Comparison between Density Functional Theory and Density Functional Tight Binding approaches for finding the muon stopping site in organic molecular crystals

Finding the possible stopping sites for muons inside a crystalline sample is a key problem of muon spectroscopy. In a previous work, we suggested a computational approach to this problem, using Density Functional Theory software in combination with a random structure searching approach using a Poisson sphere distribution. In this work we test this methodology further by applying it to three organic molecular crystals model systems: durene, bithiophene, and tetracyanoquinodimethane (TCNQ). Using the same sets of random structures we compare the performance of Density Functional Theory software CASTEP and the much faster lower level approximation of Density Functional Tight Binding provided by DFTB+, combined with the use of the 3ob-3-1 parameter set. We show the benefits and limitations of such an approach and we propose the use of DFTB+ as a viable alternative to more cumbersome simulations for routine site-finding in organic materials. Finally, we introduce the Muon Spectroscopy Computational Project software suite, a library of Python tools meant to make these methods standardized and easy to use

Employment dynamics during economic recoveries

Employment turnover was significantly lower following the Great Recession than following the previous two recessions.Employment

Ejemplos de dependencia divina en la Meseta Septentrional

Tenemos ejemplos en la Meseta Septentrional durante la época romana en los que las relaciones de dependencia de tipo personal, realizadas por comunidades e individuos, libres o esclavos, se manifiestan mediante la realización de templos o simples aras como ofrendas a los dioses por los dones conseguidos.____________________________In the Spanish Northern Plateau there are several examples, dated in Roman times, of dependance relationships among communities or individuals, both free and slaves, at a personal level. These examples are manifestad by temples or simple altar stones as offerings totheir gods for the gifts awarded

La onomástica de época romana de Hinojosa de Duero (Salamanca)

In Hinojosa's personal name we observe that it is an indigenous half and Roman half, something that at first could surprise us due to the zone of origin of these inscriptions. Nevertheless, in the Roman names we observe that alone there is a tria it nominates, in the others over forty they use only a Roman and enclosed name in some, with indigenous name, it seems to conceal a Latin homophonous nameLa onomástica de Hinojosa es mitad indígena y mitad romana, algo que en principio pudiera extrañarnos debido a la zona de procedencia de estas inscripciones. Sin embargo, en los nombres romanos observamos que soto hay un tria nomina, en los demás por encima de cuarenta utilizan solo un nombre romano e incluso en algunos, con nombre indígena, parece ocultar un nombre latino homófon

El modesto principio del que la ignorancia del Derecho no excusa de su cumplimiento

Excmo. y Magfco. Sr. Rector, Sr. Presidente del Consejo Social, Sra. Secretaria General, Compañeras y compañeros de la comunidad universitaria, No sé si merezco o no merezco el honor que me han hecho al encomendarme impartir esta primera lección del curso, pero lo agradezco como si no lo mereciera y voy a cumplimentarlo con el mismo entusiasmo que si lo hubiese merecido. Dividiré esta lección en cinco partes, aunque seré razonablemente breve. En primer lugar enunciaré un principio jurídico muy elemental y no muy bien conocido; en la segunda, expondré las difi cultades, que ya son clásicas, para justifi car ese principio; en la tercera, mostraré algunos problemas que ha suscitado su aplicación; luego, trataré de deconstruirlo y concluiré, fi nalmente, justifi cándolo por su modestas pretensione

Hispania y la crisis institucional romana en la Baja República

Después de la etapa de los hermanos Gracos, el sistema institucional romano entra en una profunda crisis, momento en que se produce una serie de cambios en el sistema, dando lugar a la transformación del modelo político en el que la libertad adquiere un significado más intenso, que afecta también a las provincias hispanas. Los ataques, lanzados contra la dirección política, tuvieron un punto de cristalización como se manifiesta en las consignas que llamaban a luchar por la liberación de la res publica y contra la dominación de la oligarquía.After the brothers Gracos's stage, the institutional Roman system goes into a deep crisis, moment in that a series of changes in the system is produced, causing the transfonnation of the political model that you acquire freedom in an intenser significance, that affects al so the Hispanic provinces. The attacks, throws against the politic address, they had one point of crystallization as it is shown at the slogans that were calling to fight for the liberation of the public head of cattle against the domination of oligarchy

Agricultural Trade Between the Philippines and the US: Status, Issues and Prospects

The paper describes the environment under which RP-US agricultural trade currently operates. It also highlights key issues affecting current trade flows between the Philippines and the US, and provides background information vital for future bilateral agricultural negotiations with the U.S. Further to this, it shows that two major factors will determine the prospective net effects of a RP-US FTA on Philippine agriculture. First, the effects on exports will depend on the extent of US reduction of NTBs, particularly on mangoes, carrageenan, and canned tuna. Second, Philippine imports from the US will depend on its willingness to reconsider position, particularly on rice and corn. On this count, it must be noted that rice is an important wage good, and corn is a key livestock feed ingredient. Moreover, the advent of an FTA with the US should be a good reason to get Philippine agriculture better organized, in terms of policy and institutional support