Photoionization of endohedral atoms: Molecular and interchannel-coupling effects

Calculations of the photoionization cross section of the 2p and 3s subshells of free Ar and Ar@C-60 as examples have been performed using the molecular structure of the confined system and time-dependent density functional theory for the dynamical quantities. The results for Ar 2p in the combined system exhibit significant confinement resonances with the lower-energy ones being quite sharp, in contrast to the results of jellium-model calculations. In addition, calculations done with and without interchannel coupling between the photoionization channels of the 2p subshell of the Ar atom and the 1s subshell of the C-60 shell show that, in this case, the coupling is of negligible importance, even though the C 1s cross section is more than an order of magnitude larger than that of Ar 2p in the 300 eV range. The Ar 3s, which is not hybridized, also exhibits confinement resonances, but is very strongly affected by interchannel coupling with photoionization channels from the C-60 shell. The phenomenology of both 2p and 3s subshells is explained in terms of the interchannel-coupling matrix elements. These results should be applicable to inner-shell ionization of essentially any endohedral fullerene system

Accurate Description of Photoionization Dynamical Parameters

Calculation of dynamical parameters for photoionization requires an accurate description of the initial and final states of the system, as well as of the outgoing electron. We show that using a linear combination of atomic orbitals B-spline density functional theory (DFT) method to describe the outgoing electron, in combination with correlated equation of motion coupled cluster singles and double Dyson orbitals, gives good agreement with experiment and outperforms other simpler approaches, like plane and Coulomb waves, used to describe the photoelectron. Results are presented for cross-sections, angular distributions, and dichroic parameters in chiral molecules, as well as for photoionization from excited states. We also present a comparison with the results obtained using Hartree-Fock and DFT molecular orbitals selected according to Koopmans' theorem for the bound states

Studies of the limit order book around large price changes

We study the dynamics of the limit order book of liquid stocks after experiencing large intra-day price changes. In the data we find large variations in several microscopical measures, e.g., the volatility the bid-ask spread, the bid-ask imbalance, the number of queuing limit orders, the activity (number and volume) of limit orders placed and canceled, etc. The relaxation of the quantities is generally very slow that can be described by a power law of exponent $\approx0.4$. We introduce a numerical model in order to understand the empirical results better. We find that with a zero intelligence deposition model of the order flow the empirical results can be reproduced qualitatively. This suggests that the slow relaxations might not be results of agents' strategic behaviour. Studying the difference between the exponents found empirically and numerically helps us to better identify the role of strategic behaviour in the phenomena.Comment: 19 pages, 7 figure

Cortisol, Temperament and Serotonin in Karate Combats: An Evolutionary Psychobiological Perspective

Objectives: There is evidence suggesting that in martial arts competitions athletes characterized by higher anxiety and harm avoidance may be more likely to lose a fight. This psychological profile has been hypothesized to explain in part the observation that cortisol is higher in losers before and in response to a competition. An important research target that needs further exploration is the identification of phenotypic traits that can be helpful in predicting athletes’ performance. Here we present a brief description of the theoretical bases that drives our research in the evolutionary psychobiology of sports and illustrate preliminary data on the relationship between the 5HTTLPR genotype, salivary cortisol, temperament and competition. Methods: Sixty-five healthy male non-professional athletes provided saliva samples 10 min before and after a kumite session and filled out the Tridimensional Personality Questionnaire. Results: Salivary cortisol levels 10 min before the competition were higher in losers and in athletes with the S allele. Temperament was associated with competition outcome and cortisol: losers were characterized by higher scores of harm avoidance and harm avoidance was positively correlated with cortisol levels. Conclusions: The results confirm previous findings linking temperamental traits, pre-and post- competition physiological stress response with competition outcome in kumite fight. Moreover, they indicate an association between the 5HTTLPR polymorphism and pre-competition salivary cortisol, thus providing a preliminary but non-conclusive evidence on the role played by the 5HTTLPR genotype as a vulnerability factor in sport competition

Tick size and price diffusion

A tick size is the smallest increment of a security price. It is clear that at the shortest time scale on which individual orders are placed the tick size has a major role which affects where limit orders can be placed, the bid-ask spread, etc. This is the realm of market microstructure and there is a vast literature on the role of tick size on market microstructure. However, tick size can also affect price properties at longer time scales, and relatively less is known about the effect of tick size on the statistical properties of prices. The present paper is divided in two parts. In the first we review the effect of tick size change on the market microstructure and the diffusion properties of prices. The second part presents original results obtained by investigating the tick size changes occurring at the New York Stock Exchange (NYSE). We show that tick size change has three effects on price diffusion. First, as already shown in the literature, tick size affects price return distribution at an aggregate time scale. Second, reducing the tick size typically leads to an increase of volatility clustering. We give a possible mechanistic explanation for this effect, but clearly more investigation is needed to understand the origin of this relation. Third, we explicitly show that the ability of the subordination hypothesis in explaining fat tails of returns and volatility clustering is strongly dependent on tick size. While for large tick sizes the subordination hypothesis has significant explanatory power, for small tick sizes we show that subordination is not the main driver of these two important stylized facts of financial market.Comment: To be published in the "Proceedings of Econophys-Kolkata V International Workshop on "Econophysics of Order-driven Markets" March 9-13, 2010, The New Economic Windows series of Springer-Verlag Italia

