Laboratoire de Chimie Théorique
@lct-umr7616.bsky.social
The Laboratoire de Chimie Théorique (LCT) is a joint
@sorbonne-universite.fr & @cnrs.fr Research Center (UMR 7616) dedicated to Theoretical & Computational Chemistry (Paris, France).
#compchem #compchemsky #chemsky
@sorbonne-universite.fr & @cnrs.fr Research Center (UMR 7616) dedicated to Theoretical & Computational Chemistry (Paris, France).
#compchem #compchemsky #chemsky
Reposted by Laboratoire de Chimie Théorique
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
November 4, 2025 at 12:52 PM
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
Reposted by Laboratoire de Chimie Théorique
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
November 4, 2025 at 5:43 PM
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
Reposted by Laboratoire de Chimie Théorique
Bastien Courbière from @lct-umr7616.bsky.social about new (& faster!) functionalities in @topchem2.bsky.social y.social supervised by @jpilme.bsky.social #JTMS2025
November 4, 2025 at 2:13 PM
Bastien Courbière from @lct-umr7616.bsky.social about new (& faster!) functionalities in @topchem2.bsky.social y.social supervised by @jpilme.bsky.social #JTMS2025
Reposted by Laboratoire de Chimie Théorique
#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.
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.
October 29, 2025 at 6:51 AM
#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.
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.
Reposted by Laboratoire de Chimie Théorique
#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
👉Check it out: www.biorxiv.org/content/10.1...
Great work by M. Blazhynska.
#compbio #drugdesign
October 22, 2025 at 5:27 AM
#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
👉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
ip2ct-astro.sciencesconf.org
An astrochemical journey, from low to high temperatures in the laboratory and in space - Sciencesconf.org
IP2CT 2025 meeting - Amphi 25 Campus Pierre et Marie Curie (Jussieu)
ip2ct-astro.sciencesconf.org
October 21, 2025 at 7:25 AM
IP2CT 2025 Meeting : An astrochemical journey from low to high temperatures in the laboratory and in space - 28 nov. 2025
ip2ct-astro.sciencesconf.org
ip2ct-astro.sciencesconf.org
Reposted by Laboratoire de Chimie Théorique
#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
👉 Check it out: arxiv.org/abs/2510.06562
October 9, 2025 at 1:17 PM
#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
👉 Check it out: arxiv.org/abs/2510.06562
#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...
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...
pubs.rsc.org
October 5, 2025 at 12:37 PM
#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...
#compchem Using topology for understanding your computational results (J. Contreras-Garcia, collaboration A. Pendas) www.degruyterbrill.com/document/doi...
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...
www.degruyterbrill.com
October 5, 2025 at 12:33 PM
#compchem Using topology for understanding your computational results (J. Contreras-Garcia, collaboration A. Pendas) www.degruyterbrill.com/document/doi...
#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...
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
doi.org
October 5, 2025 at 12:32 PM
#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...
Reposted by Laboratoire de Chimie Théorique
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
📆 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
October 3, 2025 at 6:40 PM
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
📆 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
Reposted by Laboratoire de Chimie Théorique
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
🎓 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
September 26, 2025 at 4:18 PM
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
🎓 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
Reposted by Laboratoire de Chimie Théorique
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)
pennylane.ai/blog/2025/09...
👉 Check the paper (link in comment)
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.
pennylane.ai
October 2, 2025 at 4:54 PM
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)
pennylane.ai/blog/2025/09...
👉 Check the paper (link in comment)
Reposted by Laboratoire de Chimie Théorique
#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
www.nature.com/articles/s42...
@qubit-pharma.bsky.social
October 1, 2025 at 1:15 PM
#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
www.nature.com/articles/s42...
@qubit-pharma.bsky.social
Reposted by Laboratoire de Chimie Théorique
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
🎓 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
September 12, 2025 at 9:30 AM
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
🎓 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
Reposted by Laboratoire de Chimie Théorique
📢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
📍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
June 13, 2025 at 12:48 PM
📢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
📍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
Reposted by Laboratoire de Chimie Théorique
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
arxiv.org/abs/2507.20583
#compchem #compchemsky #quantumcomputing
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...
arxiv.org
July 29, 2025 at 6:08 AM
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
arxiv.org/abs/2507.20583
#compchem #compchemsky #quantumcomputing
Reposted by Laboratoire de Chimie Théorique
#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...
iopscience.iop.org/article/10.1...
July 20, 2025 at 8:05 AM
#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...
iopscience.iop.org/article/10.1...
Reposted by Laboratoire de Chimie Théorique
#compchem Congrats to Nicolaï Gouraud who brilliantly defended his #applliedmathematics PhD thesis yesterday @sorbonne-universite.fr. @lct-umr7616.bsky.social @qubit-pharma.bsky.social
June 28, 2025 at 11:27 AM
#compchem Congrats to Nicolaï Gouraud who brilliantly defended his #applliedmathematics PhD thesis yesterday @sorbonne-universite.fr. @lct-umr7616.bsky.social @qubit-pharma.bsky.social
#compchem Jean-Philip Piquemal (@jppiquem.bsky.social) received the 2025 France Quantum Honorary Award. #quantumcomputing sciences.sorbonne-universite.fr/actualites/j...
