News from FZU

Recently scientists all over the world have been examining components of ever smaller, virtually molecular dimensions. An international team from the Institute of Physics of the Czech Academy of Sciences and the Tokyo Institute of Technology has developed a new method which will contribute to the miniaturization of electric circuits in electronics. They have published their discovery in the prestigious scientific journal Chemical Science.

When examining the properties of molecules potentially useable in miniature circuits, scientists encounter a number of problems. One of them is understanding the configuration of molecule contacts with the metal surfaces of electrodes that influences important properties of junctions, e.g. their conductance. The international team established in collaboration between the Institute of Physics of the Czech Academy of Sciences and the Tokyo Institute of Technology has managed to significantly contribute to addressing this obstacle.

“The new method will enable to check the geometry of the interface between metal electrodes and a molecule. We have thus taken a step towards overcoming one of the main challenges in the realization of stable and reproducible single molecule circuits,” says the leader of the Czech team from the Department of Thin Films and Nanostructures of the Institute of Physics Héctor Vázquez. “The success has been achieved in collaboration with our Japanese colleagues whose measurements we have identified with specific types of bond using numerical simulations. It is the combination of different techniques that forms the basis of the successful new method.”

Fig. 1. Experimental setup where there are two golden electrodes linked by a single “conduction” molecule (a single molecule junction).

The linking of the molecule to source and drain electrodes is done via chemical bonds established between linking functional groups on a molecule (linkers) and atoms of golden electrodes. The properties of the junction (including the important conductance) are strongly affected by the details of the bonding geometry. This is particularly relevant for the most commonly used linkers containing sulphur.

This geometry, however, changes quickly in the conditions under which experiments are conducted most frequently – in solution or in ambient conditions, and at room temperature – and cannot be detected easily. The changes in geometry then lead to significant variations (up to 2 orders of magnitude) in conductance of the junction and thus significantly impede the investigation of molecule suitability for the use in microelectronics.

Through the combination of different techniques, the scientists managed to distinguish between three binding configurations of a molecule (see Fig. 2) – bridge, hollow or atop conformations.

Fig. 2. Simulation of three stable binding configurations of a molecule (from the left– bridge, hollow or atop conformations).

The group of Manabu Kiguchi at the Tokyo Institute of Technology performed simultaneous surface enhanced Raman scattering and current-voltage measurements. The group of Héctor Vázquez at the Institute of Physics carried out density functional theory (DFT) based simulations. Variations in conductance and in Raman frequencies characteristic of the molecule measured experimentally were thus matched to specific configurations. By applying a small voltage, the scientists also managed to induce transitions between the different binding sites.

Based on article “Identifying the molecular adsorption site of a single molecule junction through combined Raman and conductance studies”, published in Chemical Science, Issue 25, 2019. Authors of the study:

Satoshi Kaneko1, Enrique Montes2, Sho Suzuki1, Shintaro Fujii1, Tomoaki Nishino1, Kazuhito Tsukagoshi3, Katsuyoshi Ikeda4, Hideaki Kano5, Hisao Nakamura6, Héctor Vázquez2 and Manabu Kiguchi1

Chem. Sci. 10, 6261-6269 (2019), DOI: 10.1039/C9SC00701F
1Department of Chemistry, School of Science, Tokyo Institute of Technology, 2-12-1 W4-10 Ookayama, Meguro-ku, Tokyo 152-8511, Japan.
2Institute of Physics, Czech Academy of Sciences, Cukrovarnická 10, Prague CZ-162 00, Czech Republic.
3International Center for Materials Nanoarchitectonics, National Institute for Materials Science, Tsukuba, Ibaraki 305-0044, Japan.
4Graduate School of Engineering, Nagoya Institute of Technology, Gokiso, Showa, Nagoya 466-8555, Japan.
5Institute of Applied Physics, University of Tsukuba Tennodai 1-1-1, Tsukuba 305-8573, Japan.
6CD-FMat, National Institute of Advanced Industrial Science and Technology (AIST), Central 2, Umezono 1-1-1, Tsukuba, Ibaraki 305-8568, Japan.

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On July 1st 2019, 36 research institutions from nine countries officially signed the agreement for the creation of a new international R&D collaboration for a future wide field-of-view gamma ray observatory in the southern hemisphere. The founding countries of the newly created Southern Wide field-of-view Gamma-ray Observatory (SWGO) are Argentina, Brazil, Czech Republic, Germany, Italy, Mexico, Portugal, the United Kingdom and the United States of America, creating a world-wide community around the project. SWGO unifies different communities that were already involved in R&D in this field. The signature of the agreement comes after a successful meeting of the scientists from the different countries, held in Lisbon in May.

