The Mössbauer spectrum of synthetic hureaulite: Fe5 2+(H2O)4(PO4H)2(PO4)2

The crystal structure of synthetic ferrous hureaulite, Fe₅ ²⁺ (H₂O)₄(PO₄H)₂(PO₄)₂, was refined from single-crystal X-ray data. It is monoclinic, space group C2/c, with a=17.487(4), b=9.017(2), c=9.338(2) Å, β=96.27(3)°, V=1463.6(6) Å³, Z=4 and D _calc=3.327 g/cm³. This end member of the hureaulite series was crystallized under distinctly acidic conditions, by a method that gives perfect crystals, large enough for X-ray single crystal studies. The main feature of the hureaulite structure is that it has an equal number of normal (PO₄)³⁺ and acid (PO₄H)²⁺ tetradentate groups. These are centered on Fe²⁺ atoms and share corners with edge-linked octahedra, forming pentamer units. The five Fe²⁺ atoms are distributed on three distinct sites in these units. This can be directly observed in the Mössbauer spectrum at 295 K, which contains three doublets whose relative intensities correspond to the 1:2:2 distributions of crystallographic sites.     

Olive milling wastewater as a medium for growth of fourPleurotus species

Four species of Pleurotus were adapted to grow on olive milling wastewater, and in certain conditions produced high yield of fruit bodies. Some biochemical transformations were observed in the olive milling wastewater owing to the growth of Pleurotus. In particular, the fungi actively excreted large amounts of laccase in the medium, and at the same time the concentration of phenolics and other toxic compounds significantly decreased, as revealed by HPLC analysis and toxicity tests on standard cultures of human cell lines.     

On the Conclusive Tests of Local Realism and Pseudoscalar Mesons

Many beautiful experiments have been addressed to test standard quantum mechanics against local realistic models. Even if a strong evidence favouring standard quantum mechanics is emerged, a conclusive experiment is still lacking, because of low detection efficiencies. Recently, experiments based on pseudoscalar mesons have been proposed as a way for obtaining a conclusive experiment. In this paper, we investigate if this result can effectively be obtained. Our conclusions, based on a careful analysis of the proposed set ups, are that this will not be possible due to intrinsic limitations of these kind of experiments.     

On a class of second order Fuchsian hyperbolic equations

Summary We study a class of second order Fuchsian hyperbolic operators. The well-posedness of the Cauchy problem in a space of regular distributions is proved, together with results on the propagation of singularities of the solution. Moreover we give a representation formula for the distribution solutions of the homogeneous equation.     

Significato proiettivo di alcuni tipi di equazioni differenziali del secondo ordine

Sunto. Ogni elemento di 2^o ordine di curva di una superficie (ad asintotiche distinte e non rettilinee) determina duequadriche asintotiche osculatrici. Gli elementi di 2^o ordine tali che queste quadriche abbiano, in ogni punto della superficie, un contatto assegnato con una retta, conica o cubica sghemba associata al punto appartengono alle curve integrali di equazioni differenziali del tipov″P _i (v′)=P _i+3(v′) (i=1, 2) oveP _k (v′) è un polinomio di gradok inv′=dv/du a coefficienti funzioni diu ev. Determinazione della configurazione geometrica a partire dall'equazione.     

Trajectory surface hopping within linear response time-dependent density-functional theory

A fewest switches trajectory surface hopping algorithm based on linear response time-dependent density-functional theory is developed and implemented into the plane wave ab initio molecular dynamics package CPMD. A scheme to calculate nonadiabatic couplings using a multi determinantal approximation of the excited state wave function is introduced. The method is applied to the study of the photorelaxation of protonated formaldimine, a minimal model of the rhodopsin chromophore retinal. A good agreement of the structural and dynamic behavior is found with respect to state averaged multiconfiguration self consistent field based trajectory surface hopping.     

Effect of the π Bridge and Acceptor on Intramolecular Charge Transfer in Push–Pull Cationic Chromophores: An Ultrafast Spectroscopic and TD‐DFT Computational Study

Three (donor–π–acceptor)⁺ systems with a methyl pyridinium or quinolinium as the electron‐deficient group, a dimethyl amino as the electron‐donor group, and an ethylene or butadiene group as the spacer have been investigated in a joint spectroscopic and TD‐DFT computational study. A negative solvatochromism has been revealed in the absorption spectra, which implies a solution color change, and interpreted by considering the variation in the permanent dipole moment modulus and orientation upon photoexcitation. The fluorescence efficiency decreases upon increasing solvent polarity, in agreement with the excited‐state optimized geometries (planar in low‐polarity media and twisted in high‐polarity media). Femtosecond transient absorption has revealed the occurrence of a fast photoinduced intramolecular charge transfer (ICT) and the molecular factors that determine an efficient ICT. Considering the crucial role of the ICT in tuning the nonlinear optical (NLO) properties, these compounds can be considered promising NLO materials.