Analytical first derivatives of molecular surfaces with respect to nuclear coordinates

We present analytical expressions for the first derivatives of area and other geometrical quantities of polygonal tesserae defined on molecular surfaces. This is a necessary step in the calculation of free energy derivatives with respect to nuclear coordinates for molecular solutes, in the framework of the polarizable continuum method. An application to solute-solvent dispersion energy derivatives is presented. © 1996 by John Wiley & Sons, Inc.     

Chemical Composition and Evaluation of Insecticidal Activity of Calendula incana subsp. maritima and Laserpitium siler subsp. siculum Essential Oils against Stored Products Pests

The problems of the environment and human health related to the use of synthetic and broad-spectrum insecticides have increasingly motivated scientific research on different alternatives and among these, the use of green systems, such as essential oils, have been explored. Several species of the Apiaceae and Asteraceae families, aromatic herbs rich in secondary bioactive metabolites, are used in the industrial field for pharmaceutical, cosmetic, and food purposes. Different essential oils extracted from some species of these families have shown acute toxicity and attractive and/or repellent effects towards different insects. In our work, we investigated the toxic potential of Calendula incana subsp. maritima and Laserpitium siler subsp. siculum essential oils against four insect species, Sitophilus oryzae, Lasioderma serricorne, Necrobia rufipes, and Rhyzoperta dominica, which are common pests of stored products. The composition of both oils, extracted by hydrodistillation from the aerial parts of the two plants, was evaluated by GC×GC-MS. Calendula incana subsp. maritima essential oil was rich in oxygenated sesquiterpenoids, such as cubebol (35.39%), 4-epi-cubebol (22.99%), and cubenol (12.77%), while the Laserpitium siler subsp. siculum essential oil was composed mainly of monoterpene hydrocarbons, such as β-phellandrene (42.16%), limonene (23.87%), and β-terpinene (11.80%). The toxicity Petri dish bioassays indicated that C. maritima oil killed a mean of 65.50% of S. oryzae and 44.00% of R. dominica adults, indicating a higher biocidal activity in comparison with L. siculum oil, while toward the other species, no significant differences in mortality were recorded. Calendula maritima oil could be, then, considered a promising candidate for further tests as an alternative biocide toward S. oryzae and R. dominica. The possibility that the relatively high content of oxygenated sesquiterpenoids in C. maritima essential oil determines its higher biocidal activity is discussed.     

Pump−probe experiments at the TEMPO beamline using the low‐α operation mode of Synchrotron SOLEIL

The SOLEIL synchrotron radiation source is regularly operated in special filling modes dedicated to pump–probe experiments. Among others, the low‐α mode operation is characterized by shorter pulse duration and represents the natural bridge between 50 ps synchrotron pulses and femtosecond experiments. Here, the capabilities in low‐α mode of the experimental set‐ups developed at the TEMPO beamline to perform pump–probe experiments with soft X‐rays based on photoelectron or photon detection are presented. A 282 kHz repetition‐rate femtosecond laser is synchronized with the synchrotron radiation time structure to induce fast electronic and/or magnetic excitations. Detection is performed using a two‐dimensional space resolution plus time resolution detector based on microchannel plates equipped with a delay line. Results of time‐resolved photoelectron spectroscopy, circular dichroism and magnetic scattering experiments are reported, and their respective advantages and limitations in the framework of high‐time‐resolution pump–probe experiments compared and discussed.     

Properties of quantum Markovian master equations

In this paper we give an essentially self-contained account of some general structural properties of the dynamics of quantum open Markovian systems. We review some recent results regarding the problem of the classification of quantum Markovian master equations and the limiting conditions under which the dynamical evolution of a quantum open system obeys an exact semigroup law (weak coupling limit and singular coupling limit). We discuss a general form of quantum detailed balance and its relation to thermal relaxation and to microreversibility.     

The set union problem with dynamic weighted backtracking

We consider an extension of the set union problem, in which dynamic weighted backtracking over sequences of unions is permitted. We present a new data structure which can support each operation inO(logn) time in the worst case. We prove that this bound is tight for pointer based algorithms. Furthermore, we design a different data structure to achieve better amortized bounds. The space complexity of both our data structures isO(n). Motivations for studying this problem arise in logic programming memory management.Work partially supported by NSF Grant CCR-88-14977, by the ESPRIT II Basic Research Actions Program of the EC under contract No. 3075 (Project ALCOM), and by the Italian MURST Project Algoritmi e Strutture di Calcolo.Partially supported by an IBM Graduate Fellowship.     

2D Ising Model with Layers of Quenched Spins

The model considered is a d=2 disordered Ising system on a square lattice with nearest neighbor interaction. The disorder is induced by layers (rows) of spins, randomly located, which are frozen in an antiferromagnetic order. It is assumed that all the vertical couplings take the same positive value J _v, while all the horizontal couplings take the same positive value J _h. The model can be exactly solved and the free energy is given as a simple explicit expression. The zero-temperature entropy can be positive because of the frustration due to the competition between antiferromagnetic alignment induced by the quenched layers and ferromagnetic alignment due to the positive couplings. No phase transition is found at finite temperature if the layers of frozen spins are independently distributed, while for correlated disorder one finds a low-temperature phase with some glassy properties.     

On the locus of curves with automorphisms

Sunto Si descrivono le componenti del luogo delle curve con automorfismi non banali all'interno dello spazio dei moduli delle curve algebriche di genere maggiore o uguale a tre. Si descrivono poi le componenti del luogo singolare dello spazio dei moduli delle curve di genere maggiore o uguale a due.

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Durante questa ricerca l'autore ha usufruito di un finanziamento del Ministero della Pubblica Istruzione.

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An erratum to this article is available at .