The new observatory is planned to be installed in the Andes, at an altitude above 4.4 km, to detect the highest energy gamma rays — particles of light billion or trillions of times more energetic than visible light. It will probe the most extreme phenomena and environments to address some of the most compelling questions about our Universe, from the origin of high-energy cosmic rays to searching for dark matter particles and for deviations from Einstein’s theory of relativity. Its location in the southern hemisphere will allow the most interesting region of our galaxy to be observed directly, in particularly the Galactic Centre, hosting a black hole four million times the mass of the sun. Wide field-of-view observations are ideal to search for transient sources but also to search for very extended emission regions, including the ‘Fermi Bubbles’ or annihilating dark matter, as well as to discover unexpected phenomena.

”The new observatory will be a powerful time-variability explorer, filling an empty space in the global multi-messenger network of gravitational, electromagnetic and neutrino observatories. It will also be able to issue alerts and be fully complementary to the next generation imaging atmospheric Cherenkov telescope array, CTA”, explains Jakub Vícha from the Institute of Physics of the Czech Academy of Sciences, the country representative of the Czech Republic.

Gamma-ray sky image as seen by the (current) HAWC and (future) SWGO observatories (Credits: Richard White, MPIK).

The baseline for the new observatory will be the approach of the current ground-based gamma-ray detectors, namely HAWC in Mexico and LHAASO in China. In particular, water Cherenkov detectors will be used to sample the particle showers produced by gamma rays in the atmosphere, by recording the light produced when particles pass through tanks full of purified water. New layouts and technologies will however be explored in order to increase the sensitivity and lower the energy threshold of the observatory.

The first very-high-energy gamma-ray emission was observed only 30 years ago, from the Crab Nebula. Hundreds of sources have been discovered since then at these extreme energies. Many extragalactic and some galactic sources present variability, and the duration of flares and transients can be days, hours, minutes or even just a few seconds. The study of these phenomena requires instruments such as SWGO, able to monitor in a continuous way large portions of the sky, sensitive to energies above the reach of satellite-based experiments, and operating in a multi-messenger context: able to alert and to follow up on neutrino and gravitational wave detections as well as other photon observatories.

Direct detection of primary gamma-rays is only possible with satellite-based detectors, such as Fermi. However, the cost of space technology limits the size of satellite-borne detectors, and thus their sensitivity, as fluxes become too small at higher energies. In the atmosphere, gammas interact creating a shower of particles. These showers can be studied in observatories of two complementary types: imaging atmospheric Cherenkov telescopes, pointing instruments such as CTA, and high altitude air shower arrays, such as SWGO. Cherenkov telescopes are highly sensitive pointing detectors, with high precision but limited duty cycle and narrow field-of-view, benefiting from pointing alerts provided by complementary observatories. Wide field-of-view observations from the ground have the highest energy reach, and are ideal to search for transient sources and for emissions from very extended regions of the sky.

Illustration of the complementary detection techniques of high-energy gamma rays on ground (Credits: A. Albert et al.).

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Scientists from the Institute of Physics of the Czech Academy of Sciences (FZU), University of Chemical Technology and Zentiva published an article on new ways of exploitation of electron diffraction on nanocrystalline materials [1]. The new method is faster and more accurate in determining the absolute configuration of organic molecules including those used in pharmaceuticals, and will significantly influence the process of development of new drugs: it will be cheaper and more effective.

“The determination of absolute configuration of newly synthesized molecules from nanocrystals has so far been extremely difficult though absolutely essential for the development of new pharmaceuticals. Regulatory bodies like U. S. Food and Drug Administration require this information before the drug is accepted for distribution. Our team has developed a new generally applicable method to determine the absolute configuration of molecules,” says Petr Brázda from the FZU, the main author of the article.

The new method will be used in laboratories and the development of drugs will become faster, simpler and more effective. “Pharmaceutical companies have already expressed interest in using our method,” says Lukáš Palatinus, the research group team leader.

The determination of absolute configuration of molecules is, for instance, essential with the chiral molecules, that is molecules with asymmetric spatial geometry. A chiral molecule is not identical with its mirror image in the same way as the left hand is not identical with the right hand – they are very similar, but they are not the same. All saccharides, proteins and DNA in live organisms, for instance, are composed from such molecules. If we exchanged a chiral molecule for its mirror image in a living organism, the mirror molecule would not function properly.

