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New Physics Gateway

A number of atomic, molecular, and optical science (AMOS) research groups around the world have banded together to create the Atomic, Molecular, and Optical Science (AMOS) Gateway project with help from XSEDE. This gateway makes a subset of their codes available in a form that enables the larger AMOS community to use them for their own purposes. 

PI Dr. Barry Schneider of NIST sought XSEDE as a “natural avenue” for developing the gateway. Through XSEDE allocations, including computational resources and ECSS support to create and deploy the gateway, the AMOS gateway now makes 11 (and counting) codes available for use by the larger AMOS community.

These codes are employed to help model problems in physics, and chemistry that have applications to fusion, astrophysics, quantum simulators, the etching of computer chips, and real-world devices that we all depend upon, such as fluorescent light bulbs. The gateway is also being utilized to teach atomic physics to students, which provides them with basic knowledge of AMOS and an invaluable hands-on learning experience. 

This work has been presented at PEARC19PEARC20, and is available on the arXiv. More info: https://www.xsede.org/-/xsede-helps-develop-new-physics-gateway

 

Direct observation of electronic motion in complex molecules

Real-space subfemtosecond imaging of quantum electronic coherences in molecules
Manish Garg***, Alberto Martin-Jimenez, Michele Pisarra**, Yang Luo, Fernando Martín*, and Klaus Kern, Nature Photonics (2021) https://doi.org/10.1038/s41566-021-00929-1
*Fernando Martín, Universidad Autónoma de Madrid, IfiMAC Condensed Matter Physics Center and IMDEA Nanoscience.
**Michele Pisarra, IMDEA Nanoscience (now at INFN, Italy)
***Manish Garg, Alberto Martín-Jiménez, Yang Luo and Klaus Kern, Max Planck Institute, Stuttgart (DE).

Tracking electron motion in molecules is the key to understanding and controlling chemical transformations. Contemporary techniques in attosecond science are able to generate and trace the consequences of this motion in real time, but not in real space. Scanning tunnelling microscopy, on the other hand, can locally probe the valence electron density in molecules, but cannot alone provide dynamical information at this ultrafast timescale. Here we show that, by combining scanning tunnelling microscopy and attosecond technologies, quantum electronic coherences induced in molecules by <6-fs-long carrier-envelope-phase-stable near-infrared laser pulses can be directly visualized at ångström-scale spatial and subfemtosecond temporal resolutions. We demonstrate concurrent real-space and -time imaging of coherences involving the valence orbitals of perylenetetracarboxylic dianhydride molecules, and full control over the population of the involved orbitals. This approach opens the way to the unambiguous observation and manipulation of electron dynamics in complex molecular systems.

More info:
https://attochem.qui.uam.es/?p=2580
https://www.nature.com/articles/s41566-021-00929-1

Acknowledgements: The research leading to this work has been carried out within the framework of the COST Action CA18222 (AttoChem), funded by the European Cooperation in Science and Technology (www.cost.eu). It has been partially funded by MCIN/ AEI /10.13039/501100011033 (grant ref. PID2019-105458RB-I00) and the Comunidad de Madrid (project Y2018/NMT-5028, FULMATEN-CM, co-funded at 50% by the European Social Fund of the Community of Madrid).

 

 

 

Grants to study Theoretical Chemistry and Computational Chemistry (TCCM) Master

The Erasmus Mundus Master in Theoretical Chemistry and Computational Modeling -TCCM- (www.emtccm.org <http://www.emtccm.org/>) offers 25 grants to study theoretical chemistry in one of the nine Universities of the TCCM consortium  (Autonomous University of Madrid, Barcelona, ​​Valencia, Paul Sabatier-Toulouse, Sorbonne-Paris, Leuven, Groningen, Perugia or Trieste) and involves 32 other international partners (Universities, Supercomputing Centers and Companies) from inside and outside Europe where students can also do  mobilities related with the research in their master theses.

These grants represent a great opportunity to start a scientific career in Europe. They are well-funded scholarships (1000 euros / month, plus tuition fees, medical insurance, installation and mobility) and cover the two years of the master.

We will really appreciate if you can distribute this information to your students and/or collaborators. Students in the last year or having finished their degree in Chemistry, Physics or related areas can apply to this call.  Deadline for applications is February 28th.

All relevant information about the grants can be found in the master web page:            https://www.emtccm.org/scholarship-call/  or in the following leaflet.

Mailbox for more information: emtccm@uam.es.

