New pre-print with @huixrotllant.bsky.social and Nicolas Ferré! We've been making some big developments for the DREEM method for polarisable QM/MM, including analytic energy gradients for SCF and TD-DFT and periodic boundary conditions. #compchemsky #chemsky
doi.org/10.26434/che...

New preprint available: "Assessing Spin-flip Time-Dependent Density-Functional Based Tight-Binding For Describing Photoisomerisation Reactions" | ChemRxiv - doi.org/10.26434/che... #compchem

A PhD position in theoretical chemistry (2025-2028) is available in my group starting in October. Info&Apply: huixrotllant.github.io/openings.html #academicjobs #compchem Please RT

I'm very happy to have contributed theory to this paper from Tomo Mani's group (@ManiGroup) at UConn out now in JACS. A big shout-out to Neo, Miu, Tomo and everyone else in the Mani group who spearheaded this work! doi.org/10.1021/jacs...

Less than two weeks left to register for the 2025 CECAM Flagship school in computational photochemistry: shorturl.at/xsbEa with lectures from Basile Curchod, Javier Segarra, Javier Cerezo, Roger Bello and myself. Please spread the word!
#compchem #compchemsky

Congratulations to the winners of the 2024 GFP-Academic Innovation Prize – Laurence Charles, Didier Gigmes and Jean-François Lutz (ISIS, University of Strasbourg) for their work on molecular barcodes enabling the identification and traceability of materials ! @cnrs-dr12.bsky.social @univ-amu.fr

La prochaine réunion plénière du @gdr-up.bsky.social se tiendra le 13 et 14 Mars 2025 à la cité internationale universitaire de Paris !
Pour s’inscrire et déposer un abstract pour un poster ou une présentation orale : gdrup.sciencesconf.org

A fully funded 3-year PhD position is available in the Multiscale Structure & Dynamics group at the Institut Lumière Matière, Lyon, on the exploration of two-level quantum systems with ultrashort XUV pulses. Application deadline: 17/2/2025. More info here: ilm.univ-lyon1.fr/dynamo

Our latest work describing a light-induced reactivity switch of Cu-O2 intermediates, is now online in @JACS_Au !

Congrats to Donglin, Anna and all co-authors !
pubs.acs.org/doi/10.1021/ja

Bonjour BlueSky,
Le GDR UP va maintenant diffuser ses informations sur ta plateforme !

#compchem Good read: Efficient Polarizable QM/MM Using the Direct Reaction Field Hamiltonian with Electrostatic Potential Fitted Multipole Operators #compchemsky pubs.acs.org/doi/10.1021/...

Great to visit Nicolas Ferré and @huixrotllant.bsky.social at the Institut de Chimie Radicalaire in Marseille for the PhD defense of Simone BONFRATE. #compchem