Two different absolute configurations of the molecule prolin (marked as L- a D-prolin) are a mirror image of each other (they are chiral). L-prolin can be found only in living organisms. With electron diffraction on nanocrystals the scientists were able to determine which of these molecules is contained in the drug during the preparation proces.

Most of modern pharmaceuticals are chiral molecules, and their mirror images usually have a different effect. While one molecule has the desired therapeutic effect, the effect of the other molecule may be much smaller, none or even harmful. This was also the well-known case of the drug Contergan, which in one of the forms helped against the morning sickness of pregnant women, while in the other it caused malformation of unborn babies.

The example of suitable and unsuitable forms of molecules shows how important is the knowledge of material crystal structure, and understanding of their properties. The field of structural crystallography that deals with the determination of atomic structure of crystalline matter is the main domain of the scientists from the Department of Structural Crystallography of the Institute of Physics, CAS. The application results of their new method on material containing the amino acid L-prolin and the molecule of antivirotic sofosbuvir were published on May 17, 2019 in the prestigious scientific journal Science [1]. The publication follows another publication of their work in the same journal two years ago, when it was selected to feature on the cover page [2]. The team lead by Lukáš Palatinus significantly advanced the method, which resulted in substantial improvement of the atom position determination in nanocrystals, crystals smaller than a hundredth of the diameter of human hair. In the current work, the authors extended the application of the method further to the fields where the knowledge of absolute configuration of molecules is indispensable, such as pharmaceutical research or molecular biology.

References:
[1] Electron diffraction determines molecular absolute configuration in a pharmaceutical nanocrystal. P.Brázda, L. Palatinus and M. Babor, Science (2019).
[2] Hydrogen positions in single nanocrystals revealed by electron diffraction. L. Palatinus, P. Brázda, P. Boullay, O. Perez, M. Klementová, S. Petit, V. Eigner, M. Zaarour and S. Mintova, Science (2017).

About the FZU authors:

Mgr. Petr Brázda, Ph.D. graduated in organic chemistry at Faculty of Science, Charles University, Prague and he received his PhD at Faculty of Science, Charles University, Prague and Université L. Pasteur in Strasbourg. Next, he worked in the Institute of Inorganic Chemistry of the Czech Academy of Sciences. Since 2014, he is a member of the electron crystallography group lead by L. Palatinus at the Institute of Physics of the Czech Academy of Sciences. As a member of the team, he received the Award of the CAS for outstanding results of great scientific significance. He co-authored an article that won the „Outstanding Paper Award 2017 Instrumentation and Technique Development“ of the European Microscopy Society.

Petr Brázda

Dr. Lukáš Palatinus studied mineralogy and geochemistry at Faculty of Science, Charles University, Prague and he received his doctorate from University of Bayreuth. He worked in the group of prof. Gervais Chapuis at EPFL Lausanne. Since his return from Lausanne in 2009 he has worked at FZU in the department of Structural Analysis, where he has been the leader of the electron crystallography group. His research so far has been recognised by several prizes such as the Neuron Award and European Microscopy Society „Outstanding Paper Award 2017 Instrumentation and Technique Development”. He also lead the team that won the Award of CAS for outstanding results of great scientific significance.

Lukáš Palatinus

Antonín Fejfar - who is the member of the Academic Council and the Deputy Director of the Institute of Physics of the Czech Academy of Sciences – spoke at the United Nations Headquarters in New York City. He gave a presentation on the mission of the Academy of Sciences in Czech science and education as a whole at a two-day conference entitled “Forum on Science, Technology and Innovation for Sustainable Development” (STI Forum) on the 14th and 15th of May.

The STI Forum is a key part of a specifically established mechanism of the UN for the exploitation of science, technology and innovation to meet the objectives of sustainable development by 2030. The added value of the Forum is that it connects any representatives of United Nations member states with scientific and academic community and private sector.

This year’s meeting was co-chaired by Marie Chatardová, a permanent representative of the Czech Republic at the UN, which made it possible to present the CR in the light of the Czech Republic, the Country for the Future innovation strategy.

Education and renewable sources

Antonín Fejfar spoke as a panelist in a block focused on the implementation of goals of education and inclusive and sustainable economic growth. He underlined the contribution of basic research in dealing with any specific developmental issues, such as HIV antiretroviral treatment or renewable energy sources in the framework of the Strategy AV 21. He also described the role played by the ELI Beamlines research infrastructure which was developed by the Institute of Physics of the Czech Academy of Sciences where the first experiments have been launched by external users.