 

School on New Computational Methods for Attosecond Molecular Processes

Registration to the ZCAM-COST AttoChem school on “New Computational Methods for Attosecond Molecular Processes” that will take place from 22 to 26 March 2021 is now open at https://www.cecam.org/workshop-details/1058. Registration is free and should be done by 28 February 2021. Due to the pandemic, the school will be entirely online. Please notice that we can only accept a limited number of participants for the training session, so reserve your place as soon as possible. To register, please, follow the link https://www.cecam.org/workshop-details/1058 and click on the “ Participate” tab.

The purpose of this school is to introduce state-of-the-art ab-initio, hybrid and TDDFT numerical methods that can cope with ultra-fast dynamics in the electronic continuum of molecules, with an emphasis on unbound states in strong-fields and on the need to go beyond single-active-electron models to properly account for electron correlation. The course is directed to advanced master students, PhD students and young post-doctoral researchers in theoretical atomic and molecular physics, theoretical chemistry, quantum optics and applied mathematics, with an interest in using and developing new computational tools for the description of attosecond electron dynamics in systems of chemical interest.

The school will be organized in 5 theoretical sessions and 5 practical sessions. The teachers participating in this training will be: Alberto Castro (BIFI, Zaragoza), Jesús González-Vázquez (Autonomous University of Madrid), Mikhail Ivanov (Max Born Institute, Berlin), Fernando Martín (Autonomous University of Madrid), Felipe Morales (Max Born Institute, Berlin), Alicia Palacios (Autonomous University of Madrid), Serguei Patchkovskii (Max Born Institute, Berlin), Armin Scrinzi (Ludwig-Maximilians University Munich), and Olga Smirnova (Max Born Institute, Berlin). The detailed program can be found here https://attochem.qui.uam.es/wp-content/uploads/2021/01/schedule-2.pdf.

The school is co-organised by the AttoChem COST Action. COST is supported by the EU Framework Programme Horizon 2020. More information at https://www.cost.eu/actions/CA18222.

 

TOMATTO project awarded with an ERC Synergy Grant

Today, 5 November 2020, the European Research Council (ERC) has announced that the project TOMATTO – “The ultimate time scale in organic molecular opto-electronics, the attosecond”, led by Fernando Martín (IMDEA Nanoscience and Universidad Autonoma de Madrid), Mauro Nisoli (Politecnico di Milano) and Nazario Martín (Universidad Complutense de Madrid) has been awarded a Synergy Grant that amounts to almost 12 million euros for the next 6 years.

The ultra-fast motion of electrons induced by the interaction with light is the basis of the conversion of solar energy into electrical energy and plays a crucial role in fundamental processes in Nature such as photosynthesis, the transport of signals in biological molecules, the mechanisms of DNA damage, and many others. The common denominator in all these processes is the absorption of light and the generation of microscopic electric currents. What happens inside the individual molecules immediately after the interaction with light is still a mystery, because light initiates events that evolve on extremely short time scales, of the order of attoseconds (i.e. of a few billionths of billionths of a second).

TOMATTO, which will be developed by a team of experts in laser technologies, the synthesis of new organic materials and computational methods, aims at filming the motion of electrons induced by light in molecules, with an unprecedented temporal resolution, with the aim of designing molecular materials with improved opto-electronic properties. To do this, a new attosecond laboratory at the forefront of the international arena will be built at the Attosecond Research Center (www.attosecond.fisi.polimi.it) of the Politecnico di Milano, a new supercomputer incorporating the latest advancements in hardware and software developments will be installed at the Computer Center of the Universidad Autónoma de Madrid, and new opto-electronic organic materials, with still unforeseen capabilities, will be synthesized at Complutense University.The project synergistically combines the development of innovative laser technologies and new measurement methods with extreme time resolution, with the most advanced methods of organic synthesis and computational modeling. “Understanding how light interacts with matter on the attosecond time scale – says Fernando Martín- and how the ultra-rapid motion of electrons depends on the molecular structure, are in themselves extremely important scientific objectives. The ability to understand and control these processes on the time scale of attoseconds offers the possibility of opening up new research fields beyond the scope of the project. In particular, we foresee important applications to the study of light-guided processes in a variety of both natural and artificial structures, ranging from systems of biological interest, to advanced materials with new functionalities. TOMATTO has the potential to lead to important and not easily predictable discoveries and advances: a typical example of high-risk high-gain research ”.

