Themed collection Celebrating the centenary of the Italian Chemical Society
Laser ablation synthesis in solution and size manipulation of noble metal nanoparticles
Laser techniques for synthesis and size manipulation of noble metal nanoparticles are versatile, sustainable and allow one step particles functionalization.
Probing the dynamics of polyatomic multichannel elementary reactions by crossed molecular beam experiments with soft electron-ionization mass spectrometric detection
We illustrate the advantages of the crossed molecular beam scattering for investigating the dynamics of gas-phase multichannel radical–molecule and radical–radical reactions.
Beyond the Lennard-Jones model: a simple and accurate potential function probed by high resolution
scattering data useful for molecular dynamics simulations
Molecular beam scattering data have been used to probe the reliability of a recently proposed interaction potential function.
Observation of organosulfur products (thiovinoxy,
thioketene and thioformyl) in crossed-beam experiments and low temperature rate coefficients for the reaction S(1D) + C2H4
The S(1D) + C2H4 reaction has been investigated by the CRESU and crossed beam techniques: formation of HCS, CH2CS and CH2CHS products was observed.
Phenol chemisorption onto phthalocyanine thin layers probed by ATR-FTIR difference spectroscopy
In situ ATR-FTIR difference spectroscopy: a promising technique for screening analyte detectability by active layers and exploring the interaction mechanism
Carbonyl copper(I) complexes with hydrotris(1,2,4-triazolyl)borate, hydrotris(pyrazolyl)borate, and
tris(pyrazolyl)methane ligands: a DFT study
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.
phthalocyanines and their substituted α-para-(methoxy)phenyl derivatives act as photosensitizers in photodynamic therapy? A TD-DFT study
A TDDFT investigation for non-planar phthalocyanine derivatives as potential photosensitizers in photodynamic therapy.
Colloidal semiconductor/magnetic heterostructures based on iron-
oxide-functionalized brookite TiO2 nanorods
A seeded-growth approach has been developed to synthesize topologically controlled semiconductor/magnetic heterostructures made of iron-oxide-functionalized brookite TiO2 nanorods.
Wettability conversion of colloidal TiO2
nanocrystal thin films with UV-switchable hydrophilicity
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.
LEEM/μ-LEED investigation of phase transformations in TiOx/Pt(111) ultrathin films
For the first time, in-situ transformations in ultrathin oxide films were followed by means of a combination of μ-LEED and LEEM.
Cross-linked polyvinyl polymersversus polyureas as designed supports for catalytically active M0 nanoclusters
SEM, TEM, ISEC and ESR characterization of EnCat materials in the dry and swollen state is presented.
Structure and orientation of small molecules dissolved in the liquid crystalline phases of CsPFO/water system by multinuclear NMR
Interactions with CsPFO/water micelles, molecular structure and orientation of several solutes by means of 1H, 19F, 13C and 2H LX-NMR.
Supramolecular self-assembled multilayers of
terpyridine-functionalized perylene bisimide metal complexes
Terpyridine-functionalized perylene bisimide chromophores act as building blocks for stepwise fabrication of self-assembled multilayers of iron complexes on gold.
DFT studies on catalytic properties of isolated and
carbon nanotube supported Pd9 cluster–I: adsorption, fragmentation and diffusion of hydrogen
The title processes have been investigated to establish the availability of atomic hydrogen for catalytic reactions on an isolated and supported palladium cluster.
Protein stability modulated by a conformational effector: effects of trifluoroethanol on bovine serum albumin
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).
Spectroscopic investigation of the encapsulation and the reactivity towards NO of a Co(II)-porphyrin inside a cross-linked polymeric
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.
First-principles semiclassical initial value representation molecular dynamics
Semiclassical initial value representation method uses first-principles classical trajectories to reproduce quantum features of the carbon dioxide vibrational power spectrum.
Modified virtual orbitals for CI calculations of energy splitting in organic diradicals
Improved convergence in Cl calculations of singlet–triplet energy gaps.
Conformational behaviour determines the low-relaxivity state of a conditional MRI contrast agent
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.
Preparation of N-doped TiO2: characterization and photocatalytic performance under UV and visible light
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.
Structuring molecular hydrogen around ionic dopants: Li+
cations in small pH2 clusters
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.
A molecular model for H2 interactions in aliphatic and aromatic
Molecular dynamics simulations combined with experimental information is a suitable tool to fit model parameters.