Jean-Philip Piquemal reçoit le Honory Award France Quantum
En ce début du mois de juin, Jean-Philip Piquemal a reçu le Honorary Award de la part de France Quantum.
sciences.sorbonne-universite.fr
June 28, 2025 at 11:05 AM
#compchem Jean-Philip Piquemal (@jppiquem.bsky.social) received the 2025 France Quantum Honorary Award. #quantumcomputing sciences.sorbonne-universite.fr/actualites/j...
Reposted by Laboratoire de Chimie Théorique
#compchem Our recent work "𝐒𝐡𝐨𝐫𝐭𝐜𝐮𝐭 𝐭𝐨 𝐜𝐡𝐞𝐦𝐢𝐜𝐚𝐥𝐥𝐲 𝐚𝐜𝐜𝐮𝐫𝐚𝐭𝐞 𝐪𝐮𝐚𝐧𝐭𝐮𝐦 𝐜𝐨𝐦𝐩𝐮𝐭𝐢𝐧𝐠 𝐯𝐢𝐚 𝐝𝐞𝐧𝐬𝐢𝐭𝐲-𝐛𝐚𝐬𝐞𝐝 𝐛𝐚𝐬𝐢𝐬-𝐬𝐞𝐭 𝐜𝐨𝐫𝐫𝐞𝐜𝐭𝐢𝐨𝐧 " has been selected in the following Nature collection ( #quantumcomputing for Quantum Chemistry section). www.nature.com/collections/...
Methodological developments in electronic structure theory and chemical dynamics
This Collection aims to highlight research that advances our understanding of electronic structure and chemical dynamics, as well as the application of ...
www.nature.com
June 28, 2025 at 11:01 AM
#compchem Our recent work "𝐒𝐡𝐨𝐫𝐭𝐜𝐮𝐭 𝐭𝐨 𝐜𝐡𝐞𝐦𝐢𝐜𝐚𝐥𝐥𝐲 𝐚𝐜𝐜𝐮𝐫𝐚𝐭𝐞 𝐪𝐮𝐚𝐧𝐭𝐮𝐦 𝐜𝐨𝐦𝐩𝐮𝐭𝐢𝐧𝐠 𝐯𝐢𝐚 𝐝𝐞𝐧𝐬𝐢𝐭𝐲-𝐛𝐚𝐬𝐞𝐝 𝐛𝐚𝐬𝐢𝐬-𝐬𝐞𝐭 𝐜𝐨𝐫𝐫𝐞𝐜𝐭𝐢𝐨𝐧 " has been selected in the following Nature collection ( #quantumcomputing for Quantum Chemistry section). www.nature.com/collections/...
Reposted by Laboratoire de Chimie Théorique
#quantumcomputing New preprint: "Quantum Circuits for the Metropolis-Hastings Algorithm".
👉Check it out: arxiv.org/abs/2506.11576
Enabling the end-to-end quadratic speedup of Metropolis-Hastings simulations to hold.
Stellar work by B. CLaudon, P. Rodenas-Ruiz & nice collab with P. Monmarché.
👉Check it out: arxiv.org/abs/2506.11576
Enabling the end-to-end quadratic speedup of Metropolis-Hastings simulations to hold.
Stellar work by B. CLaudon, P. Rodenas-Ruiz & nice collab with P. Monmarché.
June 17, 2025 at 6:12 AM
#quantumcomputing New preprint: "Quantum Circuits for the Metropolis-Hastings Algorithm".
👉Check it out: arxiv.org/abs/2506.11576
Enabling the end-to-end quadratic speedup of Metropolis-Hastings simulations to hold.
Stellar work by B. CLaudon, P. Rodenas-Ruiz & nice collab with P. Monmarché.
👉Check it out: arxiv.org/abs/2506.11576
Enabling the end-to-end quadratic speedup of Metropolis-Hastings simulations to hold.
Stellar work by B. CLaudon, P. Rodenas-Ruiz & nice collab with P. Monmarché.
Reposted by Laboratoire de Chimie Théorique
Check out the latest by @xabierjota.bsky.social and @daviddesancho.bsky.social, in collaboration with Julia Contreras @lct-umr7616.bsky.social
Work led by Asier Urriolabeitia
@dipcehu.bsky.social
Resolving molecular interactions in protein folding trajectories with NCIPLOT
doi.org/10.26434/che...
Work led by Asier Urriolabeitia
@dipcehu.bsky.social
Resolving molecular interactions in protein folding trajectories with NCIPLOT
doi.org/10.26434/che...
Resolving molecular interactions in protein folding trajectories with NCIPLOT
Non-covalent interactions (NCIs) are fundamental to the structure, stability, and function of proteins. These interactions form complex networks that control how different protein regions relate to ea...
doi.org
June 16, 2025 at 12:21 PM
Check out the latest by @xabierjota.bsky.social and @daviddesancho.bsky.social, in collaboration with Julia Contreras @lct-umr7616.bsky.social
Work led by Asier Urriolabeitia
@dipcehu.bsky.social
Resolving molecular interactions in protein folding trajectories with NCIPLOT
doi.org/10.26434/che...
Work led by Asier Urriolabeitia
@dipcehu.bsky.social
Resolving molecular interactions in protein folding trajectories with NCIPLOT
doi.org/10.26434/che...