We are pleased to send you the 45th issue of the NCCR MARVEL newsletter
Home    /    Highlights    /    News    /    Events
Newsletter - November 21, 2022

Dear MARVEL'ers,

Please find below our latest newsletter, with highlights and news linked to the MARVEL community.  

Read about a new data-driven procedure categorizing zeolite structures into compositional classes, which helps identify promising synthetic candidates and suggest likely chemical compositions; read too about a new organocatalysts database to drive reaction optimization methods in organic synthesis. Among others, you can learn about polarons free from many-body self-interaction in density functional theory, and about how OSSCAR's interactive approach supports teaching and fosters computational thinking.

Congratulations to former MARVEL member Michele Simoncelli for receiving the 2022 EPFL Doctorate Award for his thesis on the theory of heat conduction in solids, and to MARVEL PI Bill Curtin, who is the 2022 recipient of the Multiscale Materials Modelling Distinguished Career Achievement Award.

Take note of major events happening in December: the CECAM-MARVEL Classics in molecular and materials modelling with tackle dynamical mean-field theory, with our guests Gabriel Kotliar and Antoine Georges (Dec.8); and the next MARVEL Distinguished Lecture will feature Heather Kulik, addressing materials discovery in challenging spaces with machine learning, from transition metal complexes to metal-organic frameworks (Dec.13).

Research highlights

Data-driven “sorting hat” ranks synthesizability of hypothetical zeolites, suggests likely chemical compositions

Zeolites are nanoporous frameworks that can be applied in a number of industrial processes, particularly in separation and catalysis. While much effort has been put into identifying and synthesizing new zeolite structures, success has been largely theoretical. While massive databases of hypothetical zeolites have been generated, containing millions of new framework structures, none has been made in the lab. In the paper “Ranking the synthesizability of hypothetical zeolites with the sorting hat,” NCCR MARVEL’s Michele Ceriotti, EPFL professor and head of the School of Engineering’s Laboratory of Computational Science and Modelling, and colleagues present a data-driven procedure for distinguishing known structures from hypothetical ones and categorizing them into compositional classes. The approach helps identify promising synthetic candidates and suggests likely chemical compositions, providing a sort of recipe for materials chemists.

New organocatalysts database to drive reaction optimization methods in organic synthesis

Simone Gallarati and a team led by Professor Clemence Corminboeuf, head of the Laboratory for Computational Molecular Design at EPFL, have created a dataset containing thousands of organic molecules that have been mined from the literature and from the Cambridge Crystallographic Database, and enriched with species generated in a combinatorial fashion by recombining molecular building blocks.  The result is a map that could help researchers navigate organocatalyst space and enable informed catalyst design. It’s also the starting point for a multitude of fragment-based reaction optimization methods. 

Polarons free from many-body self-interaction in density functional theory

Polarons can affect numerous phenomena in a material but have been difficult to model correctly. In the paper “Many-Body Self-Interaction and Polarons,” recently published jointly in Physical Review Letters and in Physical Review B as an Editor’s Suggestion, researchers Stefano Falletta and Professor Alfredo Pasquarello of the Chair of Atomic Scale Simulation at EPFL advance the conceptual understanding of the self-interaction problem in density functional theory, paving the way to efficient calculations of polarons in large systems, in systematic studies involving large sets of materials, and in molecular dynamics evolving over long time periods.

OSSCAR supports teaching, fosters computational thinking with interactive approach

A paper describing the Open Software Services for Classrooms and Research (OSSCAR) platform has recently been published in the journal Computer Physics Communications. Developed through a collaboration between NCCR MARVEL and the Centre Européen de Calcul Atomique et Moléculaire (CECAM), OSSCAR provides an open collaborative environment for developing and accessing educational resources through web applications. Associated tools are easy to use, and create a uniform and open environment that can be used by a large academic community and are meant to facilitate learning and help people avoid duplicating efforts in the creation of teaching material. Contributions to expand the educational content of the OSSCAR project are welcome.

Researchers identify, tune novel electronic states in kagome metal GdV6Sn6

Transition-metal-based “kagome” materials, referred to as such because of the resemblance of their structure to a Japanese woven bamboo pattern, are rich platforms for investigating novel topological electronic states and correlated phenomena. Until now, topologically nontrivial Dirac surface states (TDSSs) have not been definitively observed in the idealized 2D kagome lattice, nor has the question of whether such states or van Hove singularities (VHSs) can be tuned been explored extensively. In the paper “Tunable Topological Dirac Surface States and Van Hove Singularities in Kagome Metal GdV6Sn6,” recently published in Science Advances, researchers led by Professor Ming Shi at the Paul Scherrer Institute address both topics, identifying and manipulating these features in the magnetic kagome material GdV6Sn6. The results establish the material as an excellent platform for studying the nontrivial topology, magnetism and correlation effects and open a new avenue of potential development for use in spintronic devices.

Read MARVEL Highlights here


Simoncelli wins 2022 EPFL Doctorate Award for thesis on theory of heat conduction in solids

Michele Simoncelli, a former doctoral student at the Theory and Simulation of Materials (THEOS) lab of Professor Nicola Marzari and NCCR MARVEL, has been awarded the EPFL Doctorate Award for his 2021 thesis “Thermal transport beyond Fourier, and beyond Boltzmann”.

Curtin receives the MMM Distinguished Career Achievement Award

William Curtin, head of the Laboratory for Multiscale Mechanics Modeling (LAMMM) at EPFL's School of Engineering and project leader of NCCR MARVEL's Pillar 1, Design and Discovery of Novel Materials, has been selected as the 2022 recipient of the Multiscale Materials Modelling Distinguished Career Achievement Award by the MMM International Advisory Board.

Upcoming CECAM-MARVEL Classics

CECAM-MARVEL Classics in molecular and materials modelling: Antoine Georges and Gabriel Kotliar

Dec 08, 2022, from 15:00 until 17:45, Online

Antoine Georges (Flatiron Institute & Collège de France) and Gabriel Kotliar (Rutgers University & Brookhaven National Laboratory) will give a joint lecture on "Dynamical mean-field theory", in what will be the eighth event in the series "Classics in molecular and materials modelling" hosted by CECAM and MARVEL.

Upcoming MARVEL Distinguished Lecture

MARVEL Distinguished Lecture — Heather Kulik

Dec 13, 2022, from 15:00 until 16:30, Zoom

The 32nd NCCR MARVEL Distinguished Lecture will be given by Prof. Heather Kulik, professor of chemical engineering at the MIT. She will be discussing materials discovery in challenging spaces with machine learning, from transition metal complexes to metal-organic frameworks.

Outreach beyond the community

NCCR MARVEL Team Presents “Supercomputers for Science” at PSI’s Open Doors Day

A team of NCCR MARVEL members participated in Paul Scherrer Institute’s “Tag der offenen Tür,” or Open Doors Day, on October 23rd, explaining magnons and phonons and the use of supercomputers to study them to children and adults alike. The event, hosted every five years, drew some 15,000 people.

Meet the #NCCRWomen PIs of MARVEL

The #NCCRWomen are back. The campaign is relaunched with portraits and interviews of more women researchers in Switzerland and more exciting science. Meet them on Twitter and Instagram, starting with #NCCRWomen Principal Investigators of MARVEL, Clémence Corminboeuf, Sara Bonella, Ana Akrap, Sereina Riniker and Marta Gibert.

on Twitter @nccr_marvel
and on LinkedIn

You are receiving this newsletter because you have shown interest in NCCR MARVEL activities
Unsubscribe from this newsletter - Newsletter Archives
NCCR MARVEL / EPFL STI PRN-MARVEL / Station 9 / 1015 Lausanne / Switzerland