Main Contacts and Leaderships

María Pilar De Lara-Castells


María Pilar de Lara-Castells is Senior Researcher at the Institute of Fundamental Physics of the Spanish National Research Council (IFF-CSIC), being Head of the CSIC Group ABINITFOT “Ab initio simulations of confined molecular systems and photodissociation dynamics” (https://www.iff.csic.es/research/abinifot), and leading the Multiscale Ab-initio Modelling Unit (https://www.abinitsim.iff.csic.es). She obtained her doctorate at the Universidad Autónoma de Madrid, Spain. Her PhD Thesis was entitled “Electronic Structure and Nuclear Dynamics of Molecular Systems” and it covered a number of areas: from reduced density matrices-based methodologies development for electronic structure, through quantummechanical studies of energy transfer processes with interest in the physics of the upper-atmosphere, to the nuclear dynamics (e.g., scattering and fragmentation processes) and electronic structure of weakly interacting systems by applying both state-ofthe-art ab initio methods and DFT-based approaches. Next, she carried out postdoctoral work at the University of Bologna, Italy, and at the University of Florida, USA. She also held Invited Professor fellowships at the University Paris-Est in France. She was coordinator of the National (co-funded FEDER) project NANOABINIT (Multiscale ab initio-assisted modelling of quantum fluids and molecular processes at the nanoscale), Grant. No. MAT2016- 75354-P. She has supervised PhD students and co-authored about 100 peer-reviewed publications in a number of frontier areas (https://orcid.org/0000-0001-8697-5770). As reflected in the authorships of her publications, she has been a highly active networker and the architect of numerous scientific collaborations with both theoretical and experimental groups. She was Management Committee Member of the COST Action CM1002 “Convergent Distributed Environment for Computational Spectroscopy” (CODECS) and one Working Group Leader of the COST Action CM1405 “Molecules in Motion” (MOLIM). During the last few years, the focus of de Lara-Castells’ research has been on a first-principles multi-scale approach to molecular systems under confinement, going from the lowtemperature physics of quantum clusters in carbon nanotubes, through (quantum and molecular dynamics) simulations of helium droplet-mediated synthesis and surface deposition processes of, e.g., metal nanoparticles, to the stability, optical properties, and(photo-)reactivity of surface-supported subnanometric metal clusters interacting with the environment. At present, María Pilar de Lara-Castells is Chair of the COST Action CA21101 “Confined Molecular Systems: From a New Generation of Materials to the Stars” (COSY) as well as Principal Investigator of the National Project COSYES, Grant. No. PID2020-117605GB-I00 and a Project within the Marie Skłodowska–Curie Actions Doctoral Network (MSCA DN) PHYMOL: Physics, Accuracy and Machine Learning: Towards the next generation of Molecular Potentials (https://phymol.eu).

Three Selected Publications:

  1. María Pilar de Lara-Castells and Jeffrey L. Krause. “Theoretical study of the interaction of molecular oxygen with a reduced TiO2 surface”. Chemical Physics Letters, 354, 2002,483–490. https://doi.org/10.1016/S0009-2614(02)00179-3
  2. María Pilar de Lara-Castells and Alexander O. Mitrushchenkov. “From Molecular Aggregation to a One-Dimensional Quantum Crystal of Deuterium Inside a Carbon Nanotube of 1 nm Diameter”. Journal of Physical Review Letters, 11, 2020, 5081–5086. https://doi.org10.1021/acs.jpclett.0c01432.
  3. María Pilar de Lara-Castells. “First-principles modelling of the new generation of subnanometric metal clusters: Recent case studies”. Journal of Colloid and Interface Science, 612, 2022, 737–759. Feature article. https://doi.org/10.1016/j.jcis.2021.12.186.

María Pilar De Lara-Castells


Action Chair

Cristina Puzzarini


Cristina Puzzarini is a Professor of Physical Chemistry at the University of Bologna and Head of the ROT&Comp lab (established in 2017) at the Dept of Chemistry ‘‘Giacomo Ciamician’’. Her research activity spans from computational chemistry and spectroscopy to experimental rotational spectroscopy. She masters expertise in experimental spectroscopy and quantum chemistry, but above all she advocates their interplay. Her main research interest is astrochemistry, focusing on spectroscopic studies in support of astronomical observations and investigation of interstellar chemistry and chemical evolution. She has published about 280 papers [H-index = 41 (SCOPUS), 47 (Google Scholar)], with 80 papers in the last five years and also including five review articles. She has given nearly 120 presentations at scientific meetings: only 15 at national conferences, the remaining lectures at international meetings. In the last five years, nearly all presentations have been given upon invitation.