Antonín Fejfar (left at the microphone) taking part in a panel discussion

Fejfar, himself a physicist, took part in an accompanying event, targeting the role of education for the development of science, technology and innovation, co-organized by the Czech Republic. To illustrate, he mentioned the cooperation between the Academy of Sciences and universities in raising students and experts in sciences and technology.

In this year’s STI Forum a thousand of representatives participated from member states, private sector, scientific institutions as well as universities. The conclusions of the Forum will serve as an important basis for a meeting of the Economic and Social Committee (ECOSOC) in July, during which any hitherto results of the implementation of sustainable development objectives will be evaluated.

It cannot only be about the commercialization of results

“The most significant and truly universal contribution of the Academy of Sciences and universities for any further development of society is that it generates creative, competent people with social engagement. Nowadays educational and research institutions have been - and must continue to be - focal points of creativity and critical thinking from which competences will be transferred to other fields of human activities, such as business, politics, culture and technical development,” says Antonín Fejfar, a recognized expert, working at the Instituted of Physics of the CAS since 1994, and the head of the Division of Thin Films and Nanostructures. Simultaneously, he has been the chairman of the Scientific Council of the Czech Academy of Sciences. In his research, Fejfar has concentrated on the physics of nanostructured semiconductor thin films to be used in solar panels and photonics. He has gained international experience too; he has held a position of a visiting professor at the Institute of Chemical Research at Kyoto University in Japan.

“Attempts to reduce social benefits of education and science to direct transfer of innovation and commercialization of their results only would be counterproductive and would ultimately undermine the dynamics of economic, social and cultural changes and any further development of Czech society,“ adds Fejfar who thinks that educational institutions are a source of inspiration for companies. “If industry decides what should be taught at schools, this will gradually lead to degradation as companies will have no source of inspiration,“ says Fejfar.

Prepared by: Antonín Fejfar, the Institute of Physics of the CAS, Alice Horáčková, Media Communication Section of the CAS
Photo provided by A. Fejfar

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On 26th April 2019 the Institute of Physics of the Czech Academy of Sciences (FZU) has become a holder of the HR Excellence in Research Award certificate, which is awarded by the European Commission. The FZU, the largest institute of the Czech Academy of Sciences, has thus ranked among the group of prestigious European institutions having the right to use this certificate.

The certificate is awarded to research organizations striving to provide high-quality and transparent conditions for its existing as well as newly hired employees. The aim is to make the HR policy of the institute comply with the conditions of the European Charter for Researchers and Code of Conduct for the Recruitment of Researchers. These include for example open and transparent recruitment of new employees, bilingualism of the institution, equal opportunity policy or employees’ professional development.

“With regards to the size of our institute that has more than 1300 employees working at 34 departments at more than five different sites, systematic care of the employees and their selection is an essential factor in ensuring good results across the whole institute. The gained award is good news for us confirming that we are on the right tract in creating prestigious research environment on a pan-European scale, “ says Michael Prouza, FZU Director.

HR Excellence in Research emblem

It is however important to realize that it does not end by gaining the award. On the other hand, to retain it our progress needs to be evaluated in regular intervals. One of the main documents is an Action Plan which summarizes steps needed for the implementation of all the points stipulated by the European Charter for Researchers and Code of Conduct for the Recruitment of Researchers.

“This and next year we will mainly focus on the process of recruitment and selection of new employees and unification of methodologies across all the FZU departments. As we go along we would like to prepare procedures for further HR activities in such a way so that we moved the HR processes in the direction of strategic human resources management.” Lenka Černá from the FZU HR team introduces further steps.

FZU researchers at Cukrovarnicka site

The process of the certificate gaining has been supported by project Improving Quality of the Strategic Management in the Institute of Physics of the Czech Academy of Sciences (HR Award FZU) as part of the Operational Programme Science, Research and Education under which also other related activities in the area of international collaboration, technology transfer, and science and research popularization are executed. At the same time we have been focusing on targeted development of managers’ soft skills, mainly in the area of communication and managerial skills, by means of internal translators and courses of English the level of bilingual communication have been increasing and a grant office has been established which provides support to researchers applying for prestigious Czech and European grants.

Detailed information and documents related to the Award (Action Plan, etc.) are available here.

