Tag Archives: XChem

Fernando Martín, King Jaime I Prize in Basic Research

Fernando Martín, Full Professor at the Chemistry Department of the Universidad Autónoma de Madrid and researcher at IMDEA-Nanociencia and IFIMAC Condensed Matter Physics Center, has been awarded the King Jaime I Prize in Basic Research in its 2017 edition. The jury has recognized his role in the establishment of the theoretical foundations of attochemistry. This emerging scientific field aims at observing and manipulating the electronic motion in atoms and molecules in their natural time scale, the attosecond (10-18 seconds), so as to control the chemical properties of substances and modify their natural behaviour. Although the first steps in this new scientific field date back only a decade ago, it is expected to become a multidisciplinary tool with numerous applications in chemistry, physics or biology, for example, to control the evolution of a chemical reaction, obtain images of charge transfer processes in individual molecules or influence the biological response to radiation, whether desired or undesired.

The demonstration that attosecond science can have a large impact in chemistry came in 2014, when, with the help of sophisticated computational modelling, it was shown (Science 346, 336) that experiments in which the amino acid phenylalanine is irradiated with attosecond laser pulses are indeed able to monitor the movement of electrons, and hence to modify the properties and chemical behaviour of the molecule.

According to the award-winning, the next steps in this field point to the use of attosecond techniques to prevent undesired chemical reactions, as those biological processes leading to adverse effects or, conversely, to induce chemical reactions that are currently impossible, which could lead to the production of new substances or materials. According to a recent article (Chemical Reviews, DOI: 10.1021/acs.chemrev.6b00453), the measurement and control of electronic motion in complex molecular structures is a formidable challenge that must be tackled in a multidisciplinary way, including intensive theoretical modelling in supercomputers, and may have a strong impact In chemistry for years to come.

King Jaime I Prizes

The Rey Jaime I Award recognizes researchers whose work is highly significant and has been developed for the most part in Spain. Throughout its 28 editions, it has been awarded to more than 100 researchers, the most important figures of the scientific, technological and entrepreneurial world of Spain. Many of the winners have received, during their careers, other relevant national and international awards.

Fernando Martín was born in Madrid, Spain, in 1961. He graduated in Chemistry in 1984 and Physics in 1986 at the Universidad Autónoma de Madrid. He received his Ph.D. at the same university in 1986. He completed his postdoctoral studies at the University of Bordeaux (1988), the Université de Paris VI (1989–1990), and the Univesity of Chicago (1995–1996). He has been Full Profesor at the Universidad Autónoma de Madrid since 2005. He obtained the national research price Rey Juan Carlos I on 2000 and the prize of the Spanish Royal Society of Chemistry in 2010. He is currently Chair of the “Cátedra UAM-Fujitsu” on Scientific Computing and Big Data.

His research focuses on the theoretical modelling of photoexcitation and photoionization of atomic and molecular systems induced by synchrotron radiation and ultrashort laser pulses, as well as that of complex molecular systems, isolated or deposited on surfaces. He has published almost 400 articles, and since 2011, he has been the recipient of an Advanced Grant of the European Research Council to lead a project focused on the development of computational tools for the study of processes that occur in the femto- and atto-second timescales (XCHEM).

In the last years, his research group (https://campusys.qui.uam.es/) has attracted significant funding from the European Union (projects ERC-AdG- 290853 XCHEM, COST Action CM0702, MCA-ITN- 264951 CORINF y MSCA-EJD-642294 TCCM, MCA-RIG- 268284 ATTOTREND) and national programs funded through MICINN, MINECO and the AEI (projects FIS-2016-77889-R, FIS-2013-42002-R, FIS-2010-15127 and PIM2010EEC-00751-ERA-Chemistry), which has allowed him to establish what is perhaps the reference research group in Europe in the area of “Theoretical Attochemistry”.

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Article by F. Martin and R. A. Matute at Spanish journal of physics

Fernando Martín (Professor at Universidad Autonoma de Madrid and Principal Investigator of XCHEM project) and Ricardo A. Matute (postdoctoral researcher in the team of the awarded Arieh Warshel, at Southern California University) reflect on the events which have led to the award of the Nobel Prize in Chemistry to three computational chemists (Martin Karplus, Michael Levitt, Arieh Warshel) for the development of multiscale models for complex chemical systems.

The recent contributions of Computational Chemistry to the interpretation of experimental results from all areas of chemistry has been enormous, and the 2013 Nobel Prize in Chemistry is a great recognition of the discipline.

The development of Computational Chemistry has been boosted by recent progress in High Performance Computing (HPC). In Spain, this kind of calculations can be done on supercomputers of the Spanish Supercomputing Network, as Mare Nostrum in Barcelona, ​​or XCHEM supercomputer at the Autonomous University of Madrid (see figure). XCHEM supercomputer has been funded by the European Research Council through the program Advanced Grants.

