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).