We are pleased to send you the seventh issue of the NCCR MARVEL newsletter!
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Newsletter - August 2018

Dear MARVEL'ers,

a few words of introduction as our activities gain momentum again, with
the COMDI2018 Conference, the Review-and-retreat, the Distinguished
Lectures, and the new series of Junior Seminars, all detailed below.

Two important things are also happening - first, I want to very warmly
welcome Prof Berend Smit as our new Deputy Director, and Prof William
Curtin as a new member of an expanding Executive Committee, 
complementing Prof Alfredo Pasquarello and Prof Thomas Schulthess.

Neither Berend nor Bill require an introduction for their scientific 
accomplishments, so let me just add that they also bring very welcome
and precious vision, expertise, management skills and industrial liaisons 
to the project. Berend was the director of CECAM before moving to 
Berkeley, and there  he coordinated the Energy Frontier Research Center
of the US Department of Energy on gas separation and clean energy; once
back at EPFL, he directed the Energy Center. At Brown University, Bill 
was the Director of the Center for Advanced Materials Research,  and the 
Director of the NSF Materials Research Science and Engineering Center, 
before joining EPFL as the head of Mechanical Engineering.

Berend and Bill have extensive experience in
interacting with industry, with early stints at Shell and BP, 
respectively, and later on with numerous collaborations - at Brown
Bill was the founding Director of the General Motors/Brown Collaborative 
Research Laboratory on Computational Materials Science, and in MARVEL he
will have a special focus on Tech Transfer activities.

Many thanks to them, and to all in the executive, for the engagement in 
all aspects of the MARVEL operations - I'm very grateful for the 
intellectual support and vision, in addition to the sharing of 
responsibilities, and to Alfredo and Thomas for having carried the
heavy weight of getting all of this started, in Phase I, and for
their sustained commitment in Phase II.

Second, I wanted to let you know that Dr Nathalie Jongen, our
Program Manager, will leave us at the end of September. This was
written in the stars - when Nathalie joined us, she brought
all her experience in managing CCMX and the materials and industrial
landscape in Switzerland, but also told us that she wanted more and
more to dedicate herself to her own, already established,
professional activity. Well, now is the time for her to make the
full jump, and we wish her all the very best for the future work,
and thank her for all the care and passion put in MARVEL in the last 
years - ad astra!

Nicola Marzari

Highlight

Machine learning and volcano plots: a very 21st century search for the philosopher’s stone

Catalysts are essential to an endless number of chemical reactions. The right catalyst can make the difference between a process that is industrially viable and one that is not. Identifying new and better catalysts is therefore an important focus of chemical research. In a series of papers, Prof. Clemence Corminboeuf (EPFL) and her colleagues have explored the possibility of extending the use of volcano plots to identify ideal catalysts from heterogeneous and electro-catalysis to homogeneous catalysis. Teaming up with the group of Prof. Anatole von Lilienfeld (University of Basel), the latest paper in the series moreover shows how using quantum machine learning models in combination with volcano plots could considerably speed up discovery.  

Read MARVEL Highlights here.

INSPIRE Potentials – MARVEL Master's Fellowships

Norma Rivano

Read Norma Rivano's testimonial.


The INSPIRE Potentials – MARVEL Master's Fellowships are developed to empower excellent female students to pursue a career in a field of science where women are still strongly underrepresente. They consist of a 6-month 12'000 CHF fellowship (+ 500 CHF for travel + separate coverage of tuition fees and medical insurance (for non EU participants)). The yearly application deadlines are on 15 April and 15 October.

To extend publicity and to encourage more female students to apply, we count on you to broadcast this information. All the information is available on http://nccr-marvel.ch/inspire.

MARVEL Junior Seminars

MARVEL Junior Seminar — October 2018

Oct 04, 2018, from 12:15 until 13:30, EPFL, MED 0 1418

Welcome to the 18th MARVEL Junior Seminar on Thursday October 4, 2018, 12:15 pm, EPFL, room MED 0 1418. Benjamin Meyer (EPFL, LCMD) gives a presentation on 'Revealing the interplay between covalent and non-covalent interactions in organic molecular crystals under pressure with DORI' and Binglun Yin (EPFL, LAMMM) on 'First-principles-based prediction of yield strength in the RhIrNiPdPtCu high entropy alloy'. The seminar is chaired by Davide Campi.

