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MODELLING

I

Atomic-scale design protocols towards energy, electronic, catalysis and sensing applications

Functional materials are of fundamental importance for the advances of new technologies. The objective of this symposium is to discuss the state of the art  of atomic-scale simulative and experimental protocols to design novel functional nanostructured materials.

Scope:

Nanostructured materials are essential building blocks for the fabrication of new devices for energy harvesting/storage, sensing, catalysis, magnetic and optoelectronic applications. However, due to the increase of technological needs, it is essential to identify new functional materials and improve the properties of the existing ones. Device performance can be enhanced tailoring the properties of materials at the nanoscale. Intensive research activities have been devoted to the synthesis of nanomaterials and to the characterization of their properties during the last years. However, the discovery of novel functional materials – non-linear photonic crystals, multiferroics, layered Van der Waals and perovskite-like heterostructures, nanotubes, functionalized surfaces, thin films, interfaces, etc. – requires that we understand the atomic structural principles governing the response to external stimuli. In this  perspective, the symposium will focus on the recent developments of design strategies for smart materials. Particular emphasis will be made on synergistic investigations involving experimental, materials informatics, and computational approaches, which can provide the fundamental understanding of these materials as well as new insights necessary to guide and accelerate the search of materials with targeted functionalities. The symposium will be a unique opportunity to bring together experimental and computational researchers from various communities (physicists, chemists, engineers, computational and materials informatics scientists) who could pave the way to a new generation of functional materials.

Hot topics to be covered by the symposium:

  • Design of 2D nanomaterials (nanoparticles, nanotubes, Transition Metal Dichalcogenides)
  • Design of 3D nanomaterials (molecular crystals and perovskite-based materials for energy harvesting/storage devices
  • Layered heterostructures and interfaces
  • Quantitative prediction of structural response to external stimuli
  • Catalytic, sensing, electronic, photonic and optoelectronic applications
  • Instrumentation and analysis technique development (hardware, software)

Confirmed invited speakers:

  • Albert Bruix, TU Munich, Theoretical Chemistry, Germany
  • Aleix Comas Vives, ETH Zürich, Switzerland
  • Vincenzo Fiorentini, Università di Cagliari, Italy
  • Cesare Franchini, University of Vienna, Austria
  • Luca Ghiringhelli, Fritz Haber Institute, Germany
  • Axel Gross, Institute of Theoretical Chemistry, Ulm University, Germany
  • Geoffroy Hautier, Université Catholique de Louvain, Belgium
  • Yuqing Huang, Linköping University, Sweden
  • Jorge Íñiguez, Luxemburg Institute of Science and Technology, Luxemburg
  • Nuria Lopez, Institut Català d'Investigaciò Quìmica, Spain
  • Pablo Ordejon, Institut Català de Nanociència i Nanotecnologia, Spain
  • Rossitza Pentcheva, Universität Duisburg-Essenadd, Germany
  • Jonathan Skelton, University of Bath, United Kingdom
  • David C. Smith, University of Southampton, United Kingdom
  • Taylor D. Sparks, University of Utah, USA
  • Alessandro Stroppa, CNR-SPIN L’Aquila, Italy
  • Matthias Vandichel, Chalmers, Sweden

Scientific committee:

  • David Lewis, University of Manchester, United Kingdom
  • Steven May, Drexel University, USA
  • Michele Saba, Università di Cagliari, Italy
  • Spyros Yannopoulos, Institute of Chemical Engineering Sciences, Greece
  • Hongbin Zhang, Technische Universität Darmstadt, Germany

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Symposium organizers
Antonio CAMMARATACzech Technical University in Prague

Department of Control Engineering, Karlovo Náměstí, 13, 121 35, Prague 2, Czech Republic

cammaant@fel.cvut.cz
Danilo PUGGIONINorthwestern University

Department of Materials Science and Engineering, 2220 Campus Drive, Evanston, Illinois 60208, USA

danilo.puggioni@northwestern.edu
Remedios CORTESEUniversità degli Studi di Palermo

Dipartimento di Fisica e Chimica, Viale delle Scienze ed.17, 90128, Palermo, Italy

remedios.cortese@unipa.it