BUSCADOR RECOLECTA

Peer reviewed

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

Suplemento on line del libro de P. Boned y J. Rodríguez Somolinos, Repertorio Bibliográfico de la Lexicografía Griega, Anejo III del Diccionario Griego-Español, Madrid, CSIC, 1998, El objetivo principal de esta bibliografía es, al igual que en el volumen de 1998 al que suplementa, el de proporcionar a los estudiosos de cualquier disciplina relacionada con la antigüedad clásica un nuevo instrumento de trabajo al que acudir a la hora de localizar los estudios existentes sobre una palabra griega dada, intentando cubrir el incesante flujo de nuevas publicaciones hasta el año 2008. Está basado en la revisión exhaustiva de cientos de revistas, monografías, volúmenes colectivos y otros repertorios bibliográficos. Está dividido en tres secciones: 1. Un catálogo de índices, léxicos y concordancias de autores y obras griegos. 2. Una bibliografía de artículos y libros relacionados con lexicografía, lexicología y semántica del griego antiguo. 3. Una bibliografía ordenada por las palabras griegas, que remite a los trabajos incluidos en la sección 2., Peer reviewed

The item is made of 2 files, of which 1 is the dataset and the other includes a small description of the measured variables.-- Dataset contributed to the Project Carbochange, This dataset gathers discrete measurements of CO2 (pH and alkalinity) and hydrographic variables (salinity, temperature, dissolved oxygen, nitrate, phosphate and silicate) obtained during the cruise P3A22008. carried out in the Strait of Gibraltar from 6 to 12 October 2008, pH was measured spectrophotometrically following the Clayton and Byrne (1993). This method consists on adding a dye solution to the seawater sample, so that the ratio between two absorbances at two different wavelengths is proportional to the sample pH. Alkalinity was measured using an automatic potentiometric titrator Titrando 794 Metrohm, with a Metrohm 6.0232.100 combination glass electrode and a Pt-1000 probe for temperature measurement following the methodology given by Pérez and Fraga (1987). Dissolved oxygen was analyzed following the widely applied Winkler method. Determinations of nitrate, phosphate and silicate were carried out following methods described by Hansen and Grassoff (1983) Salinity and Temperature were recorded with a CTD probe, Proyecto CARBOOCEAN (511176GOCE), y proyectos del Ministerio de Ciencia e Innovación (CTM2005/01091-MAR y CTM2008-05680-C02-01), No

The item is made of 2 files, of which 1 is the dataset and the other include a small description of the measured variables.-- Dataset contributed to the Project Carbochange, This dataset gathers discrete measurements of CO2 (pH and alkalinity) and hydrographic variables (salinity, temperature, dissolved oxygen, nitrate, phosphate and silicate) obtained during the cruise OVIDE 2008 carried out from 6 June to 11 July 2008. pH was measured spectrophotometrically following the Clayton and Byrne (1993). This method consists on adding a dye solution to the seawater sample, so that the ratio between two absorbances at two different wavelengths is proportional to the sample pH. Alkalinity was measured using an automatic potentiometric titrator Titrando 809 Metrohm, with a Metrohm 6.0232.100 combination glass electrode and a Pt-1000 probe for temperature measurement following the methodology given by Pérez and Fraga (1987). Dissolved oxygen was analyzed following the widely applied Winkler method. Determinations of nitrate, phosphate and silicate were carried out following methods described by Hansen and Grassoff (1983) Salinity and Temperature were recorded with a CTD probe, French OVIDE Project supported by CNRS, and CARBOOCEAN (511176GOCE), No

Complementary material, containing the raw data used in the Table and Figure included in this article., Peer reviewed

ESSASI-08 Cruise (29HE20080102) carried out on the Research Vessel Hespérides in 2008, SASSI (Synoptic Antarctic Shelf-Slope Interaction study): (1) quantify the export of the Weddell Sea waters to the Scottish Sea and Determine how these waters contribute to the modification of the Southern Border Antarctic Circumpolar Current; (2) determine the role played by the Talus Front in all these processes; and (3) trace the path that runs through the Talus Stream before diluting it in the Scottish Sea

VOLTEDEC Cruise (29HE20080302) carried out on the Research Vessel Hespérides in 2008, VOLTEDEC: Geodetic and thermometric monitoring of the volcanic activity at Deception Island (Antarctica): A telemetric seismic network will be deployed in order to be able to locate the source of possible earthquakes that occur in the area, and three stations for obtaining of measures of different variables meteorological and thermal conditions

BLOOM Cruise (29HE20080313) carried out on the Research Vessel Hespérides in 2008, Characterization of phytoplankton blooms on the continental shelf of Argentina (BLOOM). Complete the optical, biological and hydrographic characterization of the massive flowering of microalgae in the Patagonian coasts; understand the relationships between the conditions of the Malvinas Current and the generation of massive flowering; and develop and validate specific algorithms for the determination of pigments (responsible for red tides) from satellite

TRYNITOP-2 Cruise (29HE20080408) carried out on the Research Vessel Hespérides in 2008, Trynitrop ('Trichodesmium and N2 fixation in the tropical Atlantic). The objective of the TRYNITROP project is to characterize the distribution and activity of Trichodesmium and other N2 fixatives, to determine the factors responsible for the control of N2 fixation as well as the contribution of these organisms to the fluxes of C and N mediated by the microbial plankton in the Phototic layer of the Tropical Atlantic. The project will be carried out between latitudes 35º N and 35º S, in the longitude 028º W