 

Three papers

The links to the 3 papers are:

1) https://doi.org/10.1038/s41557-022-01047-3

2) https://pubs.rsc.org/en/content/articlelanding/2022/cc/d1cc06919e

3) https://pubs.acs.org/doi/10.1021/acs.chemrev.9b00007

Cristina Puzzarini


Action Vice Chair

Michael Gatchell

Michael Gatchell is a researcher at the Department of Physics at Stockholm University. Starting his research career in observational astronomy, he later switched paths to experimental studies of complex molecules in the laboratory. Dr. Gatchell’s PhD thesis in 2016 focused on collision induced dissociation of polycyclic aromatic hydrocarbons (PAHs) and fullerene molecules by energetic atoms and ions, with an emphasis on the role of this mechanism in astronomical environments. For this work he received Högskoleförenings pris, an award given for the best PhD thesis, in the area of natural sciences in 2016. In 2017 he received an international postdoctoral grant from the Swedish Research Council (VR) and moved to the University of Innsbruck to work as an independent researcher in close collaboration with the group of professor Paul Scheier. There, Dr. Gatchell worked with the development of experimental techniques utilizing helium nanodroplets to study cold molecular ions and clusters. This work also led to breakthroughs in the understanding of highly charged helium droplets. In 2020, he received a starting grant from VR and moved to Stockholm University as an independent senior researcher. In Stockholm, Dr. Gatchell is involved with the DESIREE facility, a national research infrastructure centered around two cryogenic electrostatic ion storage rings. He has also started his own research group to study chemical reactions in astronomical environments using the helium droplet technique as a tool to achieve this.

 

In the COSY Action, Michael Gatchell is the Science Communication Coordinator with the responsibility of forming a communication strategy for the action and its members and for ensuring that the output from the network reaches the greatest possible exposure. He is also an active member of Working Groups 3, 4, and 5.

 

Selected Publications:

  • M. Gatchell, J. Ameixa, M.C. Ji, M. H. Stockett, A. Simonsson, S. Denifl, H. Cederquist, H. T. Schmidt, and H. Zettergren; Survival of polycyclic aromatic hydrocarbon knockout fragments in the interstellar medium; Nature Communications 12, 6646 (2021)
  • T. González-Lezana, O. Echt, M. Gatchell, M. Bartolomei, J. Campos-Martínez, and P. Scheier; Solvation of ions in helium; International Reviews in Physical Chemistry 39, 465–516 (2020)
  • F. Laimer, L. Kranabetter, L. Tiefenthaler, S. Albertini, F. Zappa, A. M. Ellis, M. Gatchell, and P. Scheier; Highly Charged Droplets of Superfluid Helium; Physical Review Letters 123, 165301 (2019)

Michael Gatchell

Science Communication Coordinator

Marina Šekutor

was born in 1986 in Zagreb, Croatia, received her PhD in 2013 from the Faculty of Science, University of Zagreb and has been doing research at the Ruđer Bošković Institute, Zagreb since 2008. In 2015 she was awarded with the Humboldt Research Fellowship for Postdoctoral Researchers, in 2016 she obtained a permanent position of research associate at the Ruđer Bošković Institute and in 2022 a position of senior research associate, also at the Institute. Her research interests include synthesis and characterization of diamondoid derivatives that are promising building blocks in the design of new materials, computational analysis of their properties, supramolecular chemistry of diamondoids, analysis of molecular clusters formed by self-assembly of cage organic compounds in helium nanodroplets, etc. More details can be found at https://www.irb.hr/eng/About-RBI/People/Marina-Sekutor.

Within the CA21101 – CONFINED MOLECULAR SYSTEMS: FROM A NEW GENERATION OF MATERIALS TO THE STARS (COSY) she holds a Grant Awarding Coordinator position and is also primarily active in WG4: Helium Nanodroplets in Science and Engineering, contributing to the area of computational characterization of self-assembled molecular cluster in helium nanodroplets.

Selected papers:

  1. J. Alić, R. Messner, F. Lackner, W. E. Ernst, M. Šekutor, London dispersion dominating diamantane packing in helium nanodroplets, Phys. Chem. Chem. Phys. 2021, 23, 21833–21839.
  2. D. Ebeling, M. Šekutor, M. Stiefermann, J. Tschakert, J. E. P. Dahl, R. M. K. Carlson, A. Schirmeisen, P. R. Schreiner, Assigning the absolute configuration of single aliphatic molecules by visual inspection, Nat. Commun. 2018, 9, 2420.
  3. L. Cao, M. Šekutor, P. Y. Zavalij, K. Mlinarić-Majerski, R. Glaser, L. Isaacs, Cucurbit[7]uril•Guest Pair with an Attomolar Dissociation Constant, Angew. Chem., Int. Ed. 2014, 53, 988‒993.

Marina Šekutor

Grant Awarding Coordinator

Sonja Grubišić

Dr. Sonja Grubišić is a full research professor at the Department of Chemistry of the Institute of Chemisty, Technology and Metallurgy. She received her MSc and PhD degrees in computational chemistry from the University of Belgrade in 2001 and 2005, respectively. Her professional expertise developed particularly during her two postdoctoral periods of residence in Padua (Dipartimento di Fisica e Astronomia ‘Galileo Galilei’) and Pisa (Scuola Normale Superiore). She was teaching Computational Chemistry, General and Inorganic Chemistry, Solid State Chemistry and Coordination Chemistry at the University of Belgrade for many years.

