Continuum, Discrete, and Explicit Solvation Models for Describing the Low-Lying Absorption Spectrum of the Pterin Acid in Aqueous Environment

The absorption spectrum of the acid form of pterin in water was investigated theoretically. Different procedures using continuum, discrete, and explicit models were used to include the solvation effect on the absorption spectrum, characterized by two bands. The discrete and explicit models used Monte Carlo simulation to generate the liquid structure and time-dependent density functional theory (B3LYP/6-31G+(d)) to obtain the excitation energies. The discrete model failed to give the correct qualitative effect on the second absorption band. The continuum model, in turn, has given a correct qualitative picture and a semiquantitative description. The explicit use of 29 solvent molecules, forming a hydration shell of 6 angstrom, embedded in the electrostatic field of the remaining solvent molecules, gives absorption transitions at 3.67 and 4.59 eV in excellent agreement with the S(0)-S(1) and S(0)-S(2) absorption bands at of 3.66 and 4.59 eV, respectively, that characterize the experimental spectrum of pterin in water environment. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110: 2371-2377, 2010

Solvent effects on the electronic absorption spectrum of camphor using continuum, discrete or explicit approaches

We address the effect of solvation on the lowest electronic excitation energy of camphor. The solvents considered represent a large variation in-solvent polarity. We consider three conceptually different ways of accounting for the solvent using either an implicit, a discrete or an explicit solvation model. The solvatochromic shifts in polar solvents are found to be in good agreement with the experimental data for all three solvent models. However, both the implicit and discrete solvation models are less successful in predicting solvatochromic shifts for solvents of low polarity. The results presented suggest the importance of using explicit solvent molecules in the case of nonpolar solvents. (C) 2009 Elsevier B.V. All rights reserved.

A note on a practical relationship between filter coefficients and scaling and wavelet functions of Discrete Wavelet Transforms

In this paper, the relationship between the filter coefficients and the scaling and wavelet functions of the Discrete Wavelet Transform is presented and exemplified from a practical point-of-view. The explanations complement the wavelet theory, that is well documented in the literature, being important for researchers who work with this tool for time-frequency analysis. (c) 2011 Elsevier Ltd. All rights reserved.

A Bayesian Semiparametric Approach for Solving the Discrete Calibration Problem

In this article, we introduce a semi-parametric Bayesian approach based on Dirichlet process priors for the discrete calibration problem in binomial regression models. An interesting topic is the dosimetry problem related to the dose-response model. A hierarchical formulation is provided so that a Markov chain Monte Carlo approach is developed. The methodology is applied to simulated and real data.

SPECIAL CHARACTERIZATIONS OF STANDARD DISCRETE MODELS

This article presents important properties of standard discrete distributions and its conjugate densities. The Bernoulli and Poisson processes are described as generators of such discrete models. A characterization of distributions by mixtures is also introduced. This article adopts a novel singular notation and representation. Singular representations are unusual in statistical texts. Nevertheless, the singular notation makes it simpler to extend and generalize theoretical results and greatly facilitates numerical and computational implementation.

Dually discrete spaces

A neighbourhood assignment in a space X is a family O = {O-x: x is an element of X} of open subsets of X such that X is an element of O-x for any x is an element of X. A set Y subset of X is a kernel of O if O(Y) = U{O-x: x is an element of Y} = X. We obtain some new results concerning dually discrete spaces, being those spaces for which every neighbourhood assignment has a discrete kernel. This is a strictly larger class than the class of D-spaces of [E.K. van Douwen, W.F. Pfeffer, Some properties of the Sorgenfrey line and related spaces, Pacific J. Math. 81 (2) (1979) 371-377]. (c) 2008 Elsevier B.V. All rights reserved.