President of the Czech Academy of Sciences Eva Zažímalová awarded four honorary medals at a ceremonial meeting on 24th April 2019. The awarded researchers included three physicists (Ernst Mach Honorary Medals for Merit in Physical Sciences), out of whom two have close relationships with the Institute of Physics of the Czech Academy of Sciences - doc. RNDr. Dušan Bruncko, CSc., and prof. dr. Hubert Ebert have been collaborating with the FZU at their home institutions abroad. Other awarded personalities were geophysicist prof. RNDr. Jiří Zahradník, DrSc, who focuses mainly on numerical modelling of a seismic source and strong soil movements, and also philosopher, literary scientist and translator doc. PhDr. Jiří Pechar (Jan Patočka Memorial Medal).

Ernst Mach Honorary Medal Laureates in 2019. From right to left: doc. Dušan Bruncko, prof. Hubert Ebert, prof. Jiří Zahradník, doc. Jiří Pechar.

Doc. Dušan Bruncko is the most distinctive figure in contemporary Slovak experimental elementary particle physics. After having graduated from the Faculty of Mathematics and Physics of Charles University in 1979, he joined the Department of Subnuclear Physics of the Institute of Experimental Physics of the Slovak Academy of Sciences (IEF SAS) in Košice, where he participated in research of anti-deuteron and deuteron precipitation registered with the Ludmila bubble chamber. In the years 1990–1996 he was the head of the Slovak team in the H1 experiment at DESY in Hamburg, which contributed significantly to the investigation of proton structure. He significantly contributed to the construction of a calorimeter for the H1 detector and defended his dissertation to qualify for associate professorship appointment in 2002 on a physical analysis of experimental data. In 1992–2006 he was the head of the Department of Subnuclear Physics of IEE SAS and in his office he initiated the involvement of Slovak physicists in the preparation of the ATLAS experiment at the LHC accelerator at CERN.

He is currently a representative of Slovakia in the governing bodies of this experiment, where Czech physicists from the Academy of Sciences and universities are also involved. Bruncko is the author or co-author of more than nine hundred scientific publications in international journals with over thirty thousand citations. Almost in all of them he collaborated with Czech physicists from the Academy of Sciences and universities. “Bruncko's entire professional career is an expression of Czech and Slovak sense of belonging and friendship,” said Jiří Chýla of the Institute of Physics of the Academy of Sciences of the Czech Republic in his laudatory speech.

Doc. Dušan Bruncko with his honorary medal.

Prof. Hubert Ebert has been the head of the theoretical group at the Department of Physical Chemistry at the University of Munich for a quarter of a century. He is a world-renowned pioneer in the application of relativistic formalism to the calculation of the electron structure of solids, to X-ray, photoemission and Compton spectra calculation, and also to the description of the transport properties of solids. He is a member of the editorial board of the Journal of Electron Spectroscopy and Related Phenomena and the main author of the SPRKKR program package for relativistic calculations of the electron structure of solids using the Green function method.

In addition, he co-authored five reviews and more than four hundred original publications with more than four thousand citations. He maintains long-term contacts with Czech scientists with regard to overlapping areas of scientific interest. He published thirty joint works - especially concerning magnetic and spectroscopic properties of free and adsorbed clusters of atoms, the effect of disorder on magnetic properties of materials or the theoretical description of magnetocrystalline anisotropy - with Ondřej Šipr from the Institute of Physics of the Czech Academy of Sciences. With his former student Jan Minár, who is now an associate professor at the University of West Bohemia in Pilsen, Ebert has been collaborating on the theoretical description of photoemission. "Ebert has written seventy works with seven different co-authors from the Czech Republic," noted Ondřej Šipr, also from the Institute of Physics, in his laudatory speech, adding that the number of Ebert's citations has stopped just under seven thousand. "Hopefully this will be an incentive for further excellent scientific work, perhaps in cooperation with Czech scientists," added Šipr.

Prof. Hubert Ebert receives the honorary medal from the president of the Czech Academy of Sciences, Eva Zažímalová, and vice-chairman Jan Řídký.

The results of the Marie Sklodowska-Curie Actions Individual Fellowhips (MSCA IF) 2018 were announced at the end of February. Gizem Sengör, Ph.D, a member of Dr. Constantinos Skordis’ team at the FZU and the new MSCA fellow, will start working on her project in the autumn of 2019. She will be joining two MSCA fellows at FZU, Ladislav Straka and Ondřej Hort, and two recipients of the MSCA IF Mobility, Enrique Montes Muñoz, MSc., Ph.D. and John Mangeri, Ph.D. The Institute has so far hosted ten MSCA IF projects.