In theoretical and computational chemistry,  her main scientific interests concerns modeling of stereochemically and/or biologically important molecular systems by means of both quantum mechanical and classical approaches, particularly the development of force field parameters for the description of molecular structures, essentially for life sciences applications. Besides, her research interests include development of novel nanoporous materials for  energy and environmental applications, adsorption separation, diffusion in nanoporous materials and catalysis. She has supervised several PhD students, which have been successfully continued their scientific  carriers. In 2021 she was appointed as the Guest Editor for Frontiers in Chemistry (Themed collection: Computational Methods for the Description of Intermolecular Interactions and Molecular Motion in Confining Environments). In relation to the COST activities, she has served as Short term scientific mission coordinator of  the COST Action CM1405 MOLIM (Molecules in Motion) and has taken part in 4 COST Actions as a menagement committee member. More details can be found at: https://www.researchgate.net/profile/Sonja-Grubisic/.

Selected publications:

  1. Sonja Grubišić, Rahma Dahmani, Ivana Djordjevic, Milica Sentic, Majdi Hochlaf, Selective adsorption of sulphur dioxide and hydrogen sulphide by metal–organic frameworks, Physical Chemistry Chemical Physics (2022) DOI: 10.1039/D2CP04295A.
  2. Sonja Grubišić, Giuseppe Brancato and Vincenzo Barone, An improved AMBER force field for α, α dialkylated peptides: intrinsic   and   solvent-induced conformational preferences of model systems, Physical Chemistry Chemical Physics (2013) 15 (48) 17395-17407.
  3. Pier Luigi Silvestrelli, Alberto Ambrosetti, Sonja Grubisic, Francesco Ancilotto, Adsorption of rare-gas atoms on Cu(111) and Pb(111) surfaces by van der Waals-corrected   density functional theory  Phys Rev B  (2012), 85,  165405.

Sonja Grubišić

WG2 Leader

Alessandro Fortunelli

was born in 1960 in Perugia, Italy, received his MSc degree in 1983 from the University of Pisa and Scuola Normale Superiore and his PhD in 2012 from the Scuola Normale Superiore. Since 1984, Alessandro has been doing research at the Consiglio Nazionale delle Ricerche (National Research Council, CNR), the major research institution in Italy, where he is currently Research Director at the Institute of the Chemistry of Organometallic Compounds (ICCOM). He has visited the groups of Emily Carter at the University of California at Los Angeles and Michael Ortiz at Caltech, and is Visiting Associate in Chemistry at the California Institute of Technology, Pasadena, CA, USA since 2012. His interests span a wide range of subjects in theoretical materials science: metal nanoclusters and nanoalloys (supported on oxide surfaces, ligand-protected, and in other environments); emergent phenomena in 2D nanostructures; electro-catalysis; CVD/CVI and ALD growth, amorphous carbonaceous materials, through the development of predictive methods to describe diffusion and reactive processes in realistic materials. More details can be found at www.researchgate.net/profile/Alessandro_Fortunelli/ & www.iccom.cnr.it/en/thc2-lab-2/.

Selected papers:

  1. K. von Haeften, T. Laarmann, H. Wabnitz and Th. Möller, Relaxation dynamics of 3He and 4He clusters and droplets studied by near infrared and visible fluorescence excitation spectroscopy, submitted to Phys. Chem. Chem. Phys. 2022
  2. M. J. McNally, G. Galinis, O. Youle, M. Petr, R. Procek, L. Machala, and K. von Haeften, Silver nanoparticles by atomic vapour deposition on an alcohol micro-jet, Nanoscale Advances 2019, 1, 4041.
  3. H. Gharbi Tarchouna, N. Bonifaci, F. Aitken, L. G. Mendoza Luna and K. von Haeften, Formation of Positively Charged Liquid Helium Clusters in Supercritical Helium and their Solidification Upon Compression, J. Phys. Chem. Lett. 2015, 6, 3036.
  4. L. Cao, M. Šekutor, P. Y. Zavalij, K. Mlinarić-Majerski, R. Glaser, L. Isaacs, Cucurbit[7]uril•Guest Pair with an Attomolar Dissociation Constant, Angew. Chem., Int. Ed. 2014, 53, 988‒993.

Alessandro Fortunelli

WG3 Leader

Marcel Mudrich

I am an experimental physicist specialized in ultrafast XUV spectroscopy of gasphase clusters and nanoparticles, in particular helium nanodroplets. I am using synchrotron light sources (ASTRID2 in Aarhus, Elettra in Trieste), free-electron lasers (FLASH and XFEL, Hamburg and FERMI, Trieste), and HHG sources (ELI Beamlines, Prague).
After my doctorate in Heidelberg, I was postdoc in Orsay near Paris, moved on to Bielefeld and Freiburg, Germany, and finally ended up in Aarhus, Denmark. There I have been associate professor at the Department of Physics and Astronomy since January 2017. Along this way, I have worked on a broad range of topics, from ultra-cold quantum gases, strongly interacting Rydberg atoms, cold molecules, molecular beams spectroscopy with nanosecond and femtosecond lasers, to doped helium nanodroplets and nanoplasmas.
Currently, my focus is on photoionization dynamics of molecules and nanoclusters in the gasphase; in particular I am trying to unravel ultrafast relaxation mechanisms such as charge and energy transfer, Interatomic Coulombic Decay (ICD), nanoplasma ignition, and one-photon double ionization of clusters and biomolecules. I am closely collaborating with researchers from Germany, France, Czech Rep., Austria, Spain, Italy, US and India.