For more information, we refer you to:
ERC press release: https://erc.europa.eu/news/erc-2020-synergy-grants-results
UAM news: El catedrático de Química de la UAM Fernando Martín, obtiene una ERC Synergy Grant
IFIMAC news: https://www.ifimac.uam.es/prof-fernando-martin-ifimac-researcher-has-been-awarded-a-synergy-grant/
IMDEA news: http://www.nanoscience.imdea.org/home-en/news/item/tomatto-project
RSEQ news: https://rseq.org/seis-miembros-de-la-rseq-reconocidos-con-las-erc-synergy-grant/
Attosecond Research Center (Polimi): http://www.attosecond.fisi.polimi.it/prof-mauro-nisoli-awarded-an-erc-synergy-grant/
UCM: https://www.ucm.es/ivan-lopez-montero-y-nazario-martin-leon,-entre-los-investigadores-seleccionados-en-las-synergy-grants-2020

 

Polypeptide formation in clusters of β-alanine amino acids by single ion impact

The formation of peptide bonds by energetic processing of amino acids is an important step towards the formation of biologically relevant molecules. As amino acids are present in space, scenarios have been developed to identify the roots of life on Earth, either by processes occurring in outer space or on Earth itself. We study the formation of peptide bonds in single collisions of low-energy He2+ ions (α-particles) with loosely bound clusters of β-alanine molecules at impact energies typical for solar wind. Experimental fragmentation mass spectra produced by collisions are compared with results of molecular dynamics simulations and an exhaustive exploration of potential energy surfaces. We show that peptide bonds are efficiently formed by water molecule emission, leading to the formation of up to tetrapeptide. The present results show that a plausible route to polypeptides formation in space is the collision of energetic ions with small clusters of amino acids.See full text here:

  • Rousseau*, D.G. Piekarski, M. Capron, A. Domaracka, L. Adoui, F. Martín, M. Alcamí, S. Díaz-Tendero* and B.A. Huber
    Polypeptide formation in clusters of β-alanine amino acids by single ion impact
    Nature Communications 11, 3818 (2020)
    https://doi.org/10.1038/s41467-020-17653-z
 

IDEAS project is awarded with an ERC Advanced Grant

The UAM professor Fernando Martín, from the Department of Chemistry of the Faculty of Sciences has obtained funding from the European Research Council to develop the IDEAS project (Imaging, Decoherence and AttoSecond probing of ionization-induced charge migration in molecules)

The European Research Council (ERC) has selected the “Imaging, Decoherence and AttoSecond probing of ionization-induced charge migration in molecules” (IDEAS) project, led by the Professor of Physical Chemistry at the Autonomous University of Madrid ( UAM), Fernando Martín, to be financed by the ERC Advanced Grant program. It is the second time that the CampuS group receives one of these grants.

This project is one of the 82 projects in the category of Physical Sciences and Engineering that the ERC is going to finance this year 2020. According to the leading researcher its objective is to understand, and eventually predict, the first stages of charge migration processes in complex molecules, occurring in the time range of attoseconds (10-18 seconds). To do this, the team will have to develop and validate the theoretical methodology necessary to describe the effects that such migration produces experimentally, with the additional complication that existing techniques for simple atoms and simple molecules are not trivially extensible for complex ones.

The computational codes to be developed within the IDEAS project will provide a description of ionization and charge migration in relatively complex molecules, with a level of detail unprecedented to date. This is an essential step for the establishment and consolidation of attosecond science as a discipline that, beyond revolutionizing our basic knowledge of the electronic processes that occur in matter, allows addressing problems of practical interest in physics and chemistry.

Obtaining this ERC grant will boost the research that we have been developing in our group in recent years and, in particular, will allow us to continue advancing in the development of new attosecond experiments aimed at understanding and controlling chemical processes in a time scale inaccessible to date. This could allow us to generate more efficient charge transfer processes than those currently used in, for example, optoelectronic and photovoltaic devices. In addition, the project will reinforce the investigations carried out within the framework of the European CA18222 Action (AttoChem) that we coordinate from the Autonomous University of Madrid ”, explained Professor Martín.

