Resultados de investigación

Mapa en el que se muestra la localización de las primeras manifestaciones de la historia de la escritura y del alfabeto

This corresponds to a series of approximately 40,000 quantum chemical calculations on one single system, the model dipeptide HCO-L-Ala-NH2, with 16 atoms and no charge. The conformational space of this molecule is scanned by defining a regular 12x12 grid from -165º to 165º in 30º steps in the 2D space spanned by its Ramachandran angles phi and psi. The energy at each of these 144-points set is calculated using using the methods RHF and MP2, and a large number of Pople basis sets ranging from 3-21G to 6-311++G(2df,2pd). These methods are combined using the same one for the geometry optimization and the energy calculation (homolevel) or different ones (heterolevel). The dataset contains 274 grids, each one corresponding to a different homo- or heterolevel. This consists of a set of human-readable ASCII files in the output format of Gaussian 03, in folders with descriptive names and compressed using tar and gzip (i.e., you need the GNU applications tar and gzip to uncompress them). Created with Gaussian 03, Revision C.02. Readable with any text editor. This dataset is made available under the Open Database License: http://opendatacommons.org/licenses/odbl/1.0/. Any rights in individual contents of the database are licensed under the Database Contents License: http://opendatacommons.org/licenses/dbcl/1.0/, This dataset is the basis of an exhaustive published study (see https://digital.csic.es/handle/10261/35334) of more than 250 ab initio potential energy surfaces (PESs) of the model dipeptide HCO-L-Ala-NH2. The model chemistries (MCs) investigated are constructed as homo- and heterolevels involving possibly different RHF and MP2 calculations for the geometry and the energy. The basis sets used belong to a sample of 39 representants from Pople's split-valence families, ranging from the small 3-21G to the large 6-311++G(2df,2pd). The reference PES to which the rest are compared is the MP2/6-311++G(2df,2pd) homolevel, which, as far as we are aware, wss the most accurate PES in the literature at the moment of its publication. The great number of MCs evaluated has allowed us to significantly explore this space and show that the correlation between accuracy and computational cost of the methods is imperfect, thus justifying a systematic search for the combination of features in a MC that is optimal to deal with peptides. Regarding the particular MCs studied, the most important conclusion is that the potentially very cost-saving heterolevel approximation is a very efficient one to describe the whole PES of HCO-L-Ala-NH2. Finally, we show that, although RHF may be used to calculate the geometry if a MP2 single-point energy calculation follows, pure RHF//RHF homolevels are not recommendable for this problem., This work has been supported by the research projects E24/3 and PM048 (Aragón Government), MEC (Spain) FIS2006-12781-C02-01 and MCyT (Spain) FIS2004-05073-C04-01. P. Echenique was supported by a BIFI research contract., Peer reviewed

La base de datos incluye los campos autor, lugar de trabajo, título de revista, año, ISSN y editorial de la revista en la tabla reseñas; y los campos autor, editorial, año y lengua de publicación en la tabla libros. La consulta del contenido se realiza a través de un buscador que posibilita la recuperación de información en los campos antes señalados, permitiendo la selección mediante un botón de radio de alguna de las siguientes opciones: “Frase exacta”; “Todas las palabras” o “Cualquier palabra”. La interfaz permite visualizar todos los campos de los registros obtenidos tras la búsqueda en una única pantalla o en tandas de 10, 20 ó 50. La información obtenida se muestra, por defecto, en EXCEL, pero también puede ser exportada en a los formatos CVS, HTML, XML o Word. Base de datos sujeta a una licencia Creative Commons España 3.0, Attribution-ShareAlike-NonCommercial. Puede consultarse a texto completo el artículo relativo Reseñas en revistas científicas españolas de Ciencias Sociales y Humanidades: análisis de la producción entre 2007 y 2009 Revista española de Documentación Científica, 34(4): 526-544 doi: 10.3989/redc.2011.4.841., Esta base de datos recopila 3613 reseñas publicadas entre 2007 y 2009 en ochenta y una revistas científicas de calidad españolas de humanidades y ciencias sociales incluidas en la base de datos ISOC. De esta base de datos se han recogido revistas que cumpliesen los criterios de categorización (A o B) elaborados por el Grupo de Investigación EPUC, del CCHS del CSIC, y que fuesen de las siguientes materias: Antropología, Arqueología-Prehistoria, Bellas Artes, Biblioteconomía y Documentación, Ciencias Jurídicas, Economía, Ciencias de la Educación, Filosofía, Geografía, Historia, Lingüística, Literatura, Psicología, Ciencias Políticas, Sociología, Urbanismo, América Latina, Miscelánea. Se presentan datos acerca de la evolución temporal, revistas editoras, autoría de los artículos y filiación institucional de los autores. También se examina la producción de libros reseñados según tipo documental, idioma de edición, autoría, entidad editora, y la duración del intervalo de tiempo entre edición de libro y reseña. Los resultados permiten indicar un descenso constante durante el periodo indicado en la producción de reseñas, y un elevado porcentaje de documentos de humanidades. Los autores son en su mayoría profesores universitarios y españoles; publican solos; tienen una productividad muy baja; y un alto nivel de endogamia en aquellos que son miembros de Consejos de revista. Los resultados sobre libros reseñados demuestran que hay pocos títulos reseñados más de una vez, un elevado número de monografías, muchas en español, y un intervalo alto de tiempo entre la edición de los libros y su reseña., Esta base es resultado de un proyecto de investigación financiado por el CSIC., Peer reviewed

This dataset will be permanently stored in Digital.CSIC. This DataSet is in Idrisi Raster Format and in latlong projection., This dataset is an archive of gridded surfaces of mean maximum, mean and mean minimum temperature, and precipitation, for the Iberian Peninsula. Temporal resolution is of 1 month, and spatial resolution is of 0.0089999994 degrees. The study area ranges from 43.8969994ºN through 35.5000000ºN, and from 9.6999998ºW through 3.5029993ºE. It covers continental Spain and Portugal. There is a total of 1920 grids (40 years x 12 months x 4 variables). The surfaces were interpolated using ANUSPLIN on georeferenced climate records drawn from the Spanish State Agency of Meteorology and the Portuguese Water Resources Information System. Variable networks of input stations were used to interpolate the surfaces, averaging 390 and 1877 points for temperature and precipitation respectively. A fixed configuration was used for all the interpolations: trivariate quadratic spline model with longitude, latitude and elevation as independent variables. A square root transformation was appied to precipitation fields to reduce skewness. The software was made to minimize the Generalized Cross Validation (GCV) error. The signal to data point ratio was below 50% for temperature surfaces, with many values between 25% and 35%. This suggests limitations in the number of input data points which may have resulted in a loss of detail on the interpolated surfaces. This is not necessarily bad in terms of broad spatial patterns, but it does indicate that absolute predictions should be used with caution for fine microclimatic patterns. Root generalized cross validation was usually lower than 1ºC for temperature, reaching up to 0.85ºC for summer months of mean maximum temperature. Absolute errors in precipitation did range from 4.41 mm in July to 12.82 mm in December, but the seasonal pattern of prediction errors was inverse and corresponded to 24% and 13% respectively., The following projects have funded this package: DeSurvey IP (ECFP6 Integrated Project contract No. 003950), DesertWatch (ESA DUE contract No. 18487/04/I-LG) and MesoTopos (Junta de Andalucia PE ref. P08-RNM-4023)., Peer reviewed