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Alginate-based hydrogels can be obtained by the simple addition of bivalent ions to aqueous polysaccharide solutions without the use of toxic chemicals; however, the hydrogels prepared by this way result inhomogeneous and irreproducible due to the extremely fast crosslinking reaction. To overcome such limitations, in the present work a novel preparation approach is proposed and optimized; the method is based on the use of agar moulds rich of bivalent ions as diffusing system to modulate the release of Ca 2+ , Sr 2+ , and Ba 2+ cations in order to guarantee a better control of the crosslinking process. A full factorial experimental design was applied to assess the effects and the mutual interactions of three selected parameters (sodium alginate concentration, crosslinking agent concentration within the agar moulds, crosslinking time) on the gelation process. The swelling and mechanical properties of the prepared hydrogels were investigated both in deionized water and in a saline environment; furthermore, the hydrogels were characterized by means of thermogravimetric analysis and field-emission scanning electron microscopy. The obtained results demonstrated that both the experimental variables and the environmental conditions have a significant influence on the structure and the performances of the resulting hydrogels. In particular, the use of high polymer concentration and crosslinking agent amount leads to strong hydrogels corresponding to a superior crosslinking degree; more in detail, Ba 2+ ions show a great affinity for alginate leading to the hydrogels with the highest mechanical properties. Moreover, the ion-exchange occurring in saline environment seems to strongly reduce the effective crosslinking degree of alginate hydrogels with a consequential loss of mechanical properties and stability. The collected data were finally elaborated through statistical analysis combined with response surface methodology to develop theoretical models successfully able to correlate the crosslinking degree to the experimental conditions, thus opening the way of designing and fabricating alginate-based hydrogels with tailored morphology and mechanical properties.

Spectroscopic and microscopic measurements show that 10,12-pentacosadiynoic acid is able to densely adsorb on the surface of silver nanoparticles by properly selecting the synthesis procedure. Its subsequent polymerization by UV irradiation under controlled photochemical conditions produces the blue form of poly(pentacosa-10,12-diynoic acid). The resulting nanohybrids are very stable in aqueous suspension and exhibit a bilayered, core–shell architecture. We propose a model of the polyPCDA self-assembled on silver nanoparticles and we evaluate the surface coverage density.

The collective electronic oscillator (CEO) method allows to analyze the electronic excitations in molecular systems. Using this technique the excitations are directly connected to the corresponding one-electron transition density matrices, obtained as eigenmodes of the time dependent Hartree–Fock (TDHF) Liouville operator, which represent motions of electron–hole (e–h) pairs. Two-dimensional plots of the density matrices establish the connection between the electronic spectra and the electronic rearrangement due to the photon absorption. In this paper, we use the CEO procedure to study the nature of the electronic excitations on three series of one-dimensional porphyrin systems, showing through the analysis of the CEO eigenmodes how they can be described in terms of Frenkel or Wannier–Mott excitons.

Long-range dispersion and induction coefficients for the homodimers of Li2, Na2, K2 are evaluated in the LALBM scheme using explicit formulae presented previously and numerical values of moments, polarizabilities and dispersion constants obtained from 2-term reduced spectra of the Kaiserslautern group. While induction coefficients are 5–8 times smaller than dispersion, induction anisotropies are always larger than the corresponding dispersion anisotropies for all homodimers.

The C 8 and C 10 long-range induction coefficients for two like centrosymmetric linear molecules are derived explicitly using the irreducible properties of spherical tensor operators. An application to the H 2 –H 2 system shows that whereas the isotropic induction coefficients are 50–100 times smaller than dispersion, the induction anisotropies γ n are always larger than the corresponding dispersion anisotropies.

The real spherical tensor theory of long-range intermolecular coefficients developed in previous papers is applied to derive explicit formulae for the first three dispersion coefficients for like centrosymmetric linear molecules. The expansion of angledependent coefficients in associated Legendre polynomials allows one to identify the isotropic and anisotropic components of the dispersion interaction in terms of London dispersion constants, the treatment of higher coefficients being simplified by the coupling of the elementary (1, 1′)-polarizations to resultant angular momenta LA and LB onto each molecule. The contributions from all coupling schemes are given explicitly for C6, C8, c10, and numerical results are presented for H2H2 using two-term reduced spectra values from the Kaiserlautern group.

An accurate evaluation of C 6 dispersion coefficients for long-range interactions involving H, He, H 2 + and H 2 has been performed using the London formula in terms of ab initio pseudostate decomposition of the static dipole polarizabilities of the individual atoms and molecules.

The pseudostate decomposition of accurate Kolos-Wolniewicz static dipole polarizabilities for ground-state H 2 allows an extremely accurate evaluation of C 6 dispersion coefficients for (H 2 ) 2 .

We perform quantum chemical calculations on the singly and doubly charged species of the lowest unsubstituted oligodiacetylenes, in order to achieve information on the charged states originated in the photoexcitation of polydiacetylenes. On the basis of the optimized AM1 geometries of the radical ions and dications we obtain their low-energy vertical transitions in an INDO-SCI framework to ensure a proper treatment of electron correlation effects. We get the simulated absorption spectra of the charged oligomers by a convolution of the transition energies, and compare the linearly extrapolated polymer values with the photoinduced absorption results.