FERNANDO MARTÍN GARCÍA graduated in Chemical Sciences (Quantum Chemistry specialty) in 1984 and in Physical Sciences (Theoretical Physics specialty) in 1986 at the Autonomous University of Madrid. He obtained his doctorate at that university in 1986 and obtained the extraordinary doctorate award. Subsequently, he completed postdoctoral stays at the Université de Bordeaux I (1988), the Université de Paris VI (1989-1990) and the University of Chicago (1995-1996). He has been Full Professor at the Autonomous University of Madrid from 1993 to 2005 and, since then, Professor of the same in the area of ​​Physical Chemistry.
His research work has focused mainly on the theoretical and computational modeling of photoexcitation and photoionization processes in atomic and molecular systems induced by synchrotron radiation and ultrashort laser pulses with femto- and atosecond durations, as well as in the theoretical study and prediction of properties of materials and nano-objects, of complex molecular systems, aggregates and fullerenes, isolated or deposited on metallic and non-metallic surfaces. All of this, in close collaboration with prestigious Spanish and European experimental groups.
He has directed 24 doctoral theses, is co-author of several scientific codes (XChem, FullFun, M3C), and has published nearly 500 articles, among which several stand out in the journals Science, Nature, Chemical Reviews, Nature Chemistry, Nature Physics, Nature Photonics, Nature Communications, Proceedings of the National Academy of Science, Physical Review Letters, Angewandte Chemie, Journal of the American Chemical Society, ACS Nano, Advanced Materials, Small, Nano Letters, as well as various reviews and book chapters.
He has also received numerous awards, including the Rey Juan Carlos I National Research Prize (2000); the prize from the Royal Spanish Society of Chemistry in Physical Chemistry (2010), the Advanced Grant XCHEM from the European Research Council (2011), and the Rey Jamie I Prize in Basic Research (2017). He has been the coordinator of two COST Actions for European cooperation, the first between 2008 and 2012 (CUPSFEL, CM0702) and the second, mentioned above, in attosecond chemistry, from 2019 to 2023 (AttoChem, CA18222).

The European Research Council (ERC) is the main European funding organization for excellent frontier research and is part of the Horizon 2020 research and innovation program. Each year, it selects and funds the best creative researchers of any nationality and age to execute projects carried out in Europe. In this year’s call, researchers and teachers from 26 nationalities have been selected. Germany, the United Kingdom and France are the countries with the highest number of projects in a classification in which Spain ranks sixth, with 14 selected. In total, 450 million euros will be allocated to finance the 185 researchers who have won some of the grants from this call.

As explained in a statement by the promoters of this European initiative, these research projects will not only help to strengthen the European knowledge base, but will also allow the creation of 1,800 new jobs for postdoctoral researchers, doctoral students and other related jobs.

For more information, we refer you to:
ERC press release: https://erc.europa.eu/news/erc-2019-advanced-grants-results
H2020 in Spain, official website: https://eshorizonte2020.es/ciencia-excelente/consejo-europeo-de-investigacion-erc/noticias/resultados-convocatoria-advanced-grants-2019
UAM press release: See here 

 

INPhiNIT fellowship programme – 2020 call

The 2020 call of INPhiNIT doctoral fellowship programme, funded by “la Caixa”, is now open. Campus theoretical group is willing to host students who get a fellowship in any of its modalities:

  • INPhINIT-Incoming: There are 35 phd fellowships directed to students NOT having resided in Spain for more than 12 months in the last 3 years. Deadline: 4/02/2020.
    Research topic offered by Campus group (If selected, the student should join the IFIMAC – UAM Condensed Matter Physics Center, accredited with the Spanish Seal of Excellence María de Maeztu):

  • INPhINIT-Retaining: 30 phd fellowships to develop the doctorate in any field and any center. Requirements: have resided in Spain for more than 12 months in the last 3 years. Deadline: 26/02/2020.
    Campus group is active in several research lines. If selected, the student can join either the IFIMAC – UAM Condensed Matter Physics Center (with the María de Maeztu Seal of Excellence), the Universidad Autonoma de Madrid (UAM+CSIC Campus of Excellece), or IMDEA-Nanoscience (Severo Ochoa Seal of Excellence):

 INPhINIT fellowships have a duration of 3 years and are foreseen to start by October 2020; they offer a competitive salary, interdisciplinary training activities, short stays, a mentoring programme and dissemination and socialization activities.

If interested, you may contact us at campus.theorygroup@uam.es to widen information on the research project.

 

Time-resolved Molecular Dynamics of Single and Double Hydrogen Migration in Ethanol

Molecular movie snapshots. Movie frames representing the evolution of the ethanol dication along typical trajectories leading to the three precursor channels: a) H+ + C2H5O+, b) H2O+ + C2H4+ and c) H3O+ + C2H3+ for the triple coincidence channel H+ + H2O+ + C2H3+.

