Themed collection Celebrating the centenary of the Italian Chemical Society

Laser techniques for synthesis and size manipulation of noble metal nanoparticles are versatile, sustainable and allow one step particles functionalization.

We illustrate the advantages of the crossed molecular beam scattering for investigating the dynamics of gas-phase multichannel radical–molecule and radical–radical reactions.

Molecular beam scattering data have been used to probe the reliability of a recently proposed interaction potential function.

The S(¹D) + C₂H₄ reaction has been investigated by the CRESU and crossed beam techniques: formation of HCS, CH₂CS and CH₂CHS products was observed.

In situ ATR-FTIR difference spectroscopy: a promising technique for screening analyte detectability by active layers and exploring the interaction mechanism

DFT calculations support the use of hydrotris(1,2,4-triazolyl)borate instead of hydrotris(pyrazolyl)borate in studies of the catalytic activity of metals in biological systems.

A TDDFT investigation for non-planar phthalocyanine derivatives as potential photosensitizers in photodynamic therapy.

A seeded-growth approach has been developed to synthesize topologically controlled semiconductor/magnetic heterostructures made of iron-oxide-functionalized brookite TiO₂ nanorods.

Thin films made of colloidal TiO₂ nanorods convert from a highly hydrophobic to a highly hydrophilic state under UV. The original wetting condition can be quickly recovered upon vacuum application.

For the first time, in-situ transformations in ultrathin oxide films were followed by means of a combination of μ-LEED and LEEM.

SEM, TEM, ISEC and ESR characterization of EnCat materials in the dry and swollen state is presented.

Interactions with CsPFO/water micelles, molecular structure and orientation of several solutes by means of ¹H, ¹⁹F, ¹³C and ²H LX-NMR.

Terpyridine-functionalized perylene bisimide chromophores act as building blocks for stepwise fabrication of self-assembled multilayers of iron complexes on gold.

The title processes have been investigated to establish the availability of atomic hydrogen for catalytic reactions on an isolated and supported palladium cluster.

TFE (green circles) affects BSA (blue circles) conformation, through the preferential hydration of protein surface, thus triggering the prevalence of hydrophobic attractive forces over repulsive forces (red forces).

A cobalt(II) porphyrin is dispersed inside a porous polystyrene support avoiding any axial interactions; reactivity towards gaseous NO is investigated by combined FTIR, Raman, UV-Vis and EPR spectroscopies.

Semiclassical initial value representation method uses first-principles classical trajectories to reproduce quantum features of the carbon dioxide vibrational power spectrum.

Improved convergence in Cl calculations of singlet–triplet energy gaps.

Competition between intra- and inter-molecular interactions at the ninth-coordination site of Gd ion, defines a low-relaxivity (C₁, most stable) and a high-relaxivity (C₂) conformation.

Nanocrystalline N-doped TiO₂ samples, prepared by using TiCl₄ or TiOSO₄ as precursors, were tested under UV and visible light for 4-nitrophenol photodegradation in aqueous suspensions.

The genetic algorithm is shown to very efficiently provide the most stable structures of H₂ clusters doped by alkali metal cations: shown here is the Li⁺(H₂)₁₇ cluster.

Molecular dynamics simulations combined with experimental information is a suitable tool to fit model parameters.

Ab initio calculations of OH-stretching overtone spectra of (1S)-(+)-endo-borneol permits identification of different conformers.

This work demonstrates the power of high level computations in assigning complex vibration spectra with very good accuracy.

Vibrational analysis of arsenicin A, the first polyarsenical isolated from Nature, is a very useful tool in its structure elucidation.

Did interstellar silica dust carrying entrapped amino acids seed the primordial Earth by micrometeoritic bombardment?

A nanoporous polystyrene acts to disperse chromocene molecules, allowing vibrational characterization, interaction with simple molecules and determination of reaction enthalpies. This innovative approach allows direct comparison with ab initio calculations.

An ordered array of picoholes can act as effective trapping and nucleation centers for the growth of Au size-selected nanoparticles.

By increasing the temperature, bilayers formed by lipooligosaccharides undergo a structural transition becoming water-permeable.

Efficient energy transfer takes place between porphyrins connected at the unusual β position.

N + N₂ thermal rate coefficients calculated using a full-dimensional time-independent quantum method on the L4 and WSHDSP potential energy surfaces.

Dielectric relaxations associated with counterion polarization in typical polyion lengths have been measured for four different polyelectrolyte solutions.

The response of the tetrapyrrole chromophore of phytochrome to light absorption is explored using quantum chemical methods, with the aim to establish the preferred site of Z→E photoisomerization in the absence of chromophore–protein interactions.

TDDFT cluster model is employed for the simulation of NEXAFS spectra of adsorbed systems.

The chelating ability of copper ions by various forms of plicatin B has been studied with DFT in vacuo and in aqueous solution (PCM). Caged forms of plicatin B show a strong ability of sequestering transition metal ions.

Calcination in air followed by treatment under H₂/He at high temperatures is required for the catalysts to be active in spite of Au particles size of about 6.5 nm.

In the frame of an ab initio periodic local-correlation approach, the effect of computational parameters on the MP2 description of crystalline Ne is carefully analysed. Basis set choice and BSSE estimate are the most critical issues.

EPR spectra of a novel [70]fulleropyrrolidine reveal strongly electron spin polarized ground and excited states and allow two (out of a possible four) isomeric monoadducts to be characterized.

A multifrequency EPR and ENDOR approach, combined with DFT/PCM calculations, was used to fully characterize radicals formed in laccase-mediator systems.

Toward spectroscopic accuracy for organic free radicals: the F₂CN and F₂BO case. Molecular structure, vibrational spectrum and magnetic properties.