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Themed collection Celebrating the centenary of the Italian Chemical Society

40 items
Perspective

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.

Graphical abstract: Laser ablation synthesis in solution and size manipulation of noble metal nanoparticles
Perspective

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.

Graphical abstract: Probing the dynamics of polyatomic multichannel elementary reactions by crossed molecular beam experiments with soft electron-ionization mass spectrometric detection
Perspective

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.

Graphical abstract: Beyond the Lennard-Jones model: a simple and accurate potential function probed by high resolution scattering data useful for molecular dynamics simulations
Communication

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.

Graphical abstract: Observation of organosulfur products (thiovinoxy, thioketene and thioformyl) in crossed-beam experiments and low temperature rate coefficients for the reaction S(1D) + C2H4
Communication

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

Graphical abstract: Phenol chemisorption onto phthalocyanine thin layers probed by ATR-FTIR difference spectroscopy
Communication

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.

Graphical abstract: Carbonyl copper(i) complexes with hydrotris(1,2,4-triazolyl)borate, hydrotris(pyrazolyl)borate, and tris(pyrazolyl)methane ligands: a DFT study
Paper

Can 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.

Graphical abstract: Can phthalocyanines and their substituted α-para-(methoxy)phenyl derivatives act as photosensitizers in photodynamic therapy? A TD-DFT study
From the themed collection: Time-dependent density-functional theory
Paper

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.

Graphical abstract: Colloidal semiconductor/magnetic heterostructures based on iron-oxide-functionalized brookite TiO2 nanorods
Paper

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.

Graphical abstract: Wettability conversion of colloidal TiO2 nanocrystal thin films with UV-switchable hydrophilicity
Paper

A 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.

Graphical abstract: A LEEM/μ-LEED investigation of phase transformations in TiOx/Pt(111) ultrathin films
Paper

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.

Graphical abstract: Cross-linked polyvinyl polymersversus polyureas as designed supports for catalytically active M0 nanoclusters Part III. Nanometer scale structure of the cross-linked polyurea support EnCat 30 and of the PdII/EnCat 30 and Pd0/EnCat 30NP catalysts
Paper

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.

Graphical abstract: Structure and orientation of small molecules dissolved in the liquid crystalline phases of CsPFO/water system by multinuclear NMR
Paper

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.

Graphical abstract: Supramolecular self-assembled multilayers of terpyridine-functionalized perylene bisimide metal complexes
Paper

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.

Graphical abstract: DFT studies on catalytic properties of isolated and carbon nanotube supported Pd9 cluster–I: adsorption, fragmentation and diffusion of hydrogen
Paper

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).

Graphical abstract: Protein stability modulated by a conformational effector: effects of trifluoroethanol on bovine serum albumin
Paper

Spectroscopic investigation of the encapsulation and the reactivity towards NO of a Co(II)-porphyrin inside a cross-linked polymeric matrix

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.

Graphical abstract: Spectroscopic investigation of the encapsulation and the reactivity towards NO of a Co(ii)-porphyrin inside a cross-linked polymeric matrix
Paper

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.

Graphical abstract: First-principles semiclassical initial value representation molecular dynamics
Paper

Modified virtual orbitals for CI calculations of energy splitting in organic diradicals

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

Graphical abstract: Modified virtual orbitals for CI calculations of energy splitting in organic diradicals
Paper

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.

Graphical abstract: Conformational behaviour determines the low-relaxivity state of a conditional MRI contrast agent
Paper

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.

Graphical abstract: Preparation of N-doped TiO2: characterization and photocatalytic performance under UV and visible light
Paper

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.

Graphical abstract: Structuring molecular hydrogen around ionic dopants: Li+ cations in small pH2 clusters
Paper

A molecular model for H2 interactions in aliphatic and aromatic hydrocarbons

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

Graphical abstract: A molecular model for H2 interactions in aliphatic and aromatic hydrocarbons
Paper

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.

Graphical abstract: Experimental and ab-initio calculated vcd spectra of the first OH-stretching overtone of (1R)-(−) and (1S)-(+)-endo-BORNEOL
Paper

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.

Graphical abstract: The anharmonic force field of 1,3-cyclopentadienes
Paper

Vibrational analysis as a powerful tool in structure elucidation of polyarsenicals: a DFT-based investigation of arsenicin A

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

Graphical abstract: Vibrational analysis as a powerful tool in structure elucidation of polyarsenicals: a DFT-based investigation of arsenicin A
Paper

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?

Graphical abstract: The role of defective silica surfaces in exogenous delivery of prebiotic compounds: clues from first principles calculations
Paper

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.

Graphical abstract: Chromocene in porous polystyrene: an example of organometallic chemistry in confined spaces
Paper

Au 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.

Graphical abstract: Au nanoparticles on a templating TiOx/Pt(111) ultrathin polar film: a photoemission and photoelectron diffraction study
Paper

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.

Graphical abstract: Mesoscopic and microstructural characterization of liposomes formed by the lipooligosaccharide from Salmonella minnesota strain 595 (Re mutant)
Paper

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.

Graphical abstract: Energy transfer processes in electronically coupled porphyrin hetero-dyads connected at the β position
Paper

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.

Graphical abstract: A comparison of the quantum state-specific efficiency of N + N2 reaction computed on different potential energy surfaces
Paper

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.

Graphical abstract: Dielectric properties of differently flexible polyions: a scaling approach
Paper

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 ZE photoisomerization in the absence of chromophore–protein interactions.

Graphical abstract: On the primary event of phytochrome: quantum chemical comparison of photoreactions at C4, C10 and C15
Paper

S K-edge 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.

Graphical abstract: S K-edge NEXAFS spectra of model systems for SO2 on TiO2 (110): a TDDFT simulation
Paper

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.

Graphical abstract: Plicatin B conformational landscape and affinity to copper (I and II) metal cations. A DFT study
Paper

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.

Graphical abstract: Modifications induced by pretreatments on Au/SBA-15 and their influence on the catalytic activity for low temperature CO oxidation
Paper

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.

Graphical abstract: Periodic local-MP2 computational study of crystalline neon
Paper

Time-resolved EPR investigation of [70]fulleropyrrolidine nitroxide isomers

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.

Graphical abstract: Time-resolved EPR investigation of [70]fulleropyrrolidine nitroxide isomers
Paper

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.

Graphical abstract: Characterization of radical intermediates in laccase-mediator systems. A multifrequency EPR, ENDOR and DFT/PCM investigation
Paper

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.

Graphical abstract: Assessment of a computational strategy approaching spectroscopic accuracy for structure, magnetic properties and vibrational frequencies of organic free radicals: the F2CN and F2BO case
40 items

About this collection

To celebrate 100 years of the Società Chimica Italiana PCCP has published a special celebratory issue to highlight the recent work of Italian physical chemists.Società 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 Società 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.

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