Predicting C-H/π\pi interactions with nonlocal density functional theory

We examine the performance of a recently developed nonlocal density functional in predicting a model noncovalent interaction, the weak bond between an aromatic $\pi$ system and an aliphatic C-H group. The new functional is a significant improvement over traditional density functionals, providing results which compare favorably to high-level quantum-chemistry techniques but at considerably lower computational cost. Interaction energies in several model C-H/$\pi$ systems are in generally good agreement with coupled-cluster calculations, though equilibrium distances are consistently overpredicted when using the revPBE functional for exchange. The new functional correctly predicts changes in energy upon addition of halogen substituents.Comment: 5 pages, 4 figure

On the equilibrium of a charged massive particle in the field of a Reissner-Nordstr\"om black hole

The multiyear problem of a two-body system consisting of a Reissner-Nordstr\"om black hole and a charged massive particle at rest is here solved by an exact perturbative solution of the full Einstein-Maxwell system of equations. The expressions of the metric and of the electromagnetic field, including the effects of the electromagnetically induced gravitational perturbation and of the gravitationally induced electromagnetic perturbation, are presented in closed analytic formulas.Comment: 9 pages, els macro

Colliding Black Holes: The Close Limit

The problem of the mutual attraction and joining of two black holes is of importance as both a source of gravitational waves and as a testbed of numerical relativity. If the holes start out close enough that they are initially surrounded by a common horizon, the problem can be viewed as a perturbation of a single black hole. We take initial data due to Misner for close black holes, apply perturbation theory and evolve the data with the Zerilli equation. The computed gravitational radiation agrees with and extends the results of full numerical computations.Comment: 4 pages, Revtex, 3 postscript figures included, CGPG-94/2-

Understanding initial data for black hole collisions

Numerical relativity, applied to collisions of black holes, starts with initial data for black holes already in each other's strong field. The initial hypersurface data typically used for computation is based on mathematical simplifying prescriptions, such as conformal flatness of the 3-geometry and longitudinality of the extrinsic curvature. In the case of head on collisions of equal mass holes, there is evidence that such prescriptions work reasonably well, but it is not clear why, or whether this success is more generally valid. Here we study these questions by considering the ``particle limit'' for head on collisions of nonspinning holes. Einstein's equations are linearized in the mass of the small hole, and described by a single gauge invariant spacetime function psi, for each multipole. The resulting equations have been solved by numerical evolution for collisions starting from various initial separations, and the evolution is studied on a sequence of hypersurfaces. In particular, we extract hypersurface data, that is psi and its time derivative, on surfaces of constant background Schwarzschild time. These evolved data can then be compared with ``prescribed'' data, evolved data can be replaced by prescribed data on any hypersurface, and evolved further forward in time, a gauge invariant measure of deviation from conformal flatness can be evaluated, etc. The main findings of this study are: (i) For holes of unequal mass the use of prescribed data on late hypersurfaces is not successful. (ii) The failure is likely due to the inability of the prescribed data to represent the near field of the smaller hole. (iii) The discrepancy in the extrinsic curvature is more important than in the 3-geometry. (iv) The use of the more general conformally flat longitudinal data does not notably improve this picture.Comment: 20 pages, REVTEX, 26 PS figures include

Head-on collisions of black holes: the particle limit

We compute gravitational radiation waveforms, spectra and energies for a point particle of mass $m_0$ falling from rest at radius $r_0$ into a Schwarzschild hole of mass $M$. This radiation is found to lowest order in $(m_0/M)$ with the use of a Laplace transform. In contrast with numerical relativity results for head-on collisions of equal-mass holes, the radiated energy is found not to be a monotonically increasing function of initial separation; there is a local radiated-energy maximum at $r_0\approx4.5M$. The present results, along with results for infall from infinity, provide a complete catalog of waveforms and spectra for particle infall. We give a representative sample from that catalog and an interesting observation: Unlike the simple spectra for other head-on collisions (either of particle and hole, or of equal mass holes) the spectra for $\infty>r_0>\sim5M$ show a series of evenly spaced bumps. A simple explanation is given for this. Lastly, our energy vs. $r_0$ results are compared with approximation methods used elsewhere, for small and for large initial separation.Comment: 15 pages, REVTeX, 25 figure

