CMSP

Europe/Rome 2021-03-03 11:00:00 2021-03-03 12:00:00 CMSP Seminar (Atomistic Simulation Webinar Series): van der Waals Dispersion Interactions in Biomolecular Systems Abstract:   Non-covalent interactions are paramount for the structure, stability, dynamics and response of biomolecular systems. Along with hydrogen bonding and electrostatics, van der Waals (vdW) dispersion contributes a crucial part in this regard. vdW forces arise from the long-range correlation between electrons and is inherently quantum-mechanical and many-body in nature. However, common approaches adopting a phenomenological, atom-pairwise formalism to describe biomolecular systems fail to capture the full complexity of vdW dispersion. In this webinar, I go beyond the pairwise approximation and present our recent advances within the many-body dispersion framework. Our developments enable the description and analysis of non-local electronic response, the range of vdW forces, and electron correlation beyond the random-phase approximation. This new set of tools and methods allows to show the heterogeneous character of electronic response in solvated systems, provides new insights into the non-local coupling within biomolecules, and highlights the role of so-far neglected contributions to the intermolecular interactions in realistic systems. For example, the quantum-mechanical many-body treatment of vdW dispersion reveals the importance of beyond-pairwise interactions in the context of protein folding and suggests a long-range persistence of electron correlation. This offers a new view on biomolecular processes, where electronic quantum fluctuations facilitate the emergence of collective dynamics instead of the traditional focus on local structural modifications. Overall, this webinar highlights the relevance of quantum many-body effects for the interactions in biomolecular systems and how they can provide a more comprehensive way of understanding complex processes such as protein folding, enzymatic action or allostery. Registration at: https://zoom.us/meeting/register/tJ0tdemspjkvE9EeAiCSb4T_zZypr8qwmo9g After registering, you will receive a confirmation email containing information about joining this seminar.   Virtual ICTP pio@ictp.it 3 Mar 2021

Europe/Rome 2021-03-10 11:00:00 2021-03-10 12:00:00 CMSP Seminar (Atomistic Simulation Webinar Series): Water hydrogen bonding around small hydrophobic solutes It is well known that molecular solutes have a strong influence on the structural and dynamic properties of the surrounding water. In our recent study, we identified the presence of enhanced water-hydrogen bonding in the vicinity of hydrophobic solutes using both IR spectroscopy and ab-initio molecular dynamics simulations. The water molecules involved in the strengthened hydrogen bonds were shown to exhibit extensive structural ordering and restricted mobility. We observed that a single pair of water molecules can form stronger hydrogen bonds with each other when not surrounded by intercalating water molecules. In this talk, we present simulation results that reveal a simple mechanistic picture of the hydrogen bond strengthening around small hydrophobic solutes. Registration details to be announced closer to the seminar date. Virtual ICTP pio@ictp.it 10 Mar 2021

Europe/Rome 2021-03-24 11:00:00 2021-03-24 12:00:00 CMSP Seminar (Atomistic Simulation Webinar Series): Towards an Experimental, Femtosecond-resolved, view of Hydrogen Evolution on Platinum *** DATE TO BE CONFIRMED *** Perhaps the most promising candidate for a source of H2 in future hydrogen driven global energy economy is the electrolytic splitting of H2O. For the reductive half of this reaction, i.e. the hydrogen evolution reaction (HER), Pt is the current champion catalyst and its cost and scarcity limit widespread deployment of devices based on this chemistry. The HER on Pt has been studied for decades and, for much of that time, an enormous amount of effort has been expended looking for alternative catalysts with similar activity and stability, largely without success. Part of the challenge of such materials discovery efforts is that why Pt is such an excellent HER catalyst is not well understood: there is no proposed HER mechanism that is consistent with all experimental observations (e.g. that can explain the dependence on electrolyte, Pt surface structure and pH). Experimentally characterising HER mechanism is challenging: measurements under steady-state nonequilibrium conditions cannot generally distinguish intermediates from unwanted side products and elementary processes with timescales of femtoseconds to seconds are all important in understanding reactivity. We approach this problem by performing perturbation experiments in which we alter the chemical potential of Pt electrons using a femtosecond optical pulse and monitor interfacial structure using a combination of femtosecond resolved electrical and optical techniques as the electronic excitation dissipates. In this talk I will show how experiments detecting femtosecond induced photocurrents suggest that charge transfer along the Pt-H bond can be inhibited by interfacial water structure, how the results of interface-specific vibrational spectroscopy suggest that adsorbed hydrogen readily diffuses between different types of atop adsorption sites, and how this mobility appears to dramatically change at 0 V vs. RHE. Registration details to be announced closer to the seminar date. Virtual ICTP pio@ictp.it 24 Mar 2021