Systems of interest: Helium nanodroplets, pure and doped with metals, salts, water, biomolecules and complexes thereof. Pure and doped water clusters.

More details can be found at au.dk/en/mudrich@phys  and Cluster-Dynamics-Group (au.dk)

Publications: ‪Marcel Mudrich – ‪Google Scholar

Selected publications:

  1. “Ultrafast resonant interatomic Coulombic decay induced by quantum fluid dynamics” A. C. LaForge et al., and M. Mudrich, Phys. Rev. X 11, 021011 (2021)
  2. “Ultrafast relaxation of photoexcited superfluid He nanodroplets”. M. Mudrich, A. C. LaForge, A. Ciavardini, P. O’Keeffe, C. Callegari, M. Coreno, et al., Nat. Commun. 11, 112 (2020),
  3. “Highly efficient double ionization of mixed alkali dimers by intermolecular Coulombic decay”. A. C. LaForge, M. Shcherbinin, F. Stienkemeier, R. Richter, R. Moshammer, T. Pfeifer, and M. Mudrich, Nat. Phys. 15, 247–250 (2019),
  4. “Photoionization of Pure and Doped Helium Nanodroplets”, M. Mudrich and F. Stienkemeier, Int. Rev. Phys. Chem. 33, 301 (2014)
  5. “Sympathetic cooling with two atomic species in an optical trap”, M. Mudrich, S. Kraft, K. Singer, R. Grimm, A. Mosk, M. Weidemüller, Phys. Rev. Lett. 88, 253001 (2002)

Within CA21101 – CONFINED MOLECULAR SYSTEMS: FROM A NEW GENERATION OF MATERIALS TO THE STARS (COSY) he holds the position of Working Group leader of WG4: Helium Nanodroplets in Science and Engineering.

Marcel Mudrich

WG4 Leader

Lauri Halonen

Lauri Halonen obtained his PhD in 1980 with Ian Mills in the University of Reading, UK. He has worked altogether about 11 years abroad. This includes the doctoral work in Reading, and the time in the University of Oxford, ETH Zürich, University of Princeton, JILA (Boulder Colorado), University College London, University of Copenhagen and Université Paris Est (Marne-la-Vallée). He became full professor of Physical Chemistry in 1992 in the University of Helsinki. He was elected as a member in the Finnish Academy of Science and Letters and a corresponding member in Akademie der Wissenscaften zu Göttingen.

He has worked in computational, theoretical and experimental science areas, particularly in spectroscopy and dynamics. He has supervised 24 graduate students including the youngest doctor (20 years old) during the history of independent Finland. He has taken part in 5 COST networks as a management committee member.

Lauri Halonen

WG5 Leader

Additional roles

Alston Misquitta

My primary expertise is in the field of intermolecular interactions. Here I have made major advances in the fundamental electronic structure methods that are used. One of these is the symmetry-adapted perturbation theory based on density-functional theory, or SAPT(DFT). I have also developed advanced methods for computing molecular properties in distributed form: these include the ISA-DMA multipole moments, ISA-Pol frequency-dependent polarizabilities and dispersion models, and WSM polarizabiliity and dispersion models. All of these methods, as well as key methods to combine them to generate intermolecular force-fields, are implemented in the CamCASP program which has been written by me and my long-term collaborator, Prof. Anthony Stone (Cambridge).

Alston Misquitta

WG1 co-Leader

Jiri Vanicek

Jiří Vaníček earned both his bachelor’s degree and doctorate in theoretical physics at Harvard, working on uniform semiclassical approximations and quantum chaos under the supervision of Eric Heller. From 2003 to 2005, he held postdoctoral positions at the Mathematical Sciences Research Institute, Berkeley, and in William Miller’s group at the University of California in Berkeley, where he worked on the quantum instanton approximation for kinetic isotope effects. After that, he spent two years as a fellow at the Institute for Advanced Study in Princeton, applying methods of statistical physics to predict genes regulated by microRNAs in herpesviruses. In 2007, Jiří Vaníček joined the faculty of Ecole Polytechnique Fédérale de Lausanne (EPFL), where he is an associate professor of theoretical physical chemistry. His current research interests include the development of efficient methods for on-the-fly ab initio semiclassical and nonadiabatic quantum dynamics, with applications to vibrationally resolved linear and ultrafast electronic spectroscopy. Jiří Vaníček received the 2013 OpenEye Outstanding Junior Faculty Award in Computational Chemistry from the American Chemical Society and in 2016 was elected the Swiss representative to the International Society of Theoretical Chemical Physics. He also won the European Research Council’s Horizon 2020 Consolidator Grant.