Development of an olive phenological model in relation to air temperature

The effect of air temperature on olive phenological development has not been extensively studied. Indirectly related data are available, mostly from air pollen concentration measurements rather than direct observation of phenological stages. Data on phenological stages of olive collected in Sicily, by the Sicilian Agrometeorological Service (SIAS), in 10 locations characterized by different climatic conditions were used to develop and calibrate a phenological model for the most important developmental stages in olive. Phenological stages under study were: bud break, inflorescence emission, and full bloom A base-temperature linear model was developed by choosing a temperature threshold using as optimization criteria the Mean Bias Error (MBE) and the R2 of the relationship between observed vs. predicted phenological stage dates. A model with base temperature of 12\ub0C was found to be the best predictor for all initial phenological stages. A more detailed analysis within each single phase showed a decreasing performance compared to predictions performed on the whole period (January 1st to full bloom). Highest displacements of model predictions from observed values occurred starting from bloom, whereas bud-break predictions had the best fit, with lowest residuals. This difference in the predicting ability of the model in different phenological stages could be ascribed to the stronger limitations by low temperatures that can occur early in the season, as for bud-break stage

Black hole collisions from Brill-Lindquist initial data: predictions of perturbation theory

The Misner initial value solution for two momentarily stationary black holes has been the focus of much numerical study. We report here analytic results for an astrophysically similar initial solution, that of Brill and Lindquist (BL). Results are given from perturbation theory for initially close holes and are compared with available numerical results. A comparison is made of the radiation generated from the BL and the Misner initial values, and the physical meaning is discussed.Comment: 11 pages, revtex3.0, 5 figure

Induction of annexin-1 during TRAIL-induced apoptosis in thyroid carcinoma cells

We investigated the expression of annexin-1 (ANXA1) in thyroid carcinoma cell lines and in thyroid cancers with a different degree of differentiation. The highest level of ANXA1 expression examined by Western blotting was detected in the papillary carcinoma cells (NPA) and in the follicular cells (WRO). On the other hand, the most undifferentiated thyroid carcinoma cells (ARO and FRO) presented the lowest level of ANXA1 expression. In surgical tissue specimens from 32 patients with thyroid cancers, we found high immunoreactivity for ANXA1 in papillary (PTC) and follicular (FTC) thyroid cancers while in undifferentiated thyroid cancers (UTC) the expression of the protein was barely detectable. Control thyroid tissue resulted positive for ANXA1. In summary, 70% of UTC examined weakly expressed ANXA1, whereas 65% of PTC or FTC specimens tested showed high expression of the protein. Thus ANXA1 expression may correlate with the tumorigenesis suggesting that the protein may represent an effective differentiation marker in thyroid cancer

Fourth order indirect integration method for black hole perturbations: even modes

On the basis of a recently proposed strategy of finite element integration in time domain for partial differential equations with a singular source term, we present a fourth order algorithm for non-rotating black hole perturbations in the Regge-Wheeler gauge. Herein, we address even perturbations induced by a particle plunging in. The forward time value at the upper node of the $(r^*,t)$ grid cell is obtained by an algebraic sum of i) the preceding node values of the same cell, ii) analytic expressions, related to the jump conditions on the wave function and its derivatives, iii) the values of the wave function at adjacent cells. In this approach, the numerical integration does not deal with the source and potential terms directly, for cells crossed by the particle world line. This scheme has also been applied to circular and eccentric orbits and it will be object of a forthcoming publication.Comment: This series of papers deals with EMRI for LISA. With the respect to the v1 version, the algorithm has been improved; convergence tests and references have been added; v2 is composed by 23 pages, and 6 figures. Paper accepted by Class. Quantum Gravity for the special issue on Theory Meets Data Analysis at Comparable and Extreme Mass Ratios (Capra and NRDA) at Perimeier Institute in June 201

Waveform propagation in black hole spacetimes: evaluating the quality of numerical solutions

We compute the propagation and scattering of linear gravitational waves off a Schwarzschild black hole using a numerical code which solves a generalization of the Zerilli equation to a three dimensional cartesian coordinate system. Since the solution to this problem is well understood it represents a very good testbed for evaluating our ability to perform three dimensional computations of gravitational waves in spacetimes in which a black hole event horizon is present.Comment: 13 pages, RevTeX, to appear in Phys. Rev.