Read the article (susbscribers only) [Link]

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Public conference on Attochemistry by Fernando Martín

The Conference: “Attochemistry: filming electrons motion”, by Fernando Martín held at  Ateneo Científico, Literario y Artístico de Madrid was announced in several web sites (UAM, Sciences Faculty, IMDEA-Nanociencia, Nano-Madrid project, Madri+d Foundation).

Fernando Martin talked about recent technological advances that have led to the production of attosecond lasers and and to the first applications, both theoretical and experimental, to study the motion of electrons in atoms and molecules, with special emphasis on those that have been developed within the frame of XCHEM project at Universidad Autónoma de Madrid.

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Conference on Attochemistry (Ateneo de Madrid)

Fernando Martin will give a talk about recent technological advances that have led to the production of attosecond lasers and first applications, both theoretical and experimental, to study the motion of electrons in atoms and molecules, with special emphasis on those that have been developed within the frame of XCHEM project at Universidad Autónoma de Madrid.

The Conference will be directed to any kind of audiences.

More details here: http://www.ateneodemadrid.com/index.php/esl/El-Ateneo/Organizacion-Interna/Secciones/Seccion-de-Ciencia-y-Tecnologia

Abstract: [Download]

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Fernando Martin’s lecture at Official ITAMP YouTube Channel

Fernando Martin’s lecture “A molecular interferometer to decode electron and nuclear dynamics in attosecond XUV pump-probe spectroscopy”, during the workshop of “Ultrafast atomic and molecular physics with cutting-edge light sources: New opportunities and challenges“,  joint with the Institute for Theoretical, Atomic and Molecular and Optical Physics, Harvard-Smithsonian Center for Astrophysics, Cambridge, Massachusetts at Kansas State University, Manhattan, Kansas on November 4-6. 2013, can be watched at the Official ITAMP YouTube Channel.

Watch the talk

 

 

 

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El País – Experiments in Supercomputers

Article by Fernando Martín on the recently awarded Nobel Prize in Chemistry to  three computational chemists (Martin Karplus, Michael Levitt, Arieh Warshel) for the development of multiscale models for complex chemical systems.

Fernando Martin explains how experiments in Chemistry, Physics or Biology can also be carried out in supercomputers, as its group does in XCHEM spercomputer.

The Article appeared in the printed edition of the spanish national newspaper, El País (see image) and its digital edition.

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XCHEM as Intel and Fujitsu Case Study

Fujitsu and Intel have published the case of XCHEM supercomputer as a success story:

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XChem supercomputer and hosting facilities Inauguration Day.

A FUJITSU supercomputer, equipped with the last generation of Intel® Xeon® E5-2670 processors, and a processing capacity of 27 teraflops, has been acquired to carry out the project.

Date: Thursday, May 17, 2012 10 h.

Place: Salón de actos del módulo 8, 2ª planta. Facultad de Ciencias. Universidad Autónoma de Madrid. Campus de Cantoblanco.

Program:

  • 10:00 Inauguration: José Dorronsoro. Vice-Rector for Innovation, Transfer and Technology
  • 10:05 Presentation of the new infrastructures of the UAM Computing Center and services offered: Alberto Luna, CC-UAM Director.
  • 10:20 PLASMONANOQUANTA project: D. Francisco José García Vidal.
  • 10:40 Biomol Informatics, S.L.: D. Paulino Gómez Puertas.
  • 11:00 XCHEM project: D. Fernando Martín García.
  • 11:20 Guided Visit to the Computing Center.
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XChem supercomputer inauguration

Today we have inaugurated XChem supercomputer and its hosting facilities at UAM.

The researchers Fernando Martín and Francisco José García Vidal, both awarded with a 2011-ERC-Advanced Grant have presented today the new Fujitsu supercomputers acquired to carry out their projects. Both computers have been funded by the European Research Council and will be hosted and maintained by the UAM-Scientific Computing Center.

The event has been chaired by José Dorronsoro, Vice-Rector for Innovation, Transfer and Technology at Universidad Autónoma de Madrid, with the participation of Nuria Fernández Monsalve, Vice-Rector for Research, and the Director of UAM-Computing Center, Alberto Luna, who presented its renovated infrastructures.

The two 2011-ERC-AdG awardees presented their funded projects and explained how super-computation is needed to carry out them. PLASMONANOQUANTA project (led by Prof. F.J. García Vidal), aims to work in depth along three ground-breaking lines of research that are at the cutting edge of the current research in Plasmonics: (i) Non-linear phenomena and Plasmonic lasing; (ii) Transformation Optics for Plasmonics and (iii) Quantum Plasmonics

XCHEM project (led by Prof. F. Martín) aims at studying the electronic and coupled electronic-nuclear dynamics in complex molecules at the attosecond or few-femtosecond time-scales, developing concepts and accurate theoretical tools to interpret the new generation of time-resolved experiments and to achieve ultrafast electronic control in chemistry.

The event finished with a guided visit to the UAM-Computation Center.

 

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XChem project has been launched!

Today, January 1, 2012, starts up the research project led by the Prof. Dr. Fernando Martín.

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