Newsletter - July 2018

Dear MARVEL'ers,

let me share with all of you the great news that MARVEL has been
approved for Phase II (2018-22), with flying colours. This is an
occasion for me to thank everyone involved, from the faculty to the
students and researchers to the management team, for all the
sustained and genuine effort - and especially to engage the SNSF
in the recommendations that were made; this was very important,
and I thank you a lot.

As is now customary for Phase II, we are approved for year 5 at
100% (steady-state funding); in December the decision will be made
for Years 6-8, where funding could ramp up or decrease, to a total
for Phase II that is between 80% and 120% of the Phase I. This
bonus will be scored largely on our activities in KTT, equal
opportunities, education, and communication - so please take note, and
keep informing the management (info@nccr-marvel.ch) of anything of note.

Happy reading,

nicola

Breaking News

EPFL and Solvay team up on an atomic-scale modeling project

EPFL — through the National Centre of Competence in Research MARVEL — recently signed an agreement with the firm Solvay. The aim of this partnership is to use quantum modeling to gain greater insight into physical and chemical phenomena and predict innovative materials and composites with a promising range of properties.

Magnetic spirals for spiralling data

With internet use ever expanding, there is an urgent need for more energy efficient data storage. Current technology records data in the magnetic state of a material using a magnetic field generated by an electric current. Energy efficiency would be enormously improved if we could replace the magnetic field by an electric field. Manipulating a material’s magnetisation by an electric field is not straightforward, however. Multiferroic magnetic spirals are one of very few ways this might be achieved, but these tend to be stable only at temperatures way below normal device operating conditions. In a series of papers, MARVEL groups led by Nicola Spaldin at ETHZ and Marisa Medarde at PSI show that magnetic spirals can be tuned and stabilised beyond room temperature by manipulating chemical disorder. This new mechanism may be exploited in the design of energy efficient data storage devices where the magnetisation is controlled by an electric field.

A machine learning algorithm can predict inexpensively the complex structure of silicon structures, and identify active (left) and inactive (right) drugs for a given target protein, using a small number of reference calculations or experiments. Credits: Michele Ceriotti, EPFL and co-authors.

ChemAlive - MARVEL collaboration wins grant to boost machine learning approaches to real-time chemical and reaction modelling

Founded in December 2014, ChemAlive (www.chemalive.com) has already gained contract business with customers such as Biosynth in Switzerland and internationally with Saudi Aramco (Aramco Services Center) to validate quantum chemistry in an industrial setting and guide the design of specific on-line tools to be launched as a software as a service (SaaS) in the third quarter of 2018. ChemAlive has also won the support of influential start-up accelerators, taking away the Gold Award, for example, from the MassChallenge Accelerator.

MARVEL labs collaborate to revolutionize computational metallurgy

Close collaboration between two NCCR MARVEL labs may soon result in a fundamental change to the traditional simulation approaches in computational metallurgy and a deeper understanding of how processing and composition affect the properties of metals and their alloys.

Read Nataliya Lopanitsyna'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 diffuse this information. All the information is available on http://nccr-marvel.ch/inspire.

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 Events and News

Two MARVEL sessions at the 2018 SPS Annual Meeting!

Aug 28, 2018, 10:00 until Aug 31, 2018, 19:00, EPFL

The next annual SPS meeting is organized in collaboration with the Swiss Institute of Particle Physics (CHIPP) and the NCCR MARVEL (Computational Design and Discovery of Novel Materials). The program will consist of the approved mix of plenary talks, topical sessions and poster exhibition. Abstract submission is EXTENDED until Sunday May 13, 2018.

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.

The latest version of AiiDA v0.12.1 was released on June 18, 2018.

Are you interested in participating in AiiDA related meetings in the future, and in receiving news and announcements pertaining to AiiDA? Make sure to subscribe to the AiiDA user mailing list!

Job Opening

MARVEL Review and Retreat January 2025

Jan 13, 2025, 17:00 until Jan 15, 2025, 14:00, Sunstar Hotel, Grindelwald

The eleventh MARVEL Review and Retreat will take place on January 13-15, 2025. The event will gather all MARVEL members, group leaders as well as postdocs and students. Presentations will show to all the community where the projects stand and what are the next steps.

CECAM-MARVEL Classics in molecular and materials modelling: David Ceperley and Claudia Filippi

Jan 27, 2025, from 15:00 until 17:30, Online + BCH 2103, EPFL

David Ceperley (University of Illinois Urbana-Champaign, USA) and Claudia Filippi (University of Twente, NL) will give a joint lecture on "Quantum Monte Carlo, in what will be the 11th event in the series "Classics in molecular and materials modelling" hosted by CECAM and MARVEL.

MARVEL Distinguished Lecture — Gerbrand Ceder

Jan 30, 2025, from 15:00 until 16:15, Zoom + MED 2 1124 (EPFL)

The 39th NCCR MARVEL Distinguished Lecture will be given by Prof. Gerbrand Ceder (University of California, Berkeley).

CECAM-MARVEL Mary Ann Mansigh series: Science and diplomacy

Feb 28, 2025, from 10:00 until 12:30, BCH2103, EPFL + online

CECAM and MARVEL present a new event in our Mary Ann Mansigh Conversation series. In these complex times, we believe that the theme of Science and Diplomacy is of utmost relevance. We plan to address it from points of view that include education and scientific exchange in developing countries, the potential of computational science as a facilitator for diplomacy, actions of international institutions promoting peace and disarmament, and the management of cooperative research infrastructures in problematic areas.

MARVEL Distinguished Lecture — Alexandre Tkatchenko

Mar 06, 2025, from 16:00 until 17:15, Zoom + MED 2 1124 (EPFL)

The 39th NCCR MARVEL Distinguished Lecture will be given by Prof. Alexandre Tkatchenko, University of Luxembourg. He will be presenting a lecture entitled: "AI-Driven Fully Quantum Biomolecular Simulations".

Watch the short movie from this link.

The third MARVEL site visit took place at EPFL on April 10-11, 2018. At this occasion, the Review Panel —international board of evaluation of the NCCR MARVEL— met the members of the project.

Follow MARVEL on Twitter (@nccr_marvel).

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