 

[1] T. Begušić and J. Vaníček, “Finite-temperature, Anharmonicity, and Duschinsky Effects on the Two-dimensional Electronic Spectra from Ab Initio Thermo-field Gaussian Wavepacket Dynamics,” J. Phys. Chem. Lett., 12, 2997 (2021).

 

[2] N. V. Golubev, T. Begušić, and J. Vaníček, “On-the-Fly Ab Initio Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules Reveals a Simple Mechanism of Decoherence,” Phys. Rev. Lett. 125, 083001 (2020).

 

[3] T. Begušić and J. Vaníček, “On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature,” J. Chem. Phys. 153, 024105 (2020).

Jiri Vanicek

WG2 co-Leader

Lyudmila Moskaleva

Lyudmila V. Moskaleva is an Associate Professor at the University of the Free State, South Africa, in the Department of Chemistry. She received her PhD in Physical Chemistry in 2001 from Emory University, USA, and her MSc in Chemistry in 1997 from the Higher Chemical College of the Russian Academy of Sciences, Moscow, Russia. In 2002-2006 she was an Alexander von Humboldt Research Fellow and a postdoctoral fellow at Technische Universität München, Germany. From 2009 to 2018 she was a principal investigator funded by DFG at Universität Bremen, Germany, and since 2013 till 2023 also a project leader in the transregio research unit NAGOCAT funded by the German Research Foundation (DFG) devoted to a comprehensive study of nanoporous gold as a catalyst. Her group investigates surface reactivity of solids at the atomic level using first-principles quantum-chemical methods, molecular dynamics, statistical theory, microkinetic modeling, and thermodynamics.

Lyudmila Moskaleva

WG3 co-Leader

Maria Krikunova

I am Professor for Laser- and Plasmatechnology at Wildau Technical University of Applied Sciences (TH Wildau, Germany) and leader of the research group at the Extreme Light Infrastructure ERIC (ELI ERIC, Czech Republic). My research activities are concentrated on the new frontiers in Photon Science and Spectroscopy with the strong focus on the development of new spectroscopic techniques for Atomic, Molecular and Optical (AMO) physics applications.

At the ELI ERIC I am coordinating the development and operation of the user end-station MAC, which is a multipurpose end-station for AMO sciences and CDI (coherent diffractive imaging). ). It is designed for investigations of ultrafast dynamics in low-density targets (atoms, molecules or nanostructures) with the in-house developed intense high harmonic generation (HHG) EUV-source and synchronized NIR/Vis beams. I am actively looking for new users of the MAC-end station under user access policy at ELI ERIC.

I have received my PhD in physics (2002) and diploma in physics (1999) from Lomonosov Moscow State University, Russia. I was visiting researcher at Max Born Institute for Nonlinear Optics and Short Pulse Spectroscopy, Berlin (2000 – 2003), PostDoc at the Max-Planck-Institute for Biophysical Chemistry, Göttingen (2003 – 2005), at the University of Hamburg (2005 – 2010) and at the Technical University Berlin (2010 – 2013). From 2013 to 2020 I was leading my own research group at the Technical University Berlin as a Junior Professor for Ultrashort Pulse Physics.

Publications: Maria Krikunova – Google Scholar (https://scholar.google.de/citations?user=CzcFIv4AAAAJ&hl=de)

Selected publications:

  1. THz streak camera performance for single-shot characterization of XUV pulses with complex temporal structures, T. Oelze et al., and M. Krikunova, Express 28, 20686-20703 (2020)

https://doi.org/10.1364/OE.393547

  1. A multipurpose end-station for atomic, molecular and optical sciences and coherent diffractive imaging at ELI beamlines, E. Klimešová et al., and M. Krikunova, Phys. J. Spec. Top. 230, 4183–4194 (2021)

https://doi.org/10.1140/epjs/s11734-021-00192-z

  1. Electron correlation dynamics in atomic Kr excited by XUV pulses and controlled by NIR laser pulses of variable intensity, A. H. Roos et al., and M. Krikunova, New J. Phys. 25, 013038 (2023)

https://doi.org/10.1088/1367-2630/acb567

Maria Krikunova

WG4 co-Leader

Noelia Barrabes

Dr. Noelia Barrabés was born in 1979 in Barcelona. She studied Chemical Engineering at the Rovira i Virgili University (Tarragona, Spain), where she also did her PhD focused on heterogeneous catalysis, developing nanostructured catalysts for environmental catalytic processes. During this time, she did several stages at Queens University in Belfast, at TU Wien and at Biomagune. Her thesis was awarded by her home university and by the Spanish Catalysis Society. In 2009, Noelia Barrabés moved to Montpellier for a postdoc at the CNRS/ENSCM center, working on layered materials for catalysis. Shortly afterwards, she got an IEF Marie Curie grant (2010) for combining catalysis with in-situ spectroscopic studies, hosted at TU Wien and including some research stays at ICIQ. In 2012, she moved to Geneva and got the SNSF Marie Heim Vögtlich fellowship. At this point, she started developing her main research topic, the synergy of metal nanoclusters, surface science and catalysis. Since she finished her PhD, Noelia Barrabés has been able to fund her research career and work independently, while also managing two maternity leaves. Noelia Barrabés moved back to Vienna in 2015 to obtain her habilitation and started the group ClusCat, focused on atomically designed heterogeneous catalysis by metal nanoclusters. Her work on disclosing nanocluster catalyst dynamics on surfaces by operando spectroscopy (XAFS and IR) led to several feature journal articles. In 2019, she got the Wissenschaftspreis of the Austrian Chemical Society (GÖCH) and in 2020, she was awarded an Elise Richter excellence grant from the Austrian Science Fund (FWF). More details can be found at: https://cluscat.com/noelia-barrabes/