Check the programme of upcoming MARVEL Junior Seminars here.

Are you interested in participating in AiiDA related meetings, and in receiving news and announcements pertaining to AiiDA? Make sure to subscribe to the AiiDA user mailing list! The latest version of AiiDA v0.12.1 was released on June 18, 2018. 

MARVEL Distinguished Lecture

Thursday September 6, 2018, 16:15 pm, EPFL, Room MXF1, 
Prof. Sally Price (University College London, UK), 
Can we predict how pharmaceuticals will crystallize?

Abstract — Crystal Structure Prediction (CSP) methods were developed on the assumption that an organic molecule would crystallize in its most stable crystal structure. Even implementing this approach is a challenge to computational chemistry methods, as shown by the Cambridge Crystallographic Data Centre’s blind tests. Polymorphism adds additional challenges, as this is usually a kinetic phenomenon with metastable polymorphs being unable to transform to the more stable structure in the solid state.  Abstract continues here

Did you miss previous MARVEL Distinguished Lectures? Check the LEARN section on materialscloud.org to watch them. 

Other News

Quantum chains in graphene nanoribbons

Empa researchers, members of the NCCR MARVEL, together with colleagues from the Max Planck Institute for Polymer Research in Mainz and other partners, have achieved a breakthrough that could in future be used for precise nanotransistors or – in the distant future – possibly even quantum computers, as the team reports in the current issue of the scientific journal "Nature".

Feedback from the latest AiiDA tutorial in Bologna

Another AiiDA tutorial, sponsored by PRACE and the H2020 MaX Centre of Excellence, was organized in collaboration with the Italian CINECA supercomputer centre, who hosted the event. The tutorial took place between May 29 and June 1, 2018, at CINECA Bologna (Italy).

Two new INSPIRE Potentials fellows will join MARVEL for their Master's research projects

We are happy to announce that Charlotte Müller (UZH, CH) and Maria Bilichenko (Oles Honchar Dnipro National University, UA) have been granted an INSPIRE Potentials – MARVEL Master's Fellowship at the April 2018 call. Both will join the lab of Jürg Hutter at UZH for a 6-month Master's research project.

Other Events

Hot-Topic MRS webinar on Machine Learning, AI, and Data-Driven Materials Development and Design

Sep 12, 2018, from 12:00 until 13:30, online (ET)

This webinar is a precursor of Symposium GI01, Machine Learning, AI, and Data-Driven Materials Development and Design, to be held during the 2018 MRS Fall Meeting & Exhibit in Boston.

Hot-Topic MRS webinar on Data-Centric Science for Materials Innovation

Sep 26, 2018, from 12:00 until 13:30, online (ET)

The talks in this webinar will complement the MRS Bulletin issue, and an interactive Q&A will be held with each of the speakers following their talks.

Workshop - Artificial intelligence applied to chemistry and materials science

Sep 28, 2018, from 9:00 until 17:00, Institut de Chimie et des Matériaux Paris-Est, Thiais, France

This workshop aims to bring together French and European actors on the theme of artificial intelligence (AI) applied to chemistry and materials science. With both general and specific presentations, this meeting will be an opportunity to define the state of the art about applications of AI in fields like solid-state chemistry.

CCMX – NCCR MARVEL Materials Science Day 2018

Oct 04, 2018, from 9:40 until 17:00, Welle 7, Bern

Make sure to network with colleagues from the materials science scene in Switzerland! The NCCR MARVEL and CCMX are co-organizing their second Materials Science day, featuring both experimental and modelling approaches to current challenges in materials science. 

Job Opening

Two open positions for computational materials scientist/software scientists on data and services

Two positions for computational materials scientists/software scientists are available at the Ecole Polytechnique Fédérale de Lausanne (EPFL, Lausanne, Switzerland) in the group of Prof. Nicola Marzari.

With the new GDPR regulation enacted, we want to remind you that

1. in terms of personal data, we only store your first name, last name, organization and email address to which this newsletter is sent;

2. you are receiving this newsletter because you have been in contact with MARVEL or have subscribed to it. If you think that you have been involved by error or if you no longer wish to receive it, you can unsubscribe using the link at the bottom of this email. Let us know if you also want to have your data removed from our database.

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