Relation of exact Gaussian basis methods to the dephasing representation: Theory and application to time-resolved electronic spectra

We recently showed that the Dephasing Representation (DR) provides an efficient tool for computing ultrafast electronic spectra and that further acceleration is possible with cellularization [M. \v{S}ulc and J. Van\'i\v{c}ek, Mol. Phys. 110, 945 (2012)]. Here we focus on increasing the accuracy of this approximation by first implementing an exact Gaussian basis method, which benefits from the accuracy of quantum dynamics and efficiency of classical dynamics. Starting from this exact method, the DR is derived together with ten other methods for computing time-resolved spectra with intermediate accuracy and efficiency. These methods include the Gaussian DR, an exact generalization of the DR, in which trajectories are replaced by communicating frozen Gaussian basis functions evolving classically with an average Hamiltonian. The newly obtained methods are tested numerically on time correlation functions and time-resolved stimulated emission spectra in the harmonic potential, pyrazine S0/S1 model, and quartic oscillator. Numerical results confirm that both the Gaussian basis method and the Gaussian DR increase the accuracy of the DR. Surprisingly, in chaotic systems the Gaussian DR can outperform the presumably more accurate Gaussian basis method, in which the two bases are evolved separately.Comment: 15 pages, 7 figure

Structural properties of various sodium thiogermanate glasses through DFT-based molecular dynamics simulations

We present a study of the structural properties of (x)Na$_2$S-(1-x)GeS$_2$ glasses through DFT-based molecular dynamics simulations, at different sodium concentrations ($0<x<0.5$). We computed the radial pair correlation functions as well as the total and partial structure factors. We also analyzed the evolution of the corner- and edge-sharing intertetrahedral links with the sodium concentration and show that the sodium ions exclusively destroy the former. With the increase of the sodium concentration the ``standard'' FSDP disappears and a new pre-peak appears in the structure factor which can be traced back in the Na-Na partial structure factor. This self organization of the sodium ions is coherent with Na-rich zones that we find at high modifier concentration.Comment: 9 pages, 7 figures; to be published in Phys. Rev.

Composite polymer membranes for laserinduced fluorescence thermometry

We demonstrate a modified version of laser-induced fluorescence thermometry (LIFT) for mapping temperature gradients in the vicinity of small photothermal devices. Our approach is based on temperature sensitive fluorescent membranes fabricated with rhodamine B and polydimethylsiloxane (PDMS). Relevant membrane features for LIFT, such as temperature sensitivity, thermal quenching and photobleaching are presented for a range of 25 °C to 90 °C, and their performance is evaluated upon obtaining the temperature gradients produced in the proximity of optical fiber micro-heaters. Our results show that temperature measurements in regions as small as 750 μm x 650 μm, with a temperature resolution of 1 °C, can be readily obtained

Kinematic study of planetary nebulae in NGC 6822

By measuring precise radial velocities of planetary nebulae (which belong to the intermediate age population), H II regions, and A-type supergiant stars (which are members of the young population) in NGC 6822, we aim to determine if both types of population share the kinematics of the disk of H I found in this galaxy. Spectroscopic data for four planetary nebulae were obtained with the high spectral resolution spectrograph Magellan Inamori Kyocera Echelle (MIKE) on the Magellan telescope at Las Campanas Observatory. Data for other three PNe and one H II region were obtained from the SPM Catalog of Extragalactic Planetary Nebulae which employed the Manchester Echelle Spectrometer attached to the 2.1m telescope at the Observatorio Astron\'omico Nacional, M\'exico. In the wavelength calibrated spectra, the heliocentric radial velocities were measured with a precision better than 5-6 km s$^{-1}$. Data for three additional H II regions and a couple of A-type supergiant stars were collected from the literature. The heliocentric radial velocities of the different objects were compared to the velocities of the H i disk at the same position. From the analysis of radial velocities it is found that H II regions and A-type supergiants do share the kinematics of the H I disk at the same position, as expected for these young objects. On the contrary, planetary nebula velocities differ significantly from that of the H I at the same position. The kinematics of planetary nebulae is independent from the young population kinematics and it is closer to the behavior shown by carbon stars, which are intermediate-age members of the stellar spheroid existing in this galaxy. Our results are confirming that there are at least two very different kinematical systems in NGC 6822

