Check out our latest work showcasing a simple denoising approach to exploit #Multifidelity data for #MachineLearning #Materials properties published in #npjcompumats : doi.org/10.1038/s41524…

👉[Conférence] Informatique des matériaux : comment combiner la puissance des calculs ab initio à haut débit et l'#intelligenceartificielle ? par Gian-Marco Rignanese Gian-Marco Rignanese Pr. invité à l'ICMCB- 25 Mai à 12h30 Amphi 2 à l'@ENSMAC Bordeaux INP CNRS Aquitaine Université de Bordeaux

👋Interview de Cyril Aymonier et Carole Lecoutre ICMCB sur le projet international MALCOM pour l'Intelligence artificielle appliquée à la chimie des matériaux Gian-Marco Rignanese #IA #materials @INC_CNRS CNRS Aquitaine Université de Bordeaux Bordeaux INP Gian-Marco Rignanese inc.cnrs.fr/fr/cnrsinfo/ma…

school2024.abinit.org ABINIT School 2024 Towards ab initio simulations on exascale supercomputers Bruyères-le-Châtel, Jan. 29 – Feb. 2 2024

Very exciting results on a new solar absorber candidate found through high-throughput screening: BaCd2P2. Amazing team work combining theory and experiment (with some promising experimental lifetimes!) arxiv.org/abs/2310.18188

Phonon databases can be used to discover "hidden" non-centrosymmetric materials. Joint theory-experiment work with Gian-Marco Rignanese and our colleagues from Penn State: Venkat Gopalan and Zhiqiang Mao #OSA_OMEx opg.optica.org/ome/fulltext.c…

Check out our latest work relying on Machine Learning to accelerate the discovery of electrides #materialsscience #mlchem #compchem pubs.acs.org/doi/10.1021/ja…

Congrats to Romain Claes who successfully defended his PhD thesis!

Discovery of the Zintl-phosphide BaCd2P2 as a long carrier lifetime and stable solar absorber cell.com/joule/fulltext… A real example of theory-led materials design: high-throughput computing to identify a new PV material that is made and show long carrier lifetime. Joule

Collaboration with Kirill Kovnir Lab David Fenning Gian-Marco Rignanese Andriy Zakutayev Ismaila Dabo, Sage Bauers, Jifeng Liu, Obadiah Reid and many talented students and postdocs!

#Matgenix is proud to be featured in a user story by #LUMI supercomputer: lumi-supercomputer.eu/lumi-consortiu…

Transition énergétique : un chercheur de l’UCLouvain découvre un matériau inédit pour stocker l’hydrogène rtbf.be/article/transi…

New insight into the defects in a very established material: Native point defects in HgCdTe infrared detector material: Identifying deep centers from first principles pubs.aip.org/aip/jap/articl… AIP Publishing

Check our new paper: using high-throughput computational screening to identify a new promising spin quantum defect in WS2 (Co on sulfur) that was realized experimentally by STM manipulation Nature Communications nature.com/articles/s4146…

Nature Communications with Alex Weber-Bargioni, Sinéad Griffin, Archana Raja, Gian-Marco Rignanese, Mauricio Terrones, David Strubbe and many others!!! DOE Office of Science

The workshop "Open Databases Integration for Materials Design" returns to CECAM-HQ (& online) this week! The OPTIMADE consortium was first established to create a comprehensive #API capable of accessing all #materials #databases, to address the issue of scattered databases.

Our paper on the latest OPTIMADE developments is now in print in Digital Discovery (doi.org/10.1039/D4DD00…), accompanying the latest version of the specification (changelog: github.com/Materials-Cons…) [1/2]

Non-linear optics is going high-throughput: A database of DFPT computed second-harmonic generation tensors nature.com/articles/s4159… work with Gian-Marco Rignanese

Notre projet MISTRAL visant à développer les matériaux ferroélectriques moléculaires, est financé par #France2030 #PEPRDIADEM ANR - Agence nationale de la recherche . Consortium @icgm, ICMCB, #GREMAN, Gian-Marco Rignanese. Université de Montpellier CNRS 🌍 CEA CNRS Chimie Institut universitaire de France (IUF) 👉umontpellier.fr/articles/vers-…

We are already on Day 3 of the Flagship school "Automated ab initio workflows with Jobflow and Atomate2" in CECAM-HQ - EPFL Gian-Marco Rignanese has started today's program with a lecture on "Other DFT codes in Atomate2" ➡️ cecam.org/workshop-detai…