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...

Analytic gradients and periodic boundary conditions for direct reaction field polarizable QM/MM

Our recently developed Direct Reaction field with ESPF Embedding Model (DREEM) method offers an efficient and physically rigorous framework for incorporating polarizable molecular mechanics (MM) envir...

chemrxiv.org

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...

Molecular Engineering of Emissive Molecular Qubits Based on Spin-Correlated Radical Pairs

Spin chemistry of photogenerated spin-correlated radical pairs (SCRPs) offers a practical approach to control chemical reactions and molecular emissions by using weak magnetic fields. This capability ...

doi.org

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/...

Efficient Polarizable QM/MM Using the Direct Reaction Field Hamiltonian with Electrostatic Potential Fitted Multipole Operators

Electronic polarization and dispersion are decisive actors in determining interaction energies between molecules. These interactions have a particularly profound effect on excitation energies of molec...

pubs.acs.org

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