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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

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 24N_Malaspina carried out from 28 January to 14 March 2011. 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, Project MALASPINA (CSD2008-00077) supported by Ministerio de Ciencia e Innovación, and project CARBOCHANGE (264879) supported by European Commission, No

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

In October 2011, we acquired a 330 km-long and a 430 km-long wide-angle seismic reflection profiles oriented, approximately, EW and NS. Each of the 5 sources consisted of 1Tn of chemical explosives in 2 boreholes and was recorded by 845 digital seismographs with one-component 4.5 Hz geophones (Reftek RF125 IRIS-PASSCAL Texans). The average receiver spacing was 750 m. Shots R1 through R3 where located along the NS line, and R3–R5 were along the EW line. Shot R3 is at the intersection of the two profiles. All shots were recorded by all the stations producing fan shots for 3-D control on deep structure. Up to 402 seismographs were deployed along the EW profile and 443 along the NS profile including 35 in Spain. T, The RIFSIS experiment provided the first well-resolved P-wave velocity crustal models of the Rif Cordillera and its southern continuation toward the Atlas made using controlled-source seismic data. Two 300+ km-long wide-angle reflection profiles crossed the Rif along NS and EW trends. The profiles recorded simultaneously five land explosions of 1Tn each using 850 high frequency seismometers., Ministerio de Ciencia e Innovación. Plan Nacional de Investigación científica, desarrollo e innovación tecnológica, CGL2009–09727; Ministerio de Educación y Ciencia, CGL2006–00041; Comisión Interministerial de Ciencia y Tecnología (CICYT), CGL2008–03474; United Sstates National Science Foundation (NSF), EAR-0808939, No

SOCIB Glider Missions - Canales Endurance Line - was initiated in 2011, with in kind collaboration of CSIC (IMEDEA), covering both the Mallorca and Ibiza channel in a semi continuous operational mode and sampling physical and biogeochemical data. The Ibiza channel is a well-established biodiversity hotspot and accordingly more intensive monitoring of the Ibiza channel is carried out to capture the mesoscale and submesoscale structures and their relation to the weekly to seasonal and annual/inter-annual variability.

INDEMARES-5 Cruise (29GD20111031) carried out on the Research Vessel García del Cid in 2011, To study the benthic communities of the Cap de Creus canyon and the Menorca channel.The campaign was carried out on board the García del Cid Oceanographic Ship from October 31 to November 3, 2011, with the objective of carrying out as many ROV transects as possible in those areas that had not been explored in previous campaigns and to recover the Anchoring with the sediment trap of the Son Bou canyon for its maintenance and collection of accumulated samples.Each dive lasted approximately 2 to 4 hours, during which it was not possible to carry out any other type of activity on the deck (sets of dredges, CTD, etc.). A total of seven transects were made. Between dives and at dusk, after the last dive, they took advantage of activities such as trips with the Martin Rauschert dredge to characterize the infauna and megafauna communities. A total of 8 sets were made, of which two were failed. The hauls in the north zone of the channel were intensified because there is little information about the macrofauna and 5 were made in the vicinity of the Cap de Formentor, at depths ranging between 140 and 180 m. One set was made on the platform at a depth of 85 m. In order to characterize the water column at a physical-chemical level and the population of heterotrophic plankton on a seasonal basis, CTD profiles were made and water and plankton samples were collected at points previously sampled in INDEMARES 3 and 4 campaigns inside and outside of the canyon. At each sampling point, four zooplankton diurnal catches and four nocturnal zooplankton catches were made. During the course of the campaign, zooplankton fishing was attempted using two benthic light traps. On November 1, one of the traps was lost due to an incident during the haul maneuvers on deck. An attempt was made to recover the light trap using the ROV, but it was not possible to locate it. The second light trap could be recovered, although one of the mesh of the codend broke and the sample was lost. On October 31, the anchorage was recovered with a sediment trap and several sensors after having stayed a year and two months in the Son Bou canyon at a depth of 463 m. Once on the deck the jars were recovered with the sediment samples and replaced by empty bottles with 10% formaldehyde, the batteries of different sensors and the acoustic release were changed, the status of the different sensors was checked and the shackles were changed and damaged chains with the aim of prolonging the sampling one year and two months more. On November 1 the anchor was left at the same depth inside the canyon. On November 1 an attempt was made to obtain a sediment control with a HAPS sediment collector in the central zone of the Canal, however due to the characteristics of the sediment the guillotine of the collector did not complete its route and part of the sediment was lost. This campaign was the shortest of all due to bad weather. Different transects were made in lobster fishing grounds of the continental shelf in which numerous young individuals were observed. During this campaign the mooring of the Son Bou canyon was recovered and it was anchored again to prolong the sampling one more year. In the dives carried out on the platform, funds from Maërl with Paramuricea macrospina were observed. The transects made in the slope were very diverse. The transect made to the south of the channel, at the head of the Son Bou canyon, dominated the thick sand bottoms, while the transect made to the north of the channel was dominated by rock bottoms with several gorgonian species such as Viminella flagellum, Eunicella sp. and Callogorgia verticillata as well as antipathylates: Parantipathes larix, Antipathes dichotoma and Leiopathes glaberrima