Review of the field, analytical and statistical methods used in the determination and handling of rare-earth elements in soil-plant system

El presente artículo es una revisión detallada de estudios científicos publicados que tratan el tema relacionado con la determinación de los elementos de las tierras raras (REEs) en el sistema suelo-planta. Los estudios han sido llevados a cabo principalmente en países europeos y asiáticos. Cabe señalar que la investigación en los países latinoamericanos es muy escasa; sin embargo, es creciente el interés de analizar la aportación de estos elementos al suelo y la planta, lo cual se debe a la aplicación de fertilizantes que contienen dosis elevadas de estos elementos en su composición. Diversas técnicas de muestreo, experimentación y análisis han sido empleadas para la determinación de los REEs. No obstante, se considera que el manejo de los datos ha sido incorrecto estadísticamente. El contenido del presente artículo aborda: (i) las generalidades de los REEs; (ii) el análisis de la bibliografía disponible con el fin de conocer las metodologías de muestreo y análisis más utilizadas en 37 artículos en total, señalando algunos puntos que se consideran todavía deficientes; (iii) dos ejemplos de la aplicación de técnicas estadísticas (intervalo de confianza de la media y pruebas de significancia de la relación F de Fisher y t de Student) utilizando datos reportados en dos artículos. Los resultados mostraron, con los datos del primer artículo analizado, que: a) no se aplicó una metodología estadística para evaluar la calidad de datos; b) al aplicar estadística se encontró que existen diferencias sistemáticas entre los datos determinados en el laboratorio y los certificados. En el segundo artículo analizado se demostró, mediante pruebas de significancia, que existen diferencias significativas en las medias de Ce y Eu (los dos elementos tomados como ejemplos) en las plantas de un sitio a otro.This study concerns a detailed review of published papers on rare-earth elements (REEs) in soil-plant system. Such studies have been carried out mainly in Europe and Asia and are relatively scarse in Latin American countries. Nevertheless, the interest in evaluating the uptake of REEs in soil-plant system is continually increasing. This is due to the fact that fertilizers contain high concentrations of these elements. Different techniques have been used for sampling, experimental work and REE determinations. However, we consider that the data handling has been rather statistically deficient. This review elaborates on the following points: (i) general characteristics of the REEs; (ii) bibliographical review of sampling and analytical techniques actually used in 37 papers with an emphasis on the statistical deficiencies; (iii) examples of the application of statistical methods (confidence interval of the mean and significance tests of Fisher F and Student t) based on two of the compiled papers. The first application showed that the original authors did not apply any statistical methodology to evaluate their data quality and that there are systematic differences between the data analyzed in their laboratory and the certified values of the reference material. The application of significance tests to the data from the second paper demonstrated that there are significant differences in the mean values of Ce and Eu (only these two elements were exemplified) in plants from different sites.Fil: Hernández-Martínez, J. Lucero. Universidad Nacional Autónoma de México. Instituto de GeofísicaFil: Verma, Surendra P.. Universidad Nacional Autónoma de México. Centro de Investigación de Energí

Cladobotryum mycophilum as Potential Biocontrol Agent

A study was conducted to explore the efficacy of potential biocontrol agent Cladobotryum mycophilum against different phytopathogenic fungi. The growth rates of 24 isolates of C. mycophilum were determined, and their antagonistic activity was analysed in vitro and in vivo against Botrytis cinerea, Fusarium oxysporum f. sp. radicis-lycopersici, Fusarium oxysporum f.sp. cucumerinum, Fusarium solani, Phytophthora parasitica, Phytophthora capsici, Pythium aphanidermatum and Mycosphaerella melonis. Most isolates grow rapidly, reaching the opposite end of the Petri dish within 72–96 h. Under dual-culture assays, C. mycophilum showed antagonistic activity in vitro against all phytopathogenic fungi tested, with mycelial growth inhibition ranging from 30 to 90% against all the different phytopathogens tested. Similarly, of all the selected isolates, CL60A, CL17A and CL18A significantly (p < 0.05) reduced the disease incidence and severity in the plant assays compared to the controls for the different pathosystems studied. Based on these results, we conclude that C. mycophilum can be considered as a potential biological control agent in agriculture. This is the first study of Cladobotryum mycophilum as a biological control agent for different diseases caused by highly relevant phytopathogens in horticultur