The MSCA fellowships are given to scientists at various stages of their scientific career for the duration of two years, with the lower eligibility limit set to at least four years of research (PhD training included). The fellowship is aimed at career development, transfer of knowledge and acquisition of new skills and the development of scientists in all their potential roles - as researchers, lecturers, popularisators as well as managers.

Gizem Sengör’s project, entitled “Symmetries and Degrees of Freedom in Cosmic Epochs of Accelerated Expansion”, succeeded in the competition of 847 projects from all around the world. In the Physics Standard Fellowship panel, her project received 91 points out of 100. The funding limit was 90,8. Two other projects submitted by scientists from the FZU were ranked closely below the minimum limit (90,2 and 90,6 points); they are now on a reserve list. Both projects will in any case receive a Seal of Excellence that is awarded to projects with over 85 points. Close to the limit of 85 points was also one 3-year MSCA IF – Global Fellowship project on research to be partially conducted in a non-EU country (92 submitted applications in the GF category, with the funding limit of 90,2 points). And finally, two other projects from FZU were ranked above the 80 points threshold - these may be funded by the MEYS’ MSCA IF Mobility programme.

Gizem Sengör studied physics at Boğaziçi University in Istanbul, she received her PhD in 2018 at Syracuse University, New York, USA. She has completed an internship at the University of Amsterdam. Since February 2019, she has worked in the CEICO cosmology group at FZU. In her work, she will concentrate on the description of fields in cosmic epochs of accelerated expansion. According to observations, there are two such eras that take place in the history of the universe. First of these is the rapid expansion of the universe shortly after it was formed and this era is called the “inflation period”. The second period began around five billion years ago and has continued to exist until today as a result of the dominance of dark energy. The research will be based on the symmetries of an ideal rapidly expanding spacetime. It will study how deformations of such symmetries change the properties of the spacetime and the fields that can be considered as effective degrees of freedom of this spacetime, using what is referred to as the “holographic principle”. The project is to enable a better understanding of the accelerated expansion of the universe at a fundamental level.

The history of the universe as drawn by Gizem Sengör. The rate of the expansion at any moment t is proportional to the value of instantaneous Hubble constant H(t). The fastest expansion took place during the inflation period after which H(t) decreased. The drop stopped with the beginning of the era of dark energy domination. The vertices denoted by "dS" correspond to de Sitter spacetime which is the ideal description of an acceleratingly expanding spacetime. "O" denotes the operators we wish to study such that they cause deviations away from or towards the ideal case. With this project we want to understand how these operators correspond to matter fields and their properties at the early and late time universe.

Ladislav Straka, the researcher at the Department of Magnetic Measurements and Materials, has examined physics behind the functionality of materials with magnetic shape memory. His FUNMAH project, running from 2017 to 2019, aims at the exploration of new material functionalities by controlling magnetic hysteresis as recently discovered by the researcher. These results pave the way for a deeper understanding of new effects associated with magnetic shape memory phenomenon. Their application is foreseeable in medicine in the form of actuators, in microfluidics and in energy generators.

Ondřej Hort has examined the coherent amplification and parametric generation of extreme ultraviolet radiation (XUV). He seeks to create much stronger pulses than those we are able to generate today. Such pulses might then be used in many applications in atomic physics and physical chemistry. The CHAMPAGNE project has been running from 2018 to 2020 at the ELI Beamlines laser workplace.

Enrique Montes Muñoz has worked on the improvement of molecular interaction models in the framework of his project entitled MOLECOR, implemented at the Department of Thin Films and Nanostructures. The code he develops represents an accurate description of the energy states of not only isolated molecules but also of multiple molecule clusters capable of strong mutual interaction. This research topic plays an important role in molecular surface science and molecular transport simulations.

John Mangeri from the Department of Dielectrics has worked on the modelling of the GaV4S8 multiferroic material. Multiferroics have a number of unique properties which can be altered by applying external action. They have a range of application for example in nanotechnologies. In the construction of micron- and smaller-sized devices (millionths of a meter) however, phenomena related to the motion of molecules and quantum physics occur. Thus, the objective of the GVSLGD project is to improve the understanding of the GaV4S8 multiferroic material and to develop an open-source software which allows scientists to predict the properties of similar multiferroics.