Second issue of the NCCR MARVEL industrial e-letter
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MARVEL Industrial Newsletter

February 2018

We are pleased to send you the second issue of the Industrial Newsletter of the NCCR MARVEL, the Swiss Center on Computational Design and Discovery of Novel Materials, created in May 2014 by the Swiss National Science Foundation.

With EPFL as the leading house, MARVEL is directed by Prof. Nicola Marzari and currently involves 41 principal investigators across 12 Swiss academic institutions.

We are interested in developing broad industrial partnerships focused on the discovery of materials with specific properties or on new methodological approaches, over a medium- to long-term perspective. We are active in application fields such as energy harvesting and storage, CO2 capture, information & communication, small molecular compounds for pharmaceuticals or chemistry, structural alloys, etc.

Do not hesitate to contact us for more information, and please follow us on Twitter (@nccr_marvel) to keep up to date with the latest news. Moreover, we are organizing an International Workshop on Computational Design and Discovery of Novel Materials – COMDI 2018 - from 10 to 12 September in Lausanne. Industrial participants are highly welcome !

Nicola Marzari, Director of the NCCR MARVEL
Pascale Van Landuyt, Industrial Liaison & Tech Transfer Officer

Feature Stories

AiiDA manages, preserves and disseminates the simulations, data and workflows of modern computational science

Advances in high-performance computing, improvements in the computer codes behind quantum–mechanical simulations and the emergence of curated materials databases have turned high-throughput computing into an essential tool in materials discovery and design.  

MARVEL team shows how properties of amorphous aluminum oxide can be tuned by electrochemical anodizing

Research groups supported by NCCR MARVEL used a combination of experimental and theoretical methods to show that structural and dielectric properties of amorphous aluminum oxide can be tuned through electrochemical anodizing, an industrially relevant surface treatment technique.

Scientific Highlight

The image shows the two-dimensional TiO2 structure with its hexagonal lattice in the top left with the incident photons represented by a beam of light. As water molecules enter from the bottom left, they dissociate into their constituents, O2 and H2.

Machine learning accelerates discovery of new 2D structure of titanium dioxide

A new combination of structure prediction and machine learning methods has led to the discovery of a new 2D titanium dioxide structure that could eventually be used in hydrogen generation and energy storage.

News

Launch of the EMMC-CSA open forum

The European Materials Modelling Council Coordination and Support Action (EMMC-CSA) working group for Professional Software Deployment is excited to launch a new open forum Stack Exchange site dedicated to Software for Materials Modelling, for the European modelling community and International colleagues.

PRACE-MaX Tutorial on high-throughput computations: general methods and applications using AiiDA @CINECA

May 30, 2018, 9:00 until Jun 01, 2018, 17:00, CINECA, Italy

This tutorial is organized for 40 students, postdocs and researchers interested in applying high-throughput computations in their research and interested in learning how to use the AiiDA platform. Registration is open until April 16, 2018.

The latest version of AiiDA 0.11.0 has been released!

Save the Date!

EPFL Rolex Learning Center. Photo by Alain Herzog

International Workshop on Computational Design and Discovery of Novel Materials

Sep 10, 2018, 9:00 until Sep 12, 2018, 12:40, EPFL

Visit the COMDI 2018 website! The International Workshop on Computational Design and Discovery of Novel Materials, open to the international community active in the field of MARVEL, will take place on September 10-12, 2018 at the SwissTech Convention Center, Lausanne. Registration is now open.  The deadline for submitting abstracts is 30 April 2018

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NCCR MARVEL / EPFL STI PRN-MARVEL / Station 9 / 1015 Lausanne / Switzerland