Jean-Philip Piquemal

@jppiquem.bsky.social

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Theoretical Chemist at Sorbonne Université & Director at Laboratoire de Chimie Théorique (UMR7616 CNRS), #HPC http://tinker-hp.org, ERC Fellow, CSO & co-founder Qubit Pharmaceuticals, FRSC (my views) #compchem #quantumcomputing

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#compchem Signed by over 120 experts, our letter highlighting the urgent need for a collaborative effort to establish a #FAIR database for #MolecularDynamics simulation data, is now on Arxiv. x.com/mddbEU/statu...

#compchem New paper published in the Journal of Chemical Physics, as part of the special issue: "Modular and Interoperable Software for Chemical Physics": "FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials". doi.org/10.1063/5.02...

FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentialsdoi.org Neural network interatomic potentials (NNPs) have recently proven to be powerful tools to accurately model complex molecular systems while bypassing the high nu

Check out the "Behind the Paper" blog on Nature Physics community about our recent Nature Communications work: "Polylogarithmic-depth controlled-NOT gates without ancilla qubits" (doi.org/10.1038/s414...) #quantumcomputing communities.springernature.com/posts/polylo...

🚨New #quantumcomputing results published in Nature Communications today🚨: "Polylogarithmic-depth controlled-NOT gates without ancilla qubits" 👉: www.nature.com/articles/s41... Check out also the associated blog on the Nature Physics community: communities.springernature.com/posts/polylo...

#compchem New preprint: Spillout-free coupling of Tinker-HP with CPMD via MiMic to perform polarizable QM/MM simulations using planewaves. doi.org/10.26434/che...

A fully-polarizable KS-DFT/AMOEBA embedding scheme for plane wave basis sets through the MiMiC frameworkdoi.org In this work, we present the development of a fully-polarizable KS-DFT/AMOEBA embedding scheme for delocalized basis sets such as plane-waves and real-space grids. The augmented problem of electron sp...

#compchem New paper in J. Chem. Phys.: "Force Field X: A Computational Microscope to Study Genetic Variation and Organic Crystals Using Theory and Experiment". Efforts led by Michael Schnieders (University of Iowa). doi.org/10.1063/5.02...

Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experimentdoi.org Force Field X (FFX) is an open-source software package for atomic resolution modeling of genetic variants and organic crystals that leverages advanced potential

#compchem Just out in JCTC: "Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach" doi.org/10.1021/acs.... Our approach eliminates the need for expert-defined procedures, enhances the accuracy & transferability of GAFF across a broader range of molecular complexes.

#compchem The long time overdue "polarizable" Spike protein preprint: "Water-Glycan Interactions Drive the SARS-CoV-2 Spike Dynamics: Insights into Glycan-Gate Control and Camouflage Mechanism" doi.org/10.1101/2024...

#compchem New paper just published in JCTC: "Lambda-ABF: Simplified, Portable, Accurate, and Cost-Effective Alchemical Free-Energy Computation" doi.org/10.1021/acs....

Check out our new #preprint: "Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction" arxiv.org/abs/2405.11567 #compchem #quantumcomputing

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Jean-Philip Piquemal

The 2024 call of Marie Curie fellowships has opened. This is your opportunity to join my lab for 2 years. Contact me if you're interested. ec.europa.eu/info/funding... #CompChem #Catalysis #Nanomaterials

EU Funding & Tenders Portalec.europa.eu The Funding and Tenders Portal is the single entry point (the Single Electronic Data Interchange Area) for applicants, contractors and experts in funding programmes and procurements managed by the Eur...

#compchem #compchem Latest group #preprint: FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials. arxiv.org/abs/2405.01491 A new GPU-accelerated #opensource library for building, training and running force-field-enhanced neural network potentials.

