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In its 85-year story, the mission of our institute has been to carry out excellence research in fundamental and applied physical chemistry, contributing to the scientific training of several generations of researchers at the highest level. Our vision is to be an international reference in multidisciplinary research focused on the resolution of the present challenges of our society in the fields of health, biotechnology, new materials, and environment.

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zenonWe study thermochemical [1] and electronic properties [2] of halogen-containing species with relevance to several atmospherical processes (e.g. catalytic ozone destruction and air quality).
On the one hand, we found that Gn (Gaussian-n, n = 3,4) ab initio computations are accurate theoretical methods to provide reliable heat of formation and carbon-halogen bond-energy values of a wide variety of chlorinated and brominated organic species [1]. These data will be implemented in climate models in order to evaluate the atmospheric-impact of these compounds.

On the other hand, we have shown that the CASPT2 methodology ("Complete Active Self Consistent Field Perturbation Theory”) is also an excellent method for providing reliable values of absorption optical parameters (within the UV-Vis range) of representative species such as IBr and HgBr2 which have particular connotation in photochemical atmospheric processes [2].

[1] J.Z. Dávalos, R. Notario, C.A. Cuevas, J.M. Oliva, A. Saiz-Lopez: “Thermochemistry of halogen-containing organic compounds with influence on atmospheric chemistry”. Comp. Theor. Chem. 1099 (2017) 36-44. DOI:10.1016/j.comptc.2016.11.009
[2] S.P. Sitkiewicz, J.M. Oliva, J.Z. Dávalos, R. Notario, A. Saiz-Lopez, D.R. Alcoba, O.B. Oña, D. Roca-Sanjuán; “Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth's atmosphere”. J. Chem. Phys. 145 (2016) 244304, 1-14. DOI:10.1063/1.4971856

 

manjavacasAlejandro Manjavacas Arévalo, a former PhD student at the IQFR, has been distinguished with the Young Investigator 2016 prize, granted jointly by the Spanish Physical Royal Society and the BBVA Foundation.
Dr Manjavaca, now at the New Mexico University (USA) as Associated Investigator, carried out his PhD research on “Light-matter interactions at nano-level” at this Institute, under the supervision of Prof. J. García Abajo. His doctoral dissertation, together with that of Dr. Luis Cerdán also from the IQFR, was distinguished with the “Premio Extraordinario 2012-2013” by the Complutense University of Madrid.

 

ERC alfonso saizAlfonso Saiz-Lopez, Research Scientist at CSIC and Head of the Link to the ERC press release in this Institute, has obtained an ERC Consolidator Grant 2016 funded with 2 M euros by the European Research Council for the 5-year project “Climate dimension of natural halogens in the Earth system: Past, present, future (CLIMAHAL)”.
Through an extremely competitive selection process, the ERC Consolidator Grants will fund 314 projects (24 in Spain) out of 2300 applications. The CLIMAHAL project will use a multidisciplinary approach including spectroscopic and kinetic methods, and theoretical modelling to determine for the first time how natural halogen molecules affect the climate of our planet in past, present and future scenarios.
The ERC Consolidator Grants open every year to support research of consolidated and exceptional scientists of any nationality and age. The ERC selects pioneering and high risk projects with ground-breaking ideas within their fields of research.

Link to the ERC press release

 

RNE

In the radio program released on 10.10.2016, current aspects of computational chemistry, from quantum chemistry to modeling of biochemical systems have been discussed. Scientific issues in the chemistry of boron have also been mentioned, from new materials to biological aspects, related to this particular element. Recent activities of the "Julio Palacios" Chair, as well as the work carried out by the IQFR library on the updating of the Chair website with scientific, academic, and bibliographic documentation of Julio Palacios, were also described..

 

 

magnetiteMagnetite is the material used to track the history of the Earth magnetic field. Thus its magnetism, and especially its changes with temperature, have attracted a long-standing interest. Magnetite undergoes several phase transitions, some purely magnetic, like the spin-reorientation transition (typically at 130-140K) where the magnetization changes direction, and others, like the Verwey transition, a metal-insulator transition due to a change in the crystal structure, from cubic to monoclinic. We have recently employed novel microscopy techniques to observe the changes of magnetic domains due to these transitions: one, spin-polarized low-energy electron microscopy (SPLEEM), of which there are four instruments in the world, in collaboration with Andreas K. Schmid and coworkers from the Berkeley National Laboratory, and the other, spin-resolved photoemission electron microscopy (spin-PEEM), of which there is currently only one instrument, at the Max Planck Insitute for Microstructure Physics (Halle), in collaboration with Christian Tusche. Upper left-hand figure: SPLEEM image of the magnetic domains below the Verwey temperature, color-coded for the orientation of the magnetization as shown in the circle below (1). Right-hand figure: spin-PEEM image (2) of the magnetization above (upper image) and below (lower image) the Verwey temperature. These techniques allowed us to obtain images with nm resolution of the magnetic domains below and above the transition temperature.

(1) Laura Martín-García, Arantzazu Mascaraque, Beatriz M. Pabón, Roland Bliem, Gareth S. Parkinson, Gong Chen (陈宫), Andreas K. Schmid, and Juan de la Figuera, "Spin reorientation transition on magnetite (001)", Phys. Rev. B 93 (2016) 134419, DOI:10.1103/PhysRevB.93.134419

(2) J. de la Figuera and C. Tusche, "The Verwey transition observed by spin-resolved photoemission electron microscopy", App. Surf. Sci. (2016), DOI:10.1016/j.apsusc.2016.05.140

 

Simposio Julio Palacios

Under the auspices of the "Julio Palacios" Chair, created by the Spanish National Research Council (CSIC) in 2015, the First "Julio Palacios" International Symposium will take place between 20th and 22nd July 2016 in the city of La Coruña (Spain). The symposium, of broad interest and with a multidisciplinary character, is intended for a general public and especially for university students. The main goal is to provide a meeting point and informative debate on the frontiers of modern science. Registration is free up to the venue capacity. Among the speakers, we can highlight Ignacio Cirac, a renowned theoretical physicist, Douglas Klein, a world-wide expert in mathematical chemistry, Ángel Carracedo, an expert in genomic medicine, or Harald Helfgott, the mathematician who recently proved the ternary Goldbach conjecture, an unsolved problem dated on 1742.

Julio Palacios (1891-1970), a physicist and Professor from The Central University in Madrid (nowadays Complutense University) and researcher in the Spanish National Research Council (CSIC), can be considered among the most relevant Spanish scientists. He was member of different institutions: President of the Spanish Royal Society of Physics and Chemistry, President of the Royal Academy of Exact, Physical and Natural Sciences and member of the Spanish Royal Academy (Spanish language) and of the Royal Academy of Medicine, among others.

More information in: jpalacios.iqfr.csic.es

 

MCS2016We are pleased to announce the sixth edition of the Macromolecular Crystallography School - MCS2016, to be held at the CBE (Department of Crystallography and Structural Biology) of the Institute of Physical-Chemistry "Rocasolano", CSIC (Spanish National Research Council), in Madrid, May 2016.

The MCS2016 is directed to 25 graduate students and/or researchers with some previous expertise in crystallography which need a deeper insight into most advanced crystallographic techniques to carry out their research projects. The school program covers aspects such as sample preparation, phasing, model building, crystallographic refinement, validation, and analysis of the structural results

 

 

 

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