Europe/Rome 2021-03-08 07:00:00 2021-03-10 21:00:00 Conference on Time Crystals | (smr 3593) Landau's idea of classifying phases of matter in terms of symmetry breaking is a cornerstone of modern physics. Can time-translation invariance be spontaneously broken? The possible existence of time-crystals was first addressed by Wilczek for quantum many-body systems, and together with Shapere for classical systems, launching an intense activity both theoretically and experimentally. Despite their conceptual simplicity and apparent similarity to ordinary crystals, they were experimentally observed only three years ago, eighty years after the Landau theory of symmetry breaking.  The field is continuing to grow fed with new theoretical ideas and experimental works. Main goal of the conference is to bring together the most active groups in the field to exchange their latest results. Topics that will be covered in the activity include: - discrete time-crystals - continuous time-translation symmetry breaking - dissipative time crystals - time-crystals in classical systems - condensed matter physics in time crystals Speakers: V. ELTSOV, Aalto University, Finland L. GUO, MPI for the Science of Light, Germany P. HANNAFORD, Swinburne University of Technology, Australia A. HEMMERICH, University of Hamburg, Germany V. KHEMANI, Stanford University, USA A. KOSIOR, MPI for Complex Systems, Germany O. KYRIIENKO, University of Exeter, UK I. LESANOVSKY, Nottingham University, UK W.V. LIU, University of Pittsburgh, USA J. MARINO, Mainz University, Germany A. NUNNENKAMP, Cambridge University, UK A. RUSSOMANNO, MPI for Complex Systems, Germany A. SANPERA, Universitat Autonoma Barcelona, Spain M. SCHIRO, College de France, France M. SEGEV, Technion, Israel A. SHAPERE, University of Kentucky, USA H. TAHERI, University of California Riverside, USA M. UEDA, University of Tokyo, Japan P. VAN DER STRATEN, Utrecht University, The Netherlands F. WILCZEK, MIT, USA N. YAO, UC Berkeley, USA O. ZILBERBERG, ETH Zurich, Switzerland   Online - ICTP pio@ictp.it 8 Mar 2021 - 10 Mar 2021

Europe/Rome 2021-03-22 07:00:00 2021-03-24 21:00:00 Adriatic Conference on Strongly Correlated Systems | (smr 3600) Online - ICTP pio@ictp.it 22 Mar 2021 - 24 Mar 2021

Europe/Rome 2021-05-24 08:00:00 2021-05-28 22:00:00 Workshop on Physics and Chemistry of Solid/Liquid Interfaces for Energy Conversion and Storage | (smr 3577) The purpose of the online workshop is to bring together scientists working on the characterization of electrochemical interfaces at the atomistic level, and developing characterization methods, to discuss developments, current challenges, and perspectives. The workshop is dedicated to the characterization of electrochemical interfaces by means of advanced experimental and theoretical techniques.   The focus will be on the understanding at atomic level of interface structure and stability, charge dynamics and charge transfer, chemical adsorption and reactivity. Space will be devoted to advances in interface-sensitive characterization techniques. Consequences of the progress in the field will be discussed in the context of applications to catalysis, energy conversion and storage, and environmental remediation.  Topics: Atomic structure of electrochemical interfaces  Charge dynamics and charge transfer Electrochemical reactions at interfaces Interface-sensitive experimental techniques  Computer simulations of electrochemical interfaces  Speakers: ​A. BIEBERLE-HÜTTER, DIFFER, the Netherlands R.K. CAMPEN, Fritz Haber Institute, Germany K. CHAN, Technical University of Denmark, Denmark J. CHENG, Xiamen University, China  T. CUK, University of Colorado Boulder, USA   J.R. DURRANT, Imperial College London, UK   A. GROSS, University of Ulm, Germany   J. LIBUDA, University Erlangen-Nürnberg, Germany   D. PRENDERGAST, Lawrence Berkeley National Laboratory, USA   R. SCHLÖGL, Fritz Haber Institute, Germany M. SPRIK, University of Cambridge, UK  P. STRASSER, TU Berlin, Germany   M. TODOROVA, MPI for Iron Research, Germany   F.M. TOMA, Lawrence Berkeley National Laboratory, USA R. VAN DE KROL, Helmholtz Zentrum Berlin, Germany Registration: There is no registration fee.   Online - ICTP pio@ictp.it 24 May 2021 - 28 May 2021

Europe/Rome 2021-05-31 08:00:00 2021-06-11 22:00:00 6th African School on Electronic Structure Methods and Applications (ASESMA-2020) | (smr 3578) Online - ICTP pio@ictp.it 31 May 2021 - 11 Jun 2021