Molecular movie snapshots. Movie frames representing the evolution of the ethanol dication along typical trajectories leading to the three precursor channels: a) H+ + C2H5O+, b) H2O+ + C2H4+ and c) H3O+ + C2H3+ for the triple coincidence channel H+ + H2O+ + C2H3+.

Article: published in Nature Communications by Sergio Díaz-Tendero and Fernando Martín, IFIMAC researchers, in collaboration with the group of Nora Berrah, Univ. Connecticut, USA.

Being the lightest, most mobile atom that exists, hydrogen plays an important role in the chemistry of hydrocarbons, proteins and peptides and most biomolecules. Hydrogen can undergo transfer, exchange and migration processes, having considerable impact on the chemical behavior of these molecules. Although much has been learned about reaction dynamics involving one hydrogen atom, less is known about those processes where two or more hydrogen atoms participate. Here we show that single and double hydrogen migrations occurring in ethanol cations and dications take place within a few hundred fs to ps, using a 3D imaging and laser pump-probe technique. For double hydrogen migration, the hydrogens are not correlated, with the second hydrogen migration promoting the breakup of the C–O bond. The probability of double hydrogen migration is quite significant, suggesting that double hydrogen migration plays a more important role than generally assumed. The conclusions are supported by state-of-the-art molecular dynamics calculations.

This work was funded by the National Science Foundation under award No. 1700551, the MINECO projects FIS2016-77889-R and CTQ2016- 76061-P, ‘Severo Ochoa’ Programme for Centres of Excellence in R&D (SEV-2016-0686) and ‘María de Maeztu’ Programme for Units of Excellence in R&D (MDM-2014-0377). We acknowledge the generous allocation of computer time at the Centro de Computación Científica at the Universidad Autónoma de Madrid (CCC-UAM). S.D.-T. gratefully acknowledges the “Ramón y Cajal” program (RYC-2010-07019) of the Spanish Ministerio de Educación y Ciencia. We thank Todd Martinez and Daniel Rolles for helpful discussions. [Full article]

References

  1. Time-resolved molecular dynamics of single and double hydrogen migration in ethanol, Nora G. Kling, S. Díaz-Tendero, R. Obaid, M. R. Disla, H. Xiong, M. Sundberg, S. D. Khosravi, M. Davino, P. Drach, A. M. Carroll, T. Osipov, F. Martín & N. Berrah, Nature Communicationsvolume 10, Article number: 2813 (2019). [URL]

 

 

INPhiNIT fellowship programme – 2019 call

The 2019 call of INPhiNIT doctoral fellowship programme, funded by “la Caixa”, has been just launched: https://obrasociallacaixa.org/en/investigacion-y-becas/programa-de-becas-de-posgrado/inphinit/incoming

Campus theoretical group is willing to host students who get a fellowship in any of its modalities:

  • INPhINIT-Incoming: There are 35 phd fellowships directed to students NOT having resided in the country of the host institution for more than 12 months in the last 3 years.  Focused on STEM disciplines. If selected, students should join a Research Centre accredited with a Spanish or Portuguese Seal of Excellence (as Severo Ochoa, María de Maeztu, etc). Deadline: 6/02/2019.
    Research topics offered by Campus group are (https://hosts.lacaixafellowships.org/finder#1):

    • Ultrafast molecular dynamics induced by attosecond pulses (Prof. Fernando Martín García)
    • Theoretical Attosecond Electron Dynamics: from biomolecules to solids (Prof. Fernando Martín García)
    • Graphene-based materials: Exploring new physical properties based on theoretical simulations (Dr. Cristina Diaz Blanco)
    • Chemical-physics properties of new 2D materials (Prof. Fernando Martín García)
  • INPhINIT-Retaining: 30 phd fellowships to develop the doctorate in any field and any center in Spain or Portugal. Requirements: have resided in the country of the host institution for more than 12 months in the last 3 years. Deadline: 27/02/2019.

 INPhINIT fellowships have a duration of 3 years and are foreseen to start by October 2019; they offer a competitive salary, interdisciplinary training activities, short stays, a mentoring programme and dissemination and socialization activities.

If interested, you may contact us at campus.theorygroup@uam.es to widen information on the research projects offered.

 

XChem code

FullFun Code

M3C Code

AttoChem COST Action

TOMATTO ERC

XChem project

Attotrend project

FULMATEN-CM

Master

Our group belongs to the Erasmus Mundus European program, which offers opportunities to obtain a master to European and non-European students. More details in Jobs.

 

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