Sandra Gómez

Perspective: Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics This Perspective reviews the use of vibronic coupling (VC) potentials in trajectory-based excited-state dynamics simulations. Originally developed to provide simplified yet physically grounded representations of nonadiabatic interactions, VC models─particularly their linear version (LVC)─have facilitated extensive investigations of photophysical and photochemical processes, in both molecular and condensed-phase systems. By effectively capturing the coupling between electronic and vibrational motions, VC models enable efficient dynamical simulations, making it feasible to investigate larger and more complex systems, for longer time scales or relying on potential energy surfaces calculated with high levels of theory. These models provide valuable insights into energy and charge transfer mechanisms following photoexcitation, shedding light on excited-state lifetimes and intricate relaxation pathways. Here, we discuss their integration with three trajectory-based computational families of methods: surface hopping, variational multiconfigurational Gaussian, and exact-factorization-derived approaches. We showcase how VC models have helped uncovering key mechanistic insights, including state-specific intersystem crossing pathways and vibrational mode selectivity. As the field progresses, VC-based approaches are expected to be increasingly combined with machine learning, anharmonic corrections, and hybrid LVC/MM frameworks, broadening their applicability to complex, flexible, and solvated environments. We highlight the advantages of VC-based potentials for trajectory-based simulations, emphasizing their computational efficiency and usefulness for benchmarking and exploring photophysical processes in molecular systems.

Fun fact: in the past month I co-authored 3 papers with 3 different teams. All had 100% female authors 🚀
Younger me would have found this so encouraging to continue doing science!

Our latest perspective article: pubs.acs.org/doi/full/10....
#WomenInSTEM

Perspective: Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics This Perspective reviews the use of vibronic coupling (VC) potentials in trajectory-based excited-state dynamics simulations. Originally developed to provide simplified yet physically grounded represe...

Vibronic models are making a comeback, thanks to trajectory methods! 🕺🏿🕺🏿🕺🏿
#TSH, #vMCG, #ExactFactorization
#Dynamics ☀️

💥💥Check our Perspective in #JCTC @pubs.acs.org

with @quimicafisica1.bsky.social, Patricia and Dilara 💪
@dfg.de

Apologies if we missed any paper! 😬

pubs.acs.org/doi/10.1021/...

Attochemical Control of Nuclear Motion despite Fast Electronic Decoherence Short-in-time, broad-in-energy attosecond or few-femtosecond pulses can excite coherent superpositions of several electronic states in molecules. This results in ultrafast charge oscillations known as charge migration. A key open question in the emerging field of attochemistry is whether these electron dynamics, which due to decoherence often last only for a few femtoseconds, can influence longer-time scale nuclear rearrangements. Herein, we address this question through full-dimensional quantum dynamics simulations of the coupled electron–nuclear dynamics initiated by ionization and coherent excitation of ethylene. The simulations of this prototype organic chromophore predict electronic coherences with half-lives of less than 1 fs. Despite their brevity, these electronic coherences induce vibrational coherences along the derivative coupling vectors that persist for at least 50 fs. These results suggest that short-lived electronic coherences can impart long-lasting legacies on nuclear motion, a finding of potential importance to the interpretation of attosecond experiments and the development of strategies for attochemical control.

Two new papers out!

1️⃣ María's TCCM: DD-vMCG dynamics on a retinal model 👉 doi.org/10.1039/D5CP...

2️⃣ Collab with Morgane Vacher and Lina Fransén: MCTDH dynamics of ethylene cation 👉 doi.org/10.1021/acs....

If your summer reading needs a quantum twist, here are two options ☀️ #CompChemSky

Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical ...

YUHUUUU Our baby is finally here!!! 🎉😎

After a year of work, our roadmap for molecular benchmarks in nonadiabatic dynamics is out!

Big thanks to all amazing coauthors 💜

Read it, share it, show it love!

👉 pubs.acs.org/doi/10.1021/...

#compchemsky

Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical ...

YUHUUUU Our baby is finally here!!! 🎉😎

After a year of work, our roadmap for molecular benchmarks in nonadiabatic dynamics is out!

Big thanks to all amazing coauthors 💜

Read it, share it, show it love!

👉 pubs.acs.org/doi/10.1021/...

#compchemsky

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

💻 Call for the Nonadiabatic Molecular Dynamics community!

We're working toward molecular benchmarks to navigate method selection. Our Roadmap is now on ArXiv, and we welcome your feedback!

📄 Read: arxiv.org/abs/2502.14569
📩 Send comments by 16/03

#NAMD #ComputationalChemistry #MolecularDynamics

A collage of some of the women featured in our PCCP International Women’s Day collection.

We're incredibly proud to feature so many incredible women in our special collection for International Women's Day 2025 - highlighting some of the excellent women doing research in physical chemistry, chemical physics and biophysical chemistry! Read the collection at pubs.rsc.org/en/journals/...

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

💻 Call for the Nonadiabatic Molecular Dynamics community!