Tungsten Oxide Nanorods Array and Nanobundle Prepared by Using Chemical Vapor Deposition Technique

Tungsten oxide (WO3) nanorods array prepared using chemical vapor deposition techniques was studied. The influence of oxygen gas concentration on the nanoscale tungsten oxide structure was observed; it was responsible for the stoichiometric and morphology variation from nanoscale particle to nanorods array. Experimental results also indicated that the deposition temperature was highly related to the morphology; the chemical structure, however, was stable. The evolution of the crystalline structure and surface morphology was analyzed by scanning electron microscopy, Raman spectra and X-ray diffraction approaches. The stoichiometric variation was indicated by energy dispersive X-ray spectroscopy and X-ray photoelectron spectroscopy

Functional evidence of mTORβ splice variant involvement in the pathogenesis of congenital heart defects

mTOR dysregulation has been described in pathological conditions, such as cardiovascular and overgrowth disorders. Here we report on the first case of a patient with a complex congenital heart disease and an interstitial duplication in the short arm of chromosome 1, encompassing part of the mTOR gene. Our results suggest that an intragenic mTOR microduplication might play a role in the pathogenesis of non-syndromic congenital heart defects (CHDs) due to an upregulation of mTOR/Rictor and consequently an increased phosphorylation of PI3K/AKT and MEK/ERK signaling pathways in patient-derived amniocytes. This is the first report which shows a causative role of intragenic mTOR microduplication in the etiology of an isolated complex CHD

Improved Selective Class i HDAC and Novel Selective HDAC3 Inhibitors: Beyond Hydroxamic Acids and Benzamides

The application of class I HDAC inhibitors as cancer therapies is well established, but more recently their development for nononcological indications has increased. We report here on the generation of improved class I selective human HDAC inhibitors based on an ethylketone zinc binding group (ZBG) in place of the hydroxamic acid that features the majority of HDAC inhibitors. We also describe a novel set of HDAC3 isoform selective inhibitors that show stronger potency and selectivity than the most commonly used HDAC3 selective tool compound RGFP966. These compounds are again based on an alternative ZBG with respect to the ortho-anilide that is featured in HDAC3 selective compounds reported to date

Acetylacetone photodynamics at a seeded freeelectron laser

The first steps in photochemical processes, such as photosynthesis or animal vision, involve changes in electronic and geometric structure on extremely short time scales. Time-resolved photoelectron spectroscopy is a natural way to measure such changes, but has been hindered hitherto by limitations of available pulsed light sources in the vacuum-ultraviolet and soft Xray spectral region, which have insufficient resolution in time and energy simultaneously. The unique combination of intensity, energy resolution, and femtosecond pulse duration of the FERMI-seeded free-electron laser can now provide exceptionally detailed information on photoexcitation–deexcitation and fragmentation in pump-probe experiments on the 50- femtosecond time scale. For the prototypical system acetylacetone we report here electron spectra measured as a function of time delay with enough spectral and time resolution to follow several photoexcited species through well-characterized individual steps, interpreted using state-of-the-art static and dynamics calculations. These results open the way for investigations of photochemical processes in unprecedented detail

Reconstructing the three-dimensional GABAergic microcircuit of the striatum

A system's wiring constrains its dynamics, yet modelling of neural structures often overlooks the specific networks formed by their neurons. We developed an approach for constructing anatomically realistic networks and reconstructed the GABAergic microcircuit formed by the medium spiny neurons (MSNs) and fast-spiking interneurons (FSIs) of the adult rat striatum. We grew dendrite and axon models for these neurons and extracted probabilities for the presence of these neurites as a function of distance from the soma. From these, we found the probabilities of intersection between the neurites of two neurons given their inter-somatic distance, and used these to construct three-dimensional striatal networks. The MSN dendrite models predicted that half of all dendritic spines are within 100 mu m of the soma. The constructed networks predict distributions of gap junctions between FSI dendrites, synaptic contacts between MSNs, and synaptic inputs from FSIs to MSNs that are consistent with current estimates. The models predict that to achieve this, FSIs should be at most 1% of the striatal population. They also show that the striatum is sparsely connected: FSI-MSN and MSN-MSN contacts respectively form 7% and 1.7% of all possible connections. The models predict two striking network properties: the dominant GABAergic input to a MSN arises from neurons with somas at the edge of its dendritic field; and FSIs are interconnected on two different spatial scales: locally by gap junctions and distally by synapses. We show that both properties influence striatal dynamics: the most potent inhibition of a MSN arises from a region of striatum at the edge of its dendritic field; and the combination of local gap junction and distal synaptic networks between FSIs sets a robust input-output regime for the MSN population. Our models thus intimately link striatal micro-anatomy to its dynamics, providing a biologically grounded platform for further study