Examples from trees, related to discrete subsets, pseudo-radiality and omega-boundedness

We construct some examples using trees. Some of them are consistent counterexamples for the discrete reflection of certain topological properties. All the properties dealt with here were already known to be non-discretely reflexive if we assume CH and we show that the same is true assuming the existence of a Suslin tree. In some cases we actually get some ZFC results. We construct also, using a Suslin tree, a compact space that is pseudo-radial but it is not discretely generated. With a similar construction, but using an Aronszajn tree, we present a ZFC space that is first countable, omega-bounded but is not strongly w-bounded, answering a question of Peter Nyikos. (C) 2008 Elsevier B.V. All rights reserved.

Discrete public goods with incomplete information

We analyze simultaneous discrete public good games wi.th incomplete information and continuous contributions. To use the terminology of Admati and Perry (1991). we consider comribution and subscription games. In the former. comrioutions are :1ot rcfunded if the project is not completed. while in thp. iatter they are. For the special case whp.re provision by a single player is possible we show the existence of an equilibrium in Doth cootribution and subscription games where a player decides to provide the good by himself. For the case where is not feasible for a single player to provide the good by himself, we show that any equilibriwn of both games is inefficient. WE also provide a sufficient condition for "contributing zero" to be the unique equilibrium of the contribution garoe with n players and characterize e

Discrete public goods with incomplete information

We analyze simultaneous discrete public good games with incomplete information and continuous contributions. To use the tenninology of Admati and Perry (1991), we consider contribution and subscription games. In the former, contributions are not refunded ifthe project is not completed, while in the latter they are. For the special case where provision by a single player is possible we show the existence of an equihbrium in both contnbution and subscription games where a player decides to provide the good by himself. For the case where is not feasible for a single player to provide the good by himself: we show that there exist equilibria of the subscription game where each participant pays the same amount. Moreover, using the technical apparatus from Myerson (1981) we show that neither the subscription nor the contribution games admit ex-post eÁ cient equibbria. hl addition. we provide a suÁ cient condition for êontributing zero 'to be the unique equihbrium of the contnbution game with n players.

Practice location of physicians: a discrete choice model approach

Economists and policymakers have long been concerned with increasing the supply of health professionals in rural and remote areas. This work seeks to understand which factors influence physicians’ choice of practice location right after completing residency. Differently from previous papers, we analyse the Brazilian missalocation and assess the particularities of developing countries. We use a discrete choice model approach with a multinomial logit specification. Two rich databases are employed containing the location and wage of formally employed physicians as well as details from their post-graduation. Our main findings are that amenities matter, physicians have a strong tendency to remain in the region they completed residency and salaries are significant in the choice of urban, but not rural, communities. We conjecture this is due to attachments built during training and infrastructure concerns.

Bounds on policy relevant parameters with discrete policy variation

When estimating policy parameters, also known as treatment effects, the assignment to treatment mechanism almost always causes endogeneity and thus bias many of these policy parameters estimates. Additionally, heterogeneity in program impacts is more likely to be the norm than the exception for most social programs. In situations where these issues are present, the Marginal Treatment Effect (MTE) parameter estimation makes use of an instrument to avoid assignment bias and simultaneously to account for heterogeneous effects throughout individuals. Although this parameter is point identified in the literature, the assumptions required for identification may be strong. Given that, we use weaker assumptions in order to partially identify the MTE, i.e. to stablish a methodology for MTE bounds estimation, implementing it computationally and showing results from Monte Carlo simulations. The partial identification we perfom requires the MTE to be a monotone function over the propensity score, which is a reasonable assumption on several economics' examples, and the simulation results shows it is possible to get informative even in restricted cases where point identification is lost. Additionally, in situations where estimated bounds are not informative and the traditional point identification is lost, we suggest a more generic method to point estimate MTE using the Moore-Penrose Pseudo-Invese Matrix, achieving better results than traditional methods.

Sparse 1D discrete Dirac operators I: Quantum transport

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Sparse one-dimensional discrete Dirac operators II: Spectral properties

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

A modified Primal-Dual Logarithmic-Barrier Method for solving the Optimal Power Flow problem with discrete and continuous control variables

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)