MALASPINA_LEG2 Cruise (29HE20110117) carried out on the Research Vessel Hespérides in 2011

MALASPINA_LEG3 Cruise (29HE20110211) carried out on the Research Vessel Hespérides in 2011, A circumnavigation oceanographic expedition to generate a high resolution inventory of global change impact on the ecosystem of the ocean, researching its biodiversity in the deep. 1) PHYSICAL OCEANOGRAPHY: The main objective of the Physical Oceanography block is to contribute to understanding the oceanic variability by determining the trends of the different properties of the main bodies of water in the oceans, such as temperature, salinity and oxygen concentration, thus will allow us to determine the variation of atmospheric conditions. 2) BIOCHEMISTRY: The MALASPINA 2010 expedition will study on an unprecedented scale the biogeochemical processes in the ocean on a global scale. It will be investigated where the elements that contribute to life near the surface come from, and what is the fate of the organic matter generated by photosynthesis . The breath of the sea will be measured: the exhalation of gases that conditions our atmosphere and climate. 3) ATMOSPHERIC DEPOSITION: The objectives of block : "organic pollutants and atmospheric deposition" focus on the measurements of the levels of several families of organic pollutants in the global ocean and atmosphere and the quantification of air-ocean flows and their impact on food chains planktonics (phytoplankton and zooplankton). In addition, a characterization and quantification of the flows of organic carbon, aerosols, nutrients and organic biogenic compounds, and the role they play in the ocean biogeochemical cycles will also be carried out. 4) OCEAN OPTICS: In the Malaspina expedition we are going to study the optics of the ocean that involves measuring mainly the color of water and its transparency to solar radiation. 5) BIODIVERSITY AND MICROBIAL PROCESSES: Our main objective is to investigate, to know, what microorganisms are found and how they are acting in the different oceans of the planet, placing special emphasis on the vast and practically unknown deep ocean. 6) ZOOPLANKTON: The objective of this thematic block is to assess the diversity and efficiency of the energy transfer of the ocean zooplankton community on a global scale. 7) PHYTOPLANKTON AND BIOLOGICAL PRODUCTION: Quantify how solar radiation is transmitted through the water column. The behavior of the photosynthetically active light band, which includes visible light of wavelengths between 400 and 700, and of bands of light in the ultraviolet zone will be studied separately. Quantify the magnitude of the organic matter (in particulate and dissolved form) synthesized by the photosynthetic phytoplankton (the so-called primary production or PP), Quantify the carbon consumed by the respiration of the pelagic community, from the surface to the deepest levels of the water column) and compare it with the PP of the different areas visited, - Study the structure of sizes and the distribution by groups of the phytoplankton communities, Evaluate how phytoplankton growth rates vary in response to changes in PAR intensity, ultraviolet radiation and temperature, Estimate the losses due to cell death 8) POPULAR SCIENCE: The Malaspina project has among its objectives to inform society about the impact of global change on the ocean and new opportunities to explore marine biodiversity, increase social awareness of the original Malaspina expedition and encourage scientific vocations among young people 9) STUDENT TRAINING: The Malaspina 2010 project aims to promote scientific vocations among our young people by providing a highly visible activity that will combine aspects of frontier research with an adventure component and attractive teamwork as a training framework. Six universities (U. de Barcelona, ​​U. de Granada, U. de Oviedo, U. de Cádiz, U. Las Palmas de Gran Canaria and U. Internacional Menéndez Pelayo and the CSIC) have come together to offer a common module in their postgraduate programs that will offer students the opportunity to participate in the Malaspina Expedition to develop their postgraduate project

