Velocity Jumps for Molecular Dynamics
Check our new paper in the Journal of Chemical Theory and Computation: Velocity Jumps for Molecular Dynamics . N. Gouraud, L. Lagardère, O. Adjoua, T. Plé, P. Monmarché, J-P. Piquemal,...
Non-Iterative Disentangled Unitary Coupled-Cluster based on Lie-algebraic structure.
Check our new paper in Quantum Science and Technology, : Non-Iterative Disentangled Unitary Coupled-Cluster based on Lie-algebraic structure. M. Haidar, O. Adjoua, S. Baddredine, A. Peruzzo, J.-P. Piquemal, Quantum Sci. Technol., 2025, 10, 025031 (Open...
Dynamic pre-structuration of lipid nanodomain-segregating remorin proteins
Check our new paper in Communications Biology : Dynamic pre-structuration of lipid nanodomain-segregating remorin proteins. Z. Xu, A. Schahl, M.-D. Jolivet, A. Legrand, A. Grélard, M. Berbon, E. Morvan, L....
Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction
Check our new paper in Communications Chemistry : Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction. D. Traore, O. Adjoua, C. Feniou, I.-M. Lygatsika, Y. Maday, E. Posenitskiy,...
Leveraging Analog Quantum Computing with Neutral Atoