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Newsletter - April 2018

Dear MARVEL'ers,

please find below our April newsletter, with all the news, highlights,  feature stories, and events that are related to the MARVEL community.

Notably, we will have in Lausanne on Sep 10-12 the International  Workshop on Computational Design and Discovery of Novel Materials (COMDI 2018, https://sites.google.com/view/comdi2018, poster deadline on Apr  30), with a very distinguished speakers' lineup; Lausanne will also host the annual meeting of the Swiss Physical Society
(https://www.sps.ch/en/events/sps-annual-meeting-2018,
poster deadline also on Apr 30), while Basel will host PASC 2018 (https://pasc18.pasc-conference.org)

The website is becoming very lively - you are very welcome to use it and send us news, success stories, events, job offers, or any other  information at info@nccr-marvel.ch - you can also follow us on Twitter,  at @nccr_marvel, or play around with the ever growing amount of data, services, and tools available on the Materials Cloud (http://materialscloud.org).

Nicola Marzari, Director of the NCCR MARVEL

Feature Story

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.

What MARVEL is doing is a dream come true for researchers in the field

Scott Auerbach, Professor of Chemistry and Chemical Engineering at the University of Massachusetts, Amherst, USA, arrived at MARVEL as a visiting professor at the beginning of February. Here for five months, he is continuing his research on zeolites, using simulations to better understand the chemistry that goes on inside these nanoporous materials as well as investigating how they form in the first place. He is also skiing and enjoying the lake. Here is a conversation with Prof. Auerbach to get his take on MARVEL.

Last moment to submit an abstract!

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 extended until 20 June 2018.

MARVEL Junior Seminars

MARVEL Junior Seminar — May 2018

May 03, 2018, from 12:15 until 13:30, EPFL, MED 0 1418

Welcome to the 16th MARVEL Junior Seminar on Thursday May 3, 2018, 12:15 pm, EPFL, room MED 0 1418. Nicola Colonna (EPFL, THEOS) gives a presentation on 'Koopmans-compliant functionals: A reliable and efficient tool for the prediction of spectroscopic quantities' and Francesco Maresca (EPFL, LAMMM) on 'Structure and mobility of the austenite/martensite interface in steels'. The seminar is facilitated by Davide Campi.

Check the programme of upcoming MARVEL Junior Seminars here.

MARVEL Distinguished Lecture

MARVEL Distinguished Lecture — Raffaele Resta

May 23, 2018, from 16:15 until 17:15, EPFL, Room MXF1

Wednesday May 23, 2018, 16:15 pm, EPFL, Room MXF1, Prof. Raffaele Resta (Democritos, IOM-CNR, Trieste, Italy), Geometrical observables of the electronic ground state.

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

AiiDA news: The latest version of AiiDA v0.11.4 was released on April 3, 2018.

Congratulations!

IBM Research Forschungspreis 2017 awarded to master student in Jürg Hutter's group

Corina Keller, a student in Jürg Hutter's group at the University of Zurich, is awarded the IBM Research Forschungspreis for her MSc Thesis entitled “Simulation of Dynamic Atomic Force Microscopy Images". She will receive the prize from the president of the University next week during the Dies Academicus.

Former MARVEL postdoc Giulia Palermo nominated Assistant Professor at University of California Riverside

Giulia Palermo is a computational biophysicist with expertise in molecular simulations. She was an early post-doctoral scientist in the NCCR MARVEL affiliated group of Prof. Ursula Röthlisberger at EPFL from 2014 until 2016, where she earned expertise in ab-initio molecular dynamics (MD) methods and in their application to biological systems.

Other Events and News

Join users and developers’ meetings to improve AiiDA functionalities!

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!

Almost famous, a woman behind the codes - watch the recorded film

Watch the videos made during this event! On November 15, 2017, CECAM and NCCR MARVEL invited a truly outstanding representative of the first generation of coders, Mary Ann Mansigh Karlsen, to share her recollections of those pioneering efforts.  

2018 Workshop on Fortran Modernization for Scientific Applications (ForMoSA18)

Jun 06, 2018, 9:00 until Jun 08, 2018, 15:00, University of Zurich

The three days workshop is aimed at programmers, active in the development of a scientific application written in Fortran, who want to write modern code or modernize existing codes. It consists of lectures, invited speakers presentations, and practical hands-on sessions. The workshop is free of charge, registration is required before the end of April 2018.

2018 High-school students summer camp

Jun 25, 2018, 9:00 until Jul 06, 2018, 13:00, EPFL, Lausanne

The 2-week camp entitled "From atoms to computers — Discovering scientific programming"  is open to teenagers aged 16 to 19 years old, corresponding to the last two years of high-school, with no high-level in maths or physics prerequisite and no prior programming knowledge required. Half of the seats are reserved for young women.

CECAM/Psi-k School - Path Integral Quantum Mechanics: From the Basics to the Latest Developments

Jun 25, 2018, 9:00 until Jun 29, 2018, 17:00, CECAM HQ in Lausanne, Switzerland

As with all CECAM events, there are no conference fees, but it is essential that students apply soon, as only a limited number of seats can be offered. Due to generous funding from CECAM, Psi-k, and MARVEL, organizers will be able to provide partial funding to cover travel or accommodation to some participants. Review of applications for funding will begin on March 2nd, 2018 and will continue until all funding has been allocated.

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.

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

Computational biophysics postdoctoral position @University of California Riverside

One post-doctoral position is available in the group of Dr. Giulia Palermo at the University of California Riverside (UCR) in computational biophysics. 

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