MALASPINA_LEG4 Cruise (29HE20110317) carried out on the Research Vessel Hespérides in 2011, A circumnavigation oceanographic expedition to generate a high resolution inventory of global change impact on the ecosystem of the ocean, researching its biodiversity in the deep. 1) PHYSICAL OCEANOGRAPHY: The main objective of the Physical Oceanography block is to contribute to understanding the oceanic variability by determining the trends of the different properties of the main bodies of water in the oceans, such as temperature, salinity and oxygen concentration, thus will allow us to determine the variation of atmospheric conditions. 2) BIOCHEMISTRY: The MALASPINA 2010 expedition will study on an unprecedented scale the biogeochemical processes in the ocean on a global scale. It will be investigated where the elements that contribute to life near the surface come from, and what is the fate of the organic matter generated by photosynthesis . The breath of the sea will be measured: the exhalation of gases that conditions our atmosphere and climate. 3) ATMOSPHERIC DEPOSITION: The objectives of block : "organic pollutants and atmospheric deposition" focus on the measurements of the levels of several families of organic pollutants in the global ocean and atmosphere and the quantification of air-ocean flows and their impact on food chains planktonics (phytoplankton and zooplankton). In addition, a characterization and quantification of the flows of organic carbon, aerosols, nutrients and organic biogenic compounds, and the role they play in the ocean biogeochemical cycles will also be carried out. 4) OCEAN OPTICS: In the Malaspina expedition we are going to study the optics of the ocean that involves measuring mainly the color of water and its transparency to solar radiation. 5) BIODIVERSITY AND MICROBIAL PROCESSES: Our main objective is to investigate, to know, what microorganisms are found and how they are acting in the different oceans of the planet, placing special emphasis on the vast and practically unknown deep ocean. 6) ZOOPLANKTON: The objective of this thematic block is to assess the diversity and efficiency of the energy transfer of the ocean zooplankton community on a global scale. 7)PHYTOPLANKTON AND BIOLOGICAL PRODUCTION: Quantify how solar radiation is transmitted through the water column. The behavior of the photosynthetically active light band, which includes visible light of wavelengths between 400 and 700, and of bands of light in the ultraviolet zone will be studied separately. Quantify the magnitude of the organic matter (in particulate and dissolved form) synthesized by the photosynthetic phytoplankton (the so-called primary production or PP), Quantify the carbon consumed by the respiration of the pelagic community, from the surface to the deepest levels of the water column) and compare it with the PP of the different areas visited, - Study the structure of sizes and the distribution by groups of the phytoplankton communities, Evaluate how phytoplankton growth rates vary in response to changes in PAR intensity, ultraviolet radiation and temperature, Estimate the losses due to cell death 8) POPULAR SCIENCE: The Malaspina project has among its objectives to inform society about the impact of global change on the ocean and new opportunities to explore marine biodiversity, increase social awareness of the original Malaspina expedition and encourage scientific vocations among young people 9) STUDENT TRAINING: The Malaspina 2010 project aims to promote scientific vocations among our young people by providing a highly visible activity that will combine aspects of frontier research with an adventure component and attractive teamwork as a training framework. Six universities (U. de Barcelona, ​​U. de Granada, U. de Oviedo, U. de Cádiz, U. Las Palmas de Gran Canaria and U. Internacional Menéndez Pelayo and the CSIC) have come together to offer a common module in their postgraduate programs that will offer students the opportunity to participate in the Malaspina Expedition to develop their postgraduate project. PARTICIPANTS: IACT, CSIC-ICM, CSIC-IIM, CSIC-CID, CACYTMAR, IHM, ROA, IEO, UB, UCA, UGR, ULL, UMA, UO, UVIGO, UPV, ULPGC, UIPM