Within the CA21101 – Confined Molecular Systems: from a new generation of materials to the stars (COSY) she holds a Young research coordinator (YRC) position and is also primarily active in WG3.

Noelia Barrabes

Young Research Coordinator

Serim Ilday

Bio:

Serim Ilday is an Assistant Professor at the Institute of Materials Science and Nanotechnology & National Nanotechnology Research Center (UNAM) at Bilkent University, Ankara, Turkey, which she joined in December 2017. Her research is at the intersection of soft condensed matter, nonequilibrium, and nonlinear physics and interfaces with materials science, nanotechnology, and mechanobiology. She is the recipient of prestigious awards and recognitions, including the L’Oreal-UNESCO For Women in Science (FWIS) in 2018, the European Research Council Starting Grant (ERC-StG) in 2019, and the International Special Honor Award by the Turkish Physical Society, which is typically given to senior scientists, she is the youngest recipient. She has been a Fellow of the Young Academy of Europe (YAE) since 2020 and an Elected Board Member. She was elected as an ‘Emerging Leader’ in condensed matter physics by the Editorial Board of the Journal of Physics: Condensed Matter the same year. More details can be found at https://staff.bilkent.edu.tr/serim/.

 

Within the CA21101 – CONFINED MOLECULAR SYSTEMS: FROM A NEW GENERATION OF MATERIALS TO THE STARS (COSY), she holds an Inclusiveness Coordinator position and is also primarily active in WG1: Intermolecular Interactions – Ab initio-Generated Force Fields and Machine Learning. and WG5: Confined Systems in Astrochemistry: Gas- and Condensed-Phase Spectroscopy and Reactivity.

 

Selected papers:

  1. Ü. S. Nizam, G. Makey, M. Barbier, S. S. Kahraman, E. Demir, S. Galioglu, D. Vahabli, S. Hüsnügil, M. H. Güneş, E. Yelesti, S. Ilday “Dynamic evolution of hyperuniformity in a driven dissipative colloidal system” J. Phys.: Condens. Matter 33, 304002 (2021).
  2. G. Makey, S. Galioglu, R. Ghaffari, E. D. Engin, G. Yıldırım, Ö. Yavuz, O. Bektaş, Ü. S. Nizam, Ö. Akbulut, Ö. Şahin, K. Güngör, D. Dede, H. V. Demir, F. Ö. Ilday, S. Ilday “Universality of dissipative self-assembly from quantum dots to human cells” Nature Phys. 16, 795-801 (2020).
  3. S. Ilday, G. Makey, G. B. Akgüç, Ö. Yavuz, O. Tokel, I. Pavlov, O. Gülseren, F. Ö. Ilday, “Rich complex behavior of self-assembled nanoparticles far from equilibrium”, Nature Commun. 8:14942 (2017).

 

Serim Ilday

Inclusiveness Coordinator

Klaus von Haeften

Dr. Klaus von Haeften was born in 1967 in Memmingen, Germany. He received his PhD in 1999 from the Faculty of Physics, Hamburg University, Germany. He held  positions at the Max-Planck-Institute for Flow Research, German Electron Synchrotron DESY, Department of Physical Chemistry, University of Bochum and the Department of Physics and Astronomy at the University of Leicester, were he was leading the Condensed Matter Physics group. In 2017 he founded Kanano GmbH in Ulm and became its director. His research is at the interface of Physics and Chemistry, making use on innovative spectroscopic methods. His work addresses nanoscale systems, their synthesis, interactions with liquids and surfaces as well as clusters in the gas phase, using molecular beams. Much of his work deals with helium clusters and droplets using monochromatic synchrotron radiation excitation, fluorescence, infrared and femtosecond spectroscopy. More recently, he has investigated excimers and clusters in liquid and supercritical helium. At Kanano, his research focusses on analytical aspects, including the detection of harmful substances and condition monitoring of lubricants, using fluorescence spectroscopy. He held visiting professor positions at the University Grenoble Alpes and the University of Innsbruck.

Within the CA21101 – CONFINED MOLECULAR SYSTEMS: FROM A NEW GENERATION OF MATERIALS TO THE STARS (COSY) Klaus works as Small and Medium-Sized Enterprise Coordinator (SMEC).