And our paper made it to the front Cover of J. Phys. Chem. Lett: 𝐒𝐩𝐚𝐫𝐬𝐞 𝐪𝐮𝐚𝐧𝐭𝐮𝐦 𝐬𝐭𝐚𝐭𝐞 𝐩𝐫𝐞𝐩𝐚𝐫𝐚𝐭𝐢𝐨𝐧 𝐟𝐨𝐫 𝐬𝐭𝐫𝐨𝐧𝐠𝐥𝐲 𝐜𝐨𝐫𝐫𝐞𝐥𝐚𝐭𝐞𝐝 𝐬𝐲𝐬𝐭𝐞𝐦𝐬. doi.org/10.1021/acs.... Thanks to all co-authors. #compchem #quantumcomputing

#compchem Just out in J. Phys. Chem. Lett and incoming Front Cover: 𝐒𝐩𝐚𝐫𝐬𝐞 𝐪𝐮𝐚𝐧𝐭𝐮𝐦 𝐬𝐭𝐚𝐭𝐞 𝐩𝐫𝐞𝐩𝐚𝐫𝐚𝐭𝐢𝐨𝐧 𝐟𝐨𝐫 𝐬𝐭𝐫𝐨𝐧𝐠𝐥𝐲 𝐜𝐨𝐫𝐫𝐞𝐥𝐚𝐭𝐞𝐝 𝐬𝐲𝐬𝐭𝐞𝐦𝐬. doi.org/10.1021/acs....

#compchem New group paper published in J. Phys. Chem B: Incorporating Neural Networks into the AMOEBA Polarizable Force Field. Congrats to Yanxing Wang & Theo JaffrelotT Inizan. Another great collaboration with Pengyu Ren. doi.org/10.1021/acs....

#compchem Good read: Limiting factors in the accuracy of DFT calculation for redox potentials doi.org/10.1002/jcc....

#compchem Good read: The structure of water: A historical perspective doi.org/10.1063/5.01...

#compchem Good read: Charging and discharging a supercapacitor in molecular simulations doi.org/10.1063/5.01...

#compchem Good read: My life in science: Lessons for yours? doi.org/10.1063/5.01...

#compchem Latest paper from our group in ACS Catalysis: Unveiling the Full Dynamical and Reactivity Profiles of Acetylcholinesterase: A Comprehensive All-Atom Investigation. Great work by F. Célerse and nice collaboration with Etienne Derat. doi.org/10.1021/acsc...

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Jean-Philip Piquemal

Hey Chemsky: the first issue of Nature Chemical Engineering is live! I've been involved in 3 journal launches, but this is the first as Editorial Director. The Chief Ed (Tom Dursch) and team have done an amazing job. The first issue is free to read. Check it out here: www.nature.com/natchemeng/v...

#compchem First paper of the year in J. Phys. Chem. C: ReaxFF Simulations of Self-Assembled Monolayers on Silver Surfaces and Nanocrystals. Great work by Adam Lahouari and nice collaboration with Johannes Richardi. doi.org/10.1021/acs....

#compchem Good read: Reinforcement Learning for Traversing Chemical Structure Space: Optimizing Transition States and Minimum Energy Paths of Molecules doi.org/10.1021/acs....

#compchem Good read: Molecular Simulation for Atmospheric Reactions: Non-Equilibrium Dynamics, Roaming, and Glycolaldehyde Formation following Photoinduced Decomposition of syn-Acetaldehyde Oxide doi.org/10.1021/acs....

#compchem Good read: Basis Set Superposition Errors Are Partly Basis Set Imbalances doi.org/10.1021/acs....

#compchem Good read: Development of a machine learning finite-range nonlocal density functional doi.org/10.1063/5.01...

#compchem Good read: A foundation model for atomistic materials chemistry arxiv.org/abs/2401.00096

Welcome on Bluesky @matthieumontes.bsky.social !😜

#compchem Good read: All-Purpose Measure of Electron Correlation for Multireference Diagnostics doi.org/10.1021/acs....

#compchem Good read: Large-scale molecular dynamics simulations of bubble collapse in water: Effects of system size, water model, and nitrogen doi.org/10.1063/5.01...