The Einstein-Yang-Mills equations

The interaction between gravitational and gauge fields is considered. A new characterization of the Einstein-Yang-Mills equations is given. In particular, necessary and sufficient conditions which ensure the decomposition of the total Lagrangian density are established. The emphasis is on the general covariance requirements of the basic geometrical objects involved. This leads, among other things, to a better understanding of the role played by the Bianchi identity.     

Remarks on bifurcation for elliptic operators with odd nonlinearity

On estimating the eigenvalues for a class of semilinear elliptic operators, we obtain bifurcation and comparison results concerning the eigenvalues of some related linear problem.     

Adapted numerical modelling of the Belousov–Zhabotinsky reaction

Adapted numerical schemes for the integration of differential equations generating periodic wavefronts have reported benefits in terms of accuracy and stability. This work is focused on differential equations modelling chemical phenomena which are characterized by an oscillatory dynamics. The adaptation is carried out through the exponential fitting technique, which is specially suitable to follow the apriori known qualitative behavior of the solution. In particular, we have merged this strategy with the information coming from existing theoretical studies and especially the observation of time series. Numerical tests will be provided to show the effectiveness of this problem-oriented approach.     

Amyloid Polymorphism in the Protein Folding and Aggregation Energy Landscape

Protein folding involves a large number of steps and conformations in which the folding protein samples different thermodynamic states characterized by local minima. Kinetically trapped on‐ or off‐pathway intermediates are metastable folding intermediates towards the lowest absolute energy minima, which have been postulated to be the natively folded state where intramolecular interactions dominate, and the amyloid state where intermolecular interactions dominate. However, this view largely neglects the rich polymorphism found within amyloid species. We review the protein folding energy landscape in view of recent findings identifying specific transition routes among different amyloid polymorphs. Observed transitions such as twisted ribbon→crystal or helical ribbon→nanotube, and forbidden transitions such helical ribbon?crystal, are discussed and positioned within the protein folding and aggregation energy landscape. Finally, amyloid crystals are identified as the ground state of the protein folding and aggregation energy landscape.     

The Nemitskii Operator in Holder Spaces: Some Necessary and Sufficient Conditions

The Nemitskii operator in the Hölder spaces C^0, () with an open bounded subset of Rⁿ, is studied; necessary and sufficientconditions are given for boundedness, uniform continuity, anduniformly continuous differentiability on bounded sets.     

A New Water Soluble Calixarene: 5,11,17,23-tetrasulphonato-25,27-di(hydroxycarbonylmethoxy)-26, 28-dihydroxycalix[4]arene. A Thermodynamic and Spectroscopic Investigation of Its Proton and Copper(II) Complexes

A new water soluble receptor 5,11,17,23-tetrasulphonato-25,27-di(hydroxycarbonylmethoxy)-26,28-dihydroxycalix[4]arene was synthesized andcharacterized and its proton and copper(II) complexes were studied andcompared with the analogous species of the fully carboxylated ligand5,11,17,23-tetrasulphonato-25,26,27,28-tetrakis(hydroxycarbonylmethoxy)calix[4]arene. H° and S° values are crucial for understanding thepeculiar acid-base properties of the ligand. EPR spectra together with theUV-VIS spectral data reveal the coordination stereochemistry of thecopper(II) species.     

Gibb's variational principles for the equilibrium of continuous systems with an interface

A mathematical formulation of the Gibbs variational principle is supplied for the equilibrium of a system of to fluids with an interface adsorbing or not and permeable or not. These properties of the interface are represented by suitable constraints for the admissible variations.

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Sunto Viene fornita una rigorosa formulazione del principio variazionale di Gibbs per l'equilibrio di un sistema di due fluidi con un'interfaccia assorbente o non ed impermeabile o non. Dette proprietà dell'interfaccia sono tradotte da opportuni vincoli per le variazioni ammissibili.

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Work partially supported by G.N.F.M. of the Italian C.N.R.     

Where are embarrassingly parallel problems? The atom-diatom quasiclassical reactivity

Summary The apparently embarrassingly parallel problem of calculating a batch of quasiclassical trajectories to evaluate cross sections or rate constants has been analyzed. The study shows that only an accurate evaluation of the performance parameters and a consequent appropriate restructuring of the computer code allows the achievement of high speedup and efficiency especially when large calculations are implemented on massively parallel systems.     

Electron transfer rates and Franck–Condon factors: an application to the early electron transfer steps in photosynthetic reaction centers

Mechanistic aspects of some of the early electron transfer steps occurring in photosynthetic reaction centers are discussed. Starting from the normal modes of the redox cofactors involved in the electron transfer processes, we show how a series of quantities which regulate electron transfer rates, such as (i) the electron transfer active modes, (ii) the intramolecular reorganization energy, and (iii) the mutual couplings between the vibronic states of the donor and the acceptor, can be obtained and used to draw qualitative conclusions on ET rates.