We're working toward molecular benchmarks to navigate method selection. Our Roadmap is now on ArXiv, and we welcome your feedback!

📄 Read: arxiv.org/abs/2502.14569
📩 Send comments by 16/03

#NAMD #ComputationalChemistry #MolecularDynamics

Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical ...

The #CompChem community is starting a discussion on how to build benchmarks to assess nonadiabatic dynamics. You can also contribute. 🧪

Know more about this initiative here:
arxiv.org/abs/2502.14569

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

'Etcetera' is pronounced "et-SET-uh-ruh."

There is no other word in the English language that begins with \et-set\.

This is probably why many people (not you, of course) pronounce it “ecsetera” or “excetera.”

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

International Day of Women and Girls in Science—a moment to celebrate, but also to ask: why do the numbers still drop so sharply from PhD to professor? In our department, just 13 female academics, only 3 professors. Progress? Yes. Enough? Not even close. #WomenInSTEM

Keep fighting for equality!

Celebrate International Day of Women and Girls in Science with us! ✨
Join #FemCOSY Science in 1 Minute, a video series spotlighting early-stage female researchers in COSY! Share your COSY paper & get featured on our social media.
Register now: cost-cosy.eu/activity/fem...
@costprogramme.bsky.social

Image showing cards depicting a number of contemporary women in chemistry

Image showing a selection of women in chemistry history graphics

Today is the International Day of Women and Girls in Science 👩‍🔬🧑🏽‍🔬

The Women in Chemistry category on the Ci site has a range of graphics on women in chemistry, both historical and present-day! www.compoundchem.com/category/wom...

#ChemSky 🧪 #WomenInScience

PhD Position in Exciton Quantum Transport and Nonadiabatic Molecular Dynamics A fully funded PhD position is available at Aix-Marseille University, co-supervised by Prof. Mario Barbatti (ICR, Aix-Marseille University) and Dr. Josene Toldo (UCBL, ENS de Lyon). The project focuse...

PhD position in Marseille, France, under the supervision of Josene Toldo and me. #CompChem of exciton transport. 🧪

More info: euraxess.ec.europa.eu/jobs/315122

Thanks again, Daniele Padula & Samuele Giannini, for inviting me at CPiC15, Siena, to talk about
"Faces of Scientific Integrity Decline - A Case Study in Computational Chemistry"
and the round-table with Alberto Baccini @albertobaccini.bsky.social
#researchintegrity #compchemsky #chemsky

VWSCC 2025 - YouTube All recordings from the ORCA workshop at the Virtual Winter School on Computational Chemistry 2025.

All recordings of the ORCA workshop (@faccts-orca.bsky.social & @orca-qc-official.bsky.social) at the VWSCC 2025 (@vwscc.bsky.social) are now available on our YouTube Channel! Thank you to all participants who made it a great success.

www.youtube.com/playlist?lis...

#ORCAqc #ChemSky #VWSCC25

Kicking off the CpiC in Sienna with talks about academic integrity and bad practices. Very necessary topics indeed! @gierschner.bsky.social @albertobaccini.bsky.social @jhr95.bsky.social

#DORA #Eurodoc #Academia

The Virtual Winter School on Computational Chemistry (vwscc.bsky.social) was amazing! We thank all the wonderful participants of our ORCA workshop (@faccts-orca.bsky.social &
@orca-qc-official.bsky.social) and the organizers who made this great event possible!

#VWSCC25 #ORCAqc #CompChem #ChemSky

What else do we have today?
17:00 CET: Ab-initio Quantum Electrodynamics – a Theoretical Playground for New Quantum Information Devices by Prof. Norah M. Hoffmann. ⚛️💡
19:00 CET: Special Challenges When Studying Anions by the amazing Prof. Jack Simons. 🧪🌟
21:00 CET: SFP Session 2! 📊🎉
#VWSCC #CompChem

Wow, the first day of the 11th VWSCC started off strong! 🚀🎉 Packed Zoom sessions 💻, incredible SFP presentations 📊, and a wonderful lecture, "I Like to Move It, Move It: Dancing Atoms in Nanoparticles and Nanoalloys," by Prof. Francesca Baletto 💃⚛️. And there's more to come today! 🙌✨ #VWSCC #CompChem

The Master Erasmus Mundus in Theoretical Chemistry and Computational Modelling (TCCM) offers the opportunity to study high-impact fields with a strong demand for well-trained professionals.

Apply on: www.emtccm.org/application/
Until February 20th, 2025

Here's the Single Figure Presentation I'll showcase at the upcoming @vwscc.bsky.social. I'll delve into how dark states and molecular packing influence tetraphenylpyrazine compared to other photosensitizers. Full article: shorturl.at/CAvsj

Last week to register to the 11th Winter School in Computational Chemistry (27-31 Jan)!

take a look at our great program, register for free and come along to learn a lot about #theochem 😊

winterschool.cc/program