Experimental and ab-initio calculated vcd
spectra of the first OH-stretching overtone of (1R)-(−) and (1S)-(+)-endo-BORNEOL
Ab initio calculations of OH-stretching overtone spectra of (1S)-(+)-endo-borneol permits identification of different conformers.
The anharmonic force field of 1,3-cyclopentadienes
This work demonstrates the power of high level computations in assigning complex vibration spectra with very good accuracy.
Vibrational analysis as a powerful tool in structure elucidation of polyarsenicals: a DFT-based investigation of
Vibrational analysis of arsenicin A, the first polyarsenical isolated from Nature, is a very useful tool in its structure elucidation.
The role of defective
silica surfaces in exogenous delivery of prebiotic compounds: clues from first principles calculations
Did interstellar silica dust carrying entrapped amino acids seed the primordial Earth by micrometeoritic bombardment?
Chromocene in porous polystyrene: an example of organometallic chemistry in confined spaces
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.
nanoparticles on a templating TiOx/Pt(111) ultrathin polar film: a photoemission and photoelectron diffraction study
An ordered array of picoholes can act as effective trapping and nucleation centers for the growth of Au size-selected nanoparticles.
Mesoscopic and microstructural characterization of liposomes formed by the
lipooligosaccharide from Salmonella minnesota strain 595 (Re mutant)
By increasing the temperature, bilayers formed by lipooligosaccharides undergo a structural transition becoming water-permeable.
Energy transfer processes in electronically coupled porphyrin hetero-dyads connected at the β position
Efficient energy transfer takes place between porphyrins connected at the unusual β position.
A comparison of the quantum state-specific efficiency of N + N2 reaction computed on different potential energy surfaces
N + N2 thermal rate coefficients calculated using a full-dimensional time-independent quantum method on the L4 and WSHDSP potential energy surfaces.
Dielectric properties of differently flexible polyions: a scaling approach
Dielectric relaxations associated with counterion polarization in typical polyion lengths have been measured for four different polyelectrolyte solutions.
On the primary event of phytochrome: quantum chemical comparison of photoreactions at C4, C10 and C15
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.
NEXAFS spectra of model systems for SO2 on TiO2 (110): a TDDFT simulation
TDDFT cluster model is employed for the simulation of NEXAFS spectra of adsorbed systems.
Plicatin B conformational landscape and affinity to
copper (I and II) metal cations. A DFT study
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.
Modifications induced by pretreatments on Au/SBA-15 and their influence on the catalytic activity for low temperature CO oxidation
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.
Periodic local-MP2 computational study of crystalline neon
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.
Time-resolved EPR investigation of fulleropyrrolidine nitroxide isomers
EPR spectra of a novel fulleropyrrolidine reveal strongly electron spin polarized ground and excited states and allow two (out of a possible four) isomeric monoadducts to be characterized.
Characterization of radical intermediates in laccase-mediator systems. A multifrequency
EPR, ENDOR and DFT/PCM investigation
A multifrequency EPR and ENDOR approach, combined with DFT/PCM calculations, was used to fully characterize radicals formed in laccase-mediator systems.
Assessment of a computational strategy approaching spectroscopic accuracy for structure, magnetic properties and vibrational frequencies of organic free radicals: the F2CN and F2BO case
Toward spectroscopic accuracy for organic free radicals: the F2CN and F2BO case. Molecular structure, vibrational spectrum and magnetic properties.
About this collection
To celebrate 100 years of the SocietÃ Chimica Italiana PCCP has published a special celebratory issue to highlight the recent work of Italian physical chemists.SocietÃ Chimica Italiana is one of PCCP's 16 Owner Societies. PCCP Owner Societies receive a royalty every time the journal publishes an article by a researcher based in the Owner Society's country.The issue was specially produced for the XXIII National Meeting of the SocietÃ Chimica Italiana (SCI) which is being held in Sorrento from the 5th to 10th July 2009. Philip Earis, Editor of PCCP, will also be attending the meeting.This special celebratory issue was prepared in collaboration with two of PCCP's Editorial Board members; Piergiorgio Casavecchia and Vincenzo Barone, who is also the President of the Physical Chemistry Division of SCI. The volume contains a collection of 40 articles, including three Perspectives, all of which have been published in regular issues of PCCP over the past year.