Selected papers:

  1. K. von Haeften, T. Laarmann, H. Wabnitz and Th. Möller, Relaxation dynamics of 3He and 4He clusters and droplets studied by near infrared and visible fluorescence excitation spectroscopy, submitted to Phys. Chem. Chem. Phys. 2022
  2. M. J. McNally, G. Galinis, O. Youle, M. Petr, R. Procek, L. Machala, and K. von Haeften, Silver nanoparticles by atomic vapour deposition on an alcohol micro-jet, Nanoscale Advances 2019, 1, 4041.
  3. H. Gharbi Tarchouna, N. Bonifaci, F. Aitken, L. G. Mendoza Luna and K. von Haeften, Formation of Positively Charged Liquid Helium Clusters in Supercritical Helium and their Solidification Upon Compression, J. Phys. Chem. Lett. 2015, 6, 3036.

Klaus von Haeften

SME Coordinator

Michele Reticcioli

Dr. Michele Reticcioli works as University Assistant in the Quantum Materials Modeling group led by Cesare Franchini (University of Vienna, Austria), where he defended his Ph.D. in 2019.
Currently, he is involved in the COSY COST Action as Science Communication co-Coordinator.

The chemical and physical properties of oxide surfaces are at the core of his research activity.
In particular, he investigates the effects and processes driven by the electronic charge on the material surfaces, by using computational techniques in the framework of density functional theory (DFT).
In the last years, often in tight collaborations with experimental partners, these studies have shed light on the formation of strongly-localized electronic states on oxide surfaces and their interaction with (molecular) adsorbates.
These quasiparticles, called small polarons, play a key role in a wide range of applications, including catalysis.
Moreover, he is also involved in the development of machine learning (ML) algorithms for the study of charge and lattice defects on surfaces, as well as for the analysis of experimental measurements (scanning probe microscopy and low-energy electron diffraction, specifically).
These new methodologies will facilitate the study of the interaction between polarons and the sub-nanometer clusters at the core of the COSY COST action.

— Relevant Publications:

Wang, Reticcioli, Jakub, Sokolović, Meier, Boatner, Schmid, Parkinson, Diebold, Franchini, Setvin, Sc. Adv. 8(33), 2 (2022)

Franchini, Reticcioli, Setvin, Diebold, Nat. Rev. Mat. 6(7), 560 (2021)

Reticcioli, Sokolovic, Schmid, Diebold, Setvin, Franchini, PRL 122(1), 016805 (2019)

— Relevant Compounds and Methodologies:

Oxide Surfaces (TiO2, KTaO3, SrTiO3, NaOsO3, Fe2TiO3).
Molecular adsorbates (CO, NO, O2, H2, F2, Cl2, HCl) and single atom catalysts (transition metals).
Density Functional Theory, and Machine Learning (Force Field Molecular Dynamics).

— Personal website:

https://homepage.univie.ac.at/michele.reticcioli/

Michele Reticcioli

Science Communication co-Coordinator

Francesca Mocci

I am a Computational and Theoretical Chemist, specialized in the study of conformational preferences, physical and chemical properties a wide variety of molecular and biological systems and of their interactions with ions and ligand molecules. My studies are typically carried out using the state-of-the-art modelling and simulation techniques based either on quantum or classical mechanics (or both) and I am working on the development of coarse grained models of solvents and polymers. My theoretical studies are frequently combined with the synthesis of the ligand molecules and experimental (NMR, SAXS, CD, and thermodynamical properties) investigations, through collaborations at both the national and international levels. I am responsible of the Computational Chemistry Laboratory of the Chemistry and Geological Science Department of the University of Cagliari.

Systems of interest: Nucleic Acids, ligand binding to biomolecular target, structure and solvation neutral/charged molecules, Ionic Liquids, Deep eutectic solvents, Coarse grained models, NMR properties prediction and relationship with structure and dynamics,

For an updated list of publications see my google scholar   and research gate pages.

Francesca Mocci

Training School Coordinator

Heribert Reis

Heribert Reis obtained his PhD in electrooptical electronic spectroscopy in 1996 from the Johannes Gutenberg University in Mainz, Germany. In 1997 he became a postdoc in the computational chemistry group of Manthos Papadopoulos at the National Hellenic Research Foundation (NHRF) in Athens, Greece, working on the computation of nonlinear optical properties of molecules, nanomaterials and macroscopic phases. In 2005 he became a member of the Scientifc Technical Personnel of the Institute of Organic and Pharmaceutical Chemistry of NHRF and since 2017 he is a Research Scientist at the Institute of Chemical Biology. His scientific interests are the computational modelling of the interactions of bioactive molecules with biomolecules using classical and/or quantum-mechanical methodologies, and the theoretical prediction of electronic spectroscopies and the linear and nonlinear optical properties of molecules, weakly bonded molecular complexes and molecular materials, including the effects of molecular motions. In relation to COSY, he is a member of WG2 and has been appointed as the STSM coordinator. In 2021 he has initiated the publication of a themed collection in Frontiers of Chemistry on “Computational Methods for the Description of Intermolecular Interactions and Molecular Motion in Confining Environments”.

