 2022-11)
The polyaddition between dicyclic carbonates and diamines leading to poly(hydroxy urethane)s (PHUs) has emerged as the preferred method for the synthesis of green, non-isocyanate polyurethanes. However, when proposed for ...
Effect of compatibilizer addition on the surface nucleation of dispersed polyethylene droplets in a self-nucleated polypropylene matrix
(Elsevier, 2022-12)
A significant portion of the global plastics market encompasses the production of polyolefin materials and especially polypropylene (PP) and polyethylene (PE), as commodity polymers with a wide range of applications. ...
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 ...