I am super happy about this prize! Thanks to my amazing group, collaborators and mentors! :-)

In 20 years, Newton-X evolved from a surface-hopping code into a vast MQCD platform that also includes Ehrenfest and multiple spawning dynamics. Check what's new in Newton-X 26 #CompChem paper. 🧪 doi.org/10.1039/d6cp...

Newton-X 26 is out! From initial conditions to dynamics and analysis, Newton-X 26 delivers open-source MQCD workflows with: 🔳 Surface hopping 🔳 Ehrenfest dynamics 🔳 Multiple spawning www.newtonx.org #CompChem

I have a three-year PDRA position to work on the development of adaptive embedding methods. Please share this with anyone who may be interested. #CompChem www.ucl.ac.uk/work-at-ucl/...

I’m recruiting a PhD student through the UCL EPSRC Landscape Award (UELA) to work on machine learning models for excited-state properties in molecular organic crystals. 🔗 Project details: ucl-epsrc-dtp.github.io/2026-27-proj... 🔗 UELA scheme: www.jobs.ac.uk/job/DPF708/5...

Check out our new collaborative paper on machine learning for nonadiabatic molecular dynamics published in @chemicalscience.rsc.org. It provides an overview of the current state-of-the-art and best practices. Thx to @jwestermayr.bsky.social @stevenalopez.bsky.social @rcrespootero.bsky.social ...

Inspired by the Cyclobutanone Photochemistry Challenge, we assessed MRSF-TDDFT for its excited-state dynamics and found that an S₃/S₂ conical intersection likely plays a key role in the photochemistry. Take a look at our new preprint: chemrxiv.org/engage/chemr...

A couple of papers from the group are finally out in JCTC and PCCP! We can do excited states in MOFs with fromage now! We looked at the dual emission in terephthalic and isophthalic acid crystals. Thanks to the wonderful work of Michael Ingham, Marcus, Ljiljana, and Michael Dommett

Our most recent preprint on modelling excited states in covalently connected crystals like MOFs and organic polymers can be found in ChemRxiv. Thanks to Michael Ingham for the hard work. go.shr.lc/44mefar

Very happy about this preprint from the group! In this paper, we analysed the excited states and dual emission in terephthalic and isophthalic acid crystals. Many thanks to Ljiljana for the excellent work and to Michael Dommett, who initiated this project! :-) chemrxiv.org/engage/chemr...

Are you using nonadiabatic dynamics for complex systems? Join us in sunny Spain for the "Future Directions in Non-Adiabatic Dynamics" workshop (Sept 2-5, 2025) at CECAM-Zaragoza! Register by June 3. Check out the event page: tinyurl.com/2nvnanf2 #NAMD #NonAdiabaticDynamics #CECAM

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

I am very happy to see our paper on SF fission in pentacene crystals using ML-accelerated NAD finally published in Nat. Comm.!(nature.com/articles/s41...). Many thanks to our fantastic team: @jingbai-li.bsky.social, Fede Hernandez, @stevenalopez.bsky.social, Christian, and the RS for funding!

Now a paper in J. Phys. Chem. C pubs.acs.org/doi/10.1021/..., our contribution to the Francesc Illas and Gianfranco Pacchioni Festschrift. #compchemsky (1/n)

I have a PhD scholarship (UCL-A*STAR) in "Data-driven analysis of excited states in metal-organic frameworks". This is a collaboration with @mbsullivan.bsky.social. See the details of the scholarship following this link: www.findaphd.com/phds/project...

A starter pack on the molecular theoretical quantum world. #compchem #molphys #theochem 🧪 go.bsky.app/UGFPoE2