Heribert Reis

STSM coordinator

Petra Kührová

Dr. Petra Kührová is a junior researcher affiliated with the Czech Advanced Technology and Research Institute (CATRIN) at Palacky University in Olomouc, Czech Republic. She obtained her Ph.D. in Physical Chemistry from Palacky University in 2011, preceded by an MSc in Teacher Training in Mathematics and Chemistry for Secondary Schools from the same institution in 2007. From 2012 to 2021, she served as a junior researcher at the Regional Centre of Advanced Technologies and Materials, Palacky University Olomouc, while concurrently holding the position of assistant professor at the Department of Physical Chemistry, Palacky University, from 2013 to 2021.

Her research primarily revolves around the investigation of nucleic acids and their complexes, employing a combination of classical molecular dynamics (MD) simulations and extended sampling techniques. Her interests extend beyond the folding dynamics of nucleic acids themselves, encompassing their interactions with the surrounding environment, such as RNA-carrying nanoparticles. Additionally, she is actively involved in the development of nucleic acid force fields.

Within the CA21101 – CONFINED MOLECULAR SYSTEMS: FROM NEW GENERATION OF MATERIALS TO THE STARS (COSY) she holds young research co-coordinator position and is also active in WG2: Molecular motion in confined systems.

Petra Kührová

Young Research co-Coordinator

Katarzyna M. Krupka

Katarzyna M. Krupka is a predoctoral researcher with a focus on computational chemistry, molecular physics, and subnanometric science. She graduated from the University of Wrocław in Poland, where she earned her Master degree in organic chemistry. Currently, she is a Doctoral Candidate in the Marie Skłodowska-Curie Actions Doctoral Network (MSCA DN) PHYMOL: Physics, Accuracy and Machine Learning: Towards the next generation of Molecular Potentials, specifically in the DC8 project led by Professor María Pilar de Lara-Castells in the AbinitSim Unit at IFF-CSIC in Madrid. Her main scientific interest concerns the state-of-the-art modeling of quantum materials, particularly metal atomic quantum clusters, with high-level ab initio methods.
Under the mentorship and supervision of Professor María Pilar de Lara-Castells, she is actively exploring unsupported and surface-supported subnanometric metal clusters and intermolecular interactions. Committed to making a positive impact through research, she also bridges the gap between science and art through graphic design.
Within the COST Action CA21101 “Confined Molecular Systems: from the new generation of materials to the stars” (COSY) she is an active member of Working Groups 1, 2, 3, 4 and holds a Social Media Manager position.

For an updated list of publications, visit the ORCID profile: https://orcid.org/0000-0001-6248-6710
LinkedIn: https://linkedin.com/in/katarzyna-m-krupka
X: https://twitter.com/kateium

Katarzyna M. Krupka

Social Media Manager

Valentyna Kuznetsova

Valentyna Kuznetsova is a scientific researcher in the Department of Physics at the University of South Bohemia in Ceske Budejovice, Czech Republic. She specializes in elucidating spectroscopy-structure relations of light-absorbing molecules and their excited state dynamics. Highly skilled in developing complex optical laser setups used in the study of pigment-protein complexes, she is passionate about building independent research groups and establishing new directions in the study of photoactive proteins.
Dr. Kuznetsova defended her PhD thesis in Biophysics in 2017 at the University of South Bohemia, focusing on the study of excited-state properties of photosynthetic pigments and pigment-protein complexes using ultrafast transient absorption spectroscopy. She investigated light-induced processes in photosynthetic pigments and their role in photoprotection (non-photochemical quenching mechanisms in cyanobacteria and plants), and contributed to the understanding of the role of debated carotenoids’ intramolecular charge transfer state in isolated pigments and light-harvesting antennas.
During her subsequent postdoc at the University of Jyvaskyla, Finland, she conducted a comparison study of photoactivation in plant and bacterial phytochromes using time-resolved visible and IR spectroscopies. During this time, she supported time-resolved crystallography experiments to establish spectroscopy-structure relations for photoactivated bacterial phytochrome microcrystals.
In her current position at the University of South Bohemia, Dr. Kuznetsova’s research has a broad scope, performing the study of photoactive proteins and photosynthetic complexes using multi-pulse and two-photon transient spectroscopies.

Within the COST Action CA21101 “Confined Molecular Systems: from the new generation of materials to the stars” (COSY) she is an active member of Working Groups 1 and 2 and holds a Social Media co-Manager position.

Selected publications:

  1. Kuznetsova V.; Fuciman M.; Polvka T. Relaxation dynamics of high-energy excited states of carotenoids studied by UV excitation and pump-repump-probe transient absorption spectroscopy. PCCP 25 (33), 2023.
  2. Skotnicova, P.; Staleva-Musto, H.; Kuznetsova, V.; et al. Plant LHC-like proteins show robust folding and static non-photochemical quenching. Nature Communications 12 (1), 2022.
  3. Claesson, E.; Wahlgren, W.X.Y.; Takala, H.; Pandey, S.; Castillon, L.; Kuznetsova, V.; et al. The primary structural photoresponse of phytochrome proteins captured by a femtosecond X-ray laser. eLife 9, 2020.

 

Valentyna Kuznetsova

Social Media co-Manager