Laboratoire de Chimie Théorique

#compchem #quantumcomputing
I’m thrilled to share this new preprint: "Practical protein-pocket hydration-site prediction for drug discovery on a quantum computer".
👉Check it out: arxiv.org/abs/2512.08390

Great collab with D. Loco (@qubit-pharma.bsky.social ), K. Barkemeyer & A. Carvalho (Q-CTRL)

Optimal Framework Constructs Lie-Algebra Generator Pools, Enabling Efficient Variational Quantum Eigensolvers For Chemistry Researchers have developed a new mathematical strategy that efficiently identifies the essential building blocks of complex systems, dramatically improving computational power for applications ranging...

Quantum Zeitgeist @superposition.bsky.social highlighted our recent preprint: "An Optimal Framework for Constructing Lie-Algebra Generator Pools: Application to Variational Quantum Eigensolvers for Chemistry" #quantumcomputing #compchem
quantumzeitgeist.com/variational-...

#compchem #compchemsky #quantumcomputing
New group preprint: "An Optimal Framework for Constructing Lie-Algebra Generator Pools: Application to Variational Quantum Eigensolvers for Chemistry."
👉Check it out: arxiv.org/abs/2511.22593
@piquemalgroup.bsky.social @qubit-pharma.bsky.social

#quantumcomputing Check our “Behind the paper” post on the @nature.com Physics community.

@qubit-pharma.bsky.social @sorbonne-universite.fr @cnrs.fr
communities.springernature.com/posts/quantu...

#compchem #quantumcomputing
New paper published @natcomms.nature.com
"Quantum Speedup for Nonreversible Markov Chains".
👉Check it out #openaccess.
Congrats to B. Claudon and another maths/chemistry collaboration with P. Monmarché.
www.nature.com/articles/s41...

IP2CT 2025 meeting: An astrochemical journey from low to high temperatures in the laboratory and in space - 28 nov. 2025
ip2ct-astro.sciencesconf.org

From Methane to Nanodiamond Precursors in Water: Superacid‐like Condensation Pathways Under Extreme Conditions Under extreme pressure and temperature, superionic water acts as a strong superacid, catalyzing methane polycondensation through pentacoordinated carbonium ions (CH5+). This discovery reveals the non...

#compchem Just published @angewandtechemie.bsky.social: From Methane to Nanodiamond Precursors in Water: Superacid-like Condensation Pathways Under Extreme Conditions (T. Thévenet, A. Markovits, F. Siro Brigiano; collabs: A. France-Lanord & S. Scandolo)
onlinelibrary.wiley.com/doi/10.1002/...

Supercalculateurs : droit au bit Depuis quelques années, on entend beaucoup parler de ”supercalculateurs”. Mais ces géants silencieux ont toujours fait partie de l’histoire de l’informatique, et la guerre de clochers à laquelle on as...

Un grand merci à @natachatriou.bsky.social pour nous avoir reçu dans l'émission #SciencesCQFD sur @franceculture.fr pour discuter des usages des supercalculateurs.

@sorbonne-universite.fr / @cnrs.fr
@qubit-pharma.bsky.social

www.radiofrance.fr/francecultur...

Invitation to send your abstract for the EuChemS Chemistry Congress before the end of the year by Peter Reinhardt from @lct-umr7616.bsky.social @euchems-histchem.bsky.social

Peter Reinhardt & Julien Pilmé @lct-umr7616.bsky.social, Pascal Larregaray @univbordeaux.bsky.social,Bruno Senjean & Pauline Colinet @icgmmontpellier.bsky.social on the round table giving advice for MCF & @cnrs.fr recruitment procedures #JTMS2025

Bastien Courbière from @lct-umr7616.bsky.social about new (& faster!) functionalities in @topchem2.bsky.social y.social supervised by @jpilme.bsky.social #JTMS2025

#compchem #machinelearning #quantumcomputing
We have several open positions & we are looking for:
- 2 postdocs in machine learning to work on foundation models (theoretical developments)
- 2 HPC engineers: quantum computing(1); ab initio computations and QM/MM (2)
Reach to me for more details.

#compchem New group preprint: "From Water Networks to Binding Affinities: Resolving Solvation Dynamics for Accurate Protein-Ligand Predictions"

👉Check it out: www.biorxiv.org/content/10.1...
Great work by M. Blazhynska.
#compbio #drugdesign

IP2CT 2025 Meeting : An astrochemical journey from low to high temperatures in the laboratory and in space - 28 nov. 2025
ip2ct-astro.sciencesconf.org

#compchem #compbio New preprint: "𝐀𝐜𝐜𝐞𝐥𝐞𝐫𝐚𝐭𝐢𝐧𝐠 𝐌𝐨𝐥𝐞𝐜𝐮𝐥𝐚𝐫 𝐃𝐲𝐧𝐚𝐦𝐢𝐜𝐬 𝐒𝐢𝐦𝐮𝐥𝐚𝐭𝐢𝐨𝐧𝐬 𝐰𝐢𝐭𝐡 𝐅𝐨𝐮𝐧𝐝𝐚𝐭𝐢𝐨𝐧 𝐍𝐞𝐮𝐫𝐚𝐥 𝐍𝐞𝐭𝐰𝐨𝐫𝐤 𝐌𝐨𝐝𝐞𝐥𝐬 𝐮𝐬𝐢𝐧𝐠 𝐌𝐮𝐥𝐭𝐢𝐩𝐥𝐞 𝐓𝐢𝐦𝐞-𝐒𝐭𝐞𝐩 𝐚𝐧𝐝 𝐃𝐢𝐬𝐭𝐢𝐥𝐥𝐚𝐭𝐢𝐨𝐧" in link with our #FeNNix-Bio1 foundation #machinelearning model.

👉 Check it out: arxiv.org/abs/2510.06562

Structural transitions at the bilayer graphene–methanol interface from ab initio molecular dynamics The precise tailoring of the atomic architecture of 2D carbon-based materials, which results in the modulation of their physical properties, promises to open new pathways for the design of technologic...

#compchem Structural transitions at the bilayer graphene–methanol interface from ab initio molecular dynamics (F. Siro Brigiano, A. Markovits, J. Contreras Garcia, Collaboration: F. Pietrucci) pubs.rsc.org/en/content/a...

Using topology for understanding your computational results The integration of quantum theory (QT) into chemistry has significantly enhanced computational accuracy, yet challenges remain in translating quantum mechanical results into intuitive chemical concept...

#compchem Using topology for understanding your computational results (J. Contreras-Garcia, collaboration A. Pendas) www.degruyterbrill.com/document/doi...

Liquid water under vibrational strong coupling: An extended cavity Born–Oppenheimer molecular dynamics study A computational study of liquid water when the system is coupled with a (model) Fabry–Perot cavity is reported. At this end, the cavity Born–Oppenheimer molecul

#compchem Liquid water under vibrational strong coupling: An extended cavity Born–Oppenheimer molecular dynamics study (J. Richardi, R. Spezia, collaboration D. Laage, R. Vuilleumier) doi.org/10.1063/5.02...

Main robotique à l'ISIR, laboratoire de robotique commun à Sorbonne Université et au CNRS.

Cœlacanthe préservé dans la collection de zoologie de Sorbonne Université.

Photos montrant plusieurs pièces de la collection de botanique de Sorbonne Université.

Ammonite fossile conservée dans la collection de paléontologie de Sorbonne Université.

À l'occasion de la Fête de la Science, plusieurs de nos collections et laboratoires seront ouverts au public !

📆 RDV les 11 et 12 oct pour visiter nos collections de zoologie, paléontologie et botanique, sans oublier l'ISIR et le @lpnhe-in2p3.bsky.social

👉 Réservez votre ticket : swll.to/4MWnSH0

La Fête de la Science revient à Sorbonne Université ! 🙌

🎓 RDV les 11 et 12 octobre sur le campus Pierre et Marie Curie pour participer au plus grand événement parisien consacré aux sciences !

🔎 Au programme : ateliers, visites de laboratoires, stands et jeux : swll.to/YptYaw

Top quantum algorithms papers — Summer 2025 edition | PennyLane Blog We've selected our favourite papers from the third quarter of 2025. Read our takeaways from the top quantum algorithms papers that we admire and that have been influential to our research.

Thank you @pennylaneai.bsky.social for selecting our work in your "𝐓𝐨𝐩 𝐪𝐮𝐚𝐧𝐭𝐮𝐦 𝐚𝐥𝐠𝐨𝐫𝐢𝐭𝐡𝐦𝐬 𝐩𝐚𝐩𝐞𝐫𝐬 — 𝐒𝐮𝐦𝐦𝐞𝐫 2025 𝐞𝐝𝐢𝐭𝐢𝐨𝐧".
pennylane.ai/blog/2025/09...

👉 Check the paper (link in comment)

#compchem #compbio Happy to be part of this new paper just published in @commsbio.nature.com : "Targeting RNA with Small Molecules using State-of-the-Art Methods Provides Highly Predictive Affinities of Riboswitch Inhibitors."
www.nature.com/articles/s42...
@qubit-pharma.bsky.social

Quatre photos montrant des lieux de Sorbonne Université ouverts pendant les Journées européennes du patrimoine : la Tour Zamansky, la collection de zoologie, la Maison Poincaré et la Collection de minéraux.

Sorbonne Université ouvre ses portes pour les Journées européennes du patrimoine !

🎓 Le 20 septembre, partez à la découverte du campus de la Faculté des Sciences et Ingénierie et de ses trésors cachés. La Maison Poincaré vous sera également ouverte.

👉 Programme complet : https://swll.to/AHZoDQ

📢Journées Théorie, Modélisation et Simulation 2025

📍Bordeaux, le 4-5 novembre

Inscriptions & infos: jtms2025.sciencesconf.org

21 septembre: date limite soumission des resumés⚠️

#SCF #ThéMoSiA #CECAM-FR-GSO #SFP #DCP #Chemistry #youngresearch #STEM #Bordeaux

Real-Space Chemistry on Quantum Computers: A Fault-Tolerant Algorithm with Adaptive Grids and Transcorrelated Extension First-quantized, real-space formulations of quantum chemistry on quantum computers are appealing: qubit count scales logarithmically with spatial resolution, and Coulomb operators achieve quadratic in...

New preprint: "Real-Space Chemistry on Quantum Computers: A Fault-Tolerant Algorithm with Adaptive Grids and Transcorrelated Extension".
arxiv.org/abs/2507.20583

#compchem #compchemsky #quantumcomputing

#compchem Our #quantumcomputing paper "Non-iterative disentangled unitary coupled-cluster based on lie-algebraic structure" published in Quantum Science and Technology @iopp-quantum.bsky.social just switched to #openaccess.
iopscience.iop.org/article/10.1...

#compchem Congrats to Nicolaï Gouraud who brilliantly defended his #applliedmathematics PhD thesis yesterday @sorbonne-universite.fr. @lct-umr7616.bsky.social @qubit-pharma.bsky.social