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Theoretical searches for innovative materials for energy harvesting and storage

Evolution towards a renewable future demands application-specific materials. Hence, targeted in silico searches across chemical space are emerging as critical tools for accelerated materials discovery. This symposium covers all aspects of those efforts, focusing on technologically paramount areas.


In the context of our civilization’s growing dependence of technology, the prediction of global shortages of natural resources - both oil and critical raw materials – is among the gravest concerns facing humanity. The situation calls for a rapid transition towards renewable energies and more resource-efficient technologies in critical areas like electricity generation and transportation. Furthermore, technological development in new areas like the Internet of Things, and advances in nanotechnology, require energy harvesting and storage at scales far removed from current mainstream solutions.

Ushered by advances in statistics and computational power, a new kind of dynamics between theory and experiment is emerging in materials science, with the potential to accelerate materials discovery to meet the increased demand for task-specific materials. This new approach enables the exploration of large areas of chemical space in search of good candidate materials with optimal values of a target property. The heightened demand for automation, advanced analysis and predictive capabilities inherent to this new method put it in an exciting crossroads between chemistry, mathematics and computational science.

This transversal multidisciplinary approach is the key ingredient of the European Energy oriented Centre of Excellence (EoCoE) which aims to accelerate the transition to a reliable low carbon energy supply exploiting the ever-growing computational power of HPC (High Performance Computing) infrastructures. The ambitious goal of the Materials4Energy community, one of EoCoE’s pillars, is to harness the synergies between disciplines to attain groundbreaking materials design for energy applications.

The symposium aims to bring together key researchers in all fields of study related to theoretical discovery of materials for energy applications to exchange achievements and develop future collaborations. The selection of speakers reflects a desire to turn this symposium into an interdisciplinary meeting point: the organizers believe that the unusual blend of researchers working on solid crystals, organic liquids, and pure methodology will set the event apart from more typical meetings.

All aspects of theoretical materials discovery fall within the scope of the symposium, including: predictive calculation of material properties, computational thermodynamics, generation of descriptors, materials databases, machine-learning methods, and specific applications.

Hot topics to be covered by the symposium:

The symposium will be divided in sessions, dedicated to materials discovery in connection with specific applications, including but not limited to: batteries and other electrochemical devices, hydrogen storage, carbon capture, solar power, small scale energy harvesting/scavenging (thermoelectrics, piezoelectrics…)

List of invited speakers:

  • S. Curtarolo (Duke University, Durham, USA),
  • R. Ramprasad (University of Illinois, USA),
  • C. Wolverton (Northwestern University, Evanston, USA),
  • J. Even (INSA-Rennes, CNRS, France),
  • F. Giustino (University of Oxford, UK),
  • A. De Vita (King’s College, London, UK),
  • A. Igartua, (TEKNIKER, Spain),
  • C. Massobrio (IPCMS-CNRS, Strasbourg, France)

Scientific committee members:

  • M. Buongiorno Nardelli (University of North Texas, Texas, USA),
  • N. A. Katcho (CIC Energigune, Minano, Alava, Spain),
  • W. Li (Shen Zhen University, China),
  • S. Sanvito (CRANN, Trinity College, Dublin, Ireland),
  • I. Savic (Tyndall Institute, Cork, Ireland),
  • C. Schröder (Institute of Biological Chemistry, University of Vienna, Austria),
  • L.M. Varela Cabo (University of Santiago de Compostela, Spain),
  • A. Walker (University of Bath, UK),
  • N. Novakovic (University of Belgrade, Serbia),
  • P. Pochet (INAC, CEA Grenoble, France),
  • M. Salanne (CNRS, Pierre et Marie Curie University, France),
  • U. Aeberhard (FZJ, Jülich, Germany),
  • F. Stassin (EMIRI, Energy Materials Industrial Research Initiative, Belgium),
  • A. Di Carlo (University of Tor Vergata, Rome, Italy),
  • S. Fabris (Centro Democritos, CNR-IOM, Italy),
  • P. Asinari (Politecnico di Torino, Italy)


A single Best Student Presentation Award will be granted by the symposium and its sponsors, either to a poster or to an oral presentation. The winner will be nominated on the last day of the symposium.


The papers will be published in a special issue of Computational Materials Science (Elsevier) to which all invited speakers will be asked to contribute.


This symposium is supported by the European Energy oriented Centre of Excellence (EoCoE), grant agreement number 676629, funded within the Horizon2020 framework of the European Union.

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Symposium organizers
Jesús CARRETE MONTANAInstitute of Materials Chemistry, TU Wien

Getreidemarkt 9/165, A-1060 Vienna, Austria

+43 (0) 6803300610
Massimo CELINOEnergy Technologies Department, ENEA

C. R. Casaccia, Via Anguillarese 301, 00123 Rome, Italy

+39 0630483871
Natalio MINGOLaboratory for Innovation in New Energy Technologies and Nanomaterials, CEA Grenoble

17 rue des Martyrs, 38054 Grenoble, France

+33 (0) 438780160