A compass to explore covalent organic frameworks in search of good photocatalysts.

A new study by Berend Smit’s group at EPFL introduces a new computational framework that allows to screen large numbers of Covalent Organic Frameworks (COFs) in a fast and efficient way, to pre-select the best candidates for specific photocatalytic applications, such as water splitting. Starting from a set of 419 COFs for which there are reported experiments, the workflow allowed the selection of 13 candidate materials for water splitting. 

Computational Model Paves the Way for More Efficient Energy Systems

EPFL researchers make theoretical breakthrough in thermoelectric material to better harness waste heat for sustainable energy.

Over 3,000 bidimensional materials are now in the Materials Cloud database

The collection of 2D materials, first initiated  in 2018, has been expanded with 1,252 new monolayers that could be exfoliated from existing tridimensional structures.

Can quantum computers be the key to more natural and efficient modelling of materials?

Quantum computing holds great promises for computational material science. A new project added to NCCR MARVEL at the beginning of Phase III wants to explore the potential of the current generation of hybrid systems - that combine a classical machine with a quantum one – for the simulation of electronic structures. Project leader Giuseppe Carleo explains how the group will develop new algorithms and novel machine learning strategies to run on these machines and improve the accuracy of current modelling methods. “The classical part does the heavy lifting and brings you very close to the exact solution," he explains, "and then you hope the quantum part gives you the extra step to reach the final accuracy".

Zoë Holmes adds expertise in quantum machine learning and an open-minded approach to the field to MARVEL’s phase 3

A recently-appointed Tenure Track Assistant Professor at EPFL, where she leads the Laboratory of Quantum Information and Computation, Zoë Holmes joined NCCR MARVEL in the spring of 2023 and now contributes to the Pillar on Quantum Simulations led by Giuseppe Carleo.

Ana Akrap receives the Ludwig-Genzel-Prize 2023

The University of Fribourg professor was awarded the prestigious recognition for her contributions to the physics of quantum materials obtained via infrared spectroscopy. 

Through the glass: predicting the thermal conductivity of glassy insulators from first principles

A  SNSF-funded study by MARVEL authors opens new doors for optimizing and comprehending the behavior of glassy thermal insulators

MARVEL scientists join the 2023 edition of ASESMA in Kigali

The African School on Electronics Structure Methods and Applications is taking place in the Rwandan capital from 12 to 23 June, and features several speakers from MARVEL.

CECAM-MARVEL Classics in molecular and materials modelling: Eberhard Gross and Angel Rubio

Eberhard Gross (Hebrew University of Jerusalem) and Angel Rubio (Max Planck Institute for the Structure and Dynamics of Matter) will give a joint lecture on "Time-dependent density functional theory (TDDFT)", in what will be the ninth event in the series "Classics in molecular and materials modelling" hosted by CECAM and MARVEL.

MARVEL Junior Seminar — September 2023

The MARVEL Junior Seminar series is held in hybrid mode, in order to maintain in-person contacts and allow off-campus attendees to follow the seminars remotely! The MARVEL Junior Seminars aim to intensify interactions between the MARVEL Junior scientists belonging to different research groups.  We are pleased to propose the 53rd MARVEL Junior Seminar: Sanggyu Chong (Laboratory of Computational Science and Modeling - COSMO, EPFL) and Martin Uhrin (Laboratory of Theory and Simulation of Materials - THEOS, EPFL) will present their research.

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

We are happy to announce that Jente Clarysse (ETHZ), Anna Paulish (EPFL), Ayesha Ulde (IITM, India), Laura Mismetti (EPFL) and Aude Maier (EPFL) were granted INSPIRE Potentials – MARVEL Master's Fellowships after the April 2023 call. The five women are joining MARVEL labs for a 6-month Master's research project — congratulations!