Translational research

We gather here a selection of highlights on MARVEL more applied research.

Screening reveals dozens new candidates for solid electrolytes: the screening thousands of materials from vastly different families and simulation of their electrolytic properties to identify a handful of promising candidates for solid lithium-ion batteries (May 2026).
A new database of inorganic materials is available on the Materials Cloud: Materials Cloud Three-Dimensional Structure Database (MC3D) is a systematically curated database of quantum-mechanical calculations for inorganic materials derived from experimental crystal structures with more than 32,000 structures (March 2026).
Predicting the color of metals: a collaboration between MARVEL and the jewellery industry: MARVEL success story of the collaboration with the Swiss jewellery company Varinor to develop and test a computational workflow to predict the color of metals and metal alloys from first principles (March 2026).
Computer simulations unveil phase transitions in supercapacitors materials: how electrolyte behavior in proximity of the electrode may undergo complex phase transitions that drastically differ from the bulk liquid behavior, a key step to predict the performance of supercapacitors (December 2025).
Improved modelling of the Pockels effect may help advanced optoelectronic technology: the simulation of the behavior of a ferroelectric perovskite that can be used as an alternative to silicon in photonic integrated circuits, that use photons instead of electrons to encode and transmit information (May 2025).
In search of the perfect materials for fusion reactors: a method for a large-scale screening of potential materials to be used in a nuclear fusion divertor, a component that has to withstand extreme heat and a bombardment of particles (November 2024).
Computational marathon matches the efficiency of the AiiDA platform with the power of Switzerland Alps supercomputer: a "hero run" on the new Swiss supercomputer Alps demonstrated the efficiency and stability of AiiDA, that could seamlessly fill the entire capacity of an exascale machine (September 2024).
In search of new alloys for aerospace applications: computational description of the properties of an alloy made of aluminum, niobium, titanium, vanadium, zirconium and tantalum, which microstructure has promising properties for aircraft engines or nuclear applications (May 2024).
AiiDA used to drive experiments for the first time, matched with Empa’s Aurora robotic platform: about interfacing AiiDA with a robotic platform that automates battery experiments (April 2024).
GPT-3 transforms chemical research: how large language models can be used to simplify the application of artificial intelligence to chemical analysis (February 2024).
How to make better electrical contacts with graphene nanoribbons: about a transistor based on strips of graphene with widths of only a few nanometers (September 2023).
Over 3,000 bidimensional materials are now in the Materials Cloud database: the collection of 2D materials, first initiated in 2018, expanded with 1,252 new monolayers that could be exfoliated from existing tridimensional structures (July 2023).
A compass to explore covalent organic frameworks in search of good photocatalysts: about a computational framework that allows to screen large numbers of Covalent Organic Frameworks (COFs) in a fast and efficient way and pre-select the best candidates for specific photocatalytic applications, such as water splitting (June 2023).
New organocatalysts database to drive reaction optimization methods in organic synthesis: a dataset of thousands of organic molecules resulting in a map that could help researchers navigate organocatalyst space and enable informed catalyst design (October 2022).
cell2mol: a boon to the use of crystallographic repositories in molecular and materials design: cell2mol is a fully automatic pipeline for characterizing molecular crystals, greatly simplifying the construction of quantum-chemistry-ready datasets (September 2022).
Scientists propose open platform for managing data from chemical research: an open platform for the entire chemistry workflow, from the inception of a project to its publication (April 2022).
Machine learning solves the who’s who problem in NMR spectra of organic crystals: the probabilistic assignment of NMR spectra of organic crystals directly from their 2D chemical structures, using machine learning model of chemical shifts (November 2021).
Low-temperature crystallization of phase-pure α-formamidinium lead iodide enabled by study in Science Advances: a combined experimental and simulation study that could improve the design of industrial-scale processing techniques for MAPbI₃ and FAPbI₃, two lead perovskites.(May 2021).
New computational analysis introduces surface coverage as a descriptor for screening semiconductor catalysts for water splitting: a computational analysis to identify a promising catalyst candidate for potential use in water splitting (October 2020).
Materials Cloud, AiiDA, cornerstones of MARVEL open science strategy, feature in Scientific Data: a testimony to the ever-increasing adoption of Materials Cloud and AiiDA, the cornerstones of MARVEL Open Science strategy (September 2020).
2-D materials for ultrascaled field-effect transistors: One hundred candidates under the ab initio microscope: a comprehensive atlas of 2-D materials that might be capable of challenging currently manufactured silicon-based transistors, so-called Si FinFETs (June 2020).
AiiDA lab allows researchers to “focus on science rather than on setting up simulations": Experimentalists are using AiiDA for simulation (April 2020).
New computational screening approach identifies potential solid-state electrolytes: about the dentification of potential solid electrolytes (January 2020).
New device simplifies measurement of fluoride contamination in water: about a device to measure fluoride in water (February 2019).
Web platform “Materials Cloud” could help industry streamline research efforts: about the opening of the Materials Could database (May 2018).