Published in Physical chemistry chemical physics : PCCP
Semiconductor nanoparticle based porous 3D assemblies are interesting materials for various applications in the fields of photovoltaics, catalysis, or optical sensing. For use as photoelectrodes in photoelectrochemical sensors they need to be characterised by a high porosity, a good photostability, and a high charge carrier mobility. Our work repor...
Published in Physical Chemistry Chemical Physics
We simulated irreversible aggregation of non-interacting particles and of particles interacting via repulsive and attractive potentials explicitly implementing the rotational diffusion of aggregating clusters. Our study confirms that the attraction between particles influences neither the aggregation mechanism nor the structure of the aggregates, w...
Published in Physical Chemistry Chemical Physics
The binding mechanism of the protonated open form of three spiropyran derivatives into a 12-mer (poly-dAT)2 has been unveiled by means of computational methods. It is found that the electrostatic term in the probe:DNA binding energy, modulates the binding mode, providing new guidelines for the design of spiropyran photoswitches with specific bindin...
Published in Physical Chemistry Chemical Physics
The surface energy based solubility parameters theory was applied to model the degree of polystyrene-functionalisation of MWCNTs in six different organic solvents. The experimental characterization of the polymer-functionalized MWCNTs is consistent with the predictions of this model providing a breakthrough towards the rational design of functional...
Published in Physical Chemistry Chemical Physics
Metal-free H2 activations are unusual but interesting for catalytic transformations, particularly in parahydrogen-based nuclear spin hyperpolarization techniques. We demonstrate that metal-free singlet phosphorus biradicaloid, [P(μ-NTer)]2, provides pronounced 1H and 31P hyperpolarization while activating the parahydrogen molecules. A brief analysi...
Published in Physical Chemistry Chemical Physics
To study the formation and characterize the structure of mixed complexes of oppositely charged block copolymers and surfactants are of great significance for practical applications, e.g., in drug carrier formulations that are based on electrostatically assisted assembly. In this context, biocompatible block copolymers and biosurfactants (like bile ...
Published in Physical Chemistry Chemical Physics
Long-range interparticle interactions are revealed in extremely dilute thermal atomic ensembles using highly sensitive nonlinear femtosecond spectroscopy. Delocalized excitons are detected in the atomic systems at particle densities where the mean interatomic distance (>10 μm) is much greater than the laser wavelength and multi-particle coherences ...
Published in Physical Chemistry Chemical Physics
Published in Physical Chemistry Chemical Physics
10 Reaction with ozone is a major atmospheric sink for α-phellandrene, a 11 monoterpene found in both the indoor and outdoor environments, however 12 experimental literature concerning the reaction is scarce. In this study, high-level 13 G4(MP2) quantum chemical calculations are used to theoretically characterise 14 the reaction of ozone with both ...
Published in Physical Chemistry Chemical Physics
Below a critical particle size, some pressurized compounds (e.g. TiO2, Y2O3, PbTe) undergo a crystal-to-amorphous transformation instead of a polymorphic transition. This effect reflects the greater propensity of nanomaterials for amorphization. In this work, a panorama of thermodynamic interpretations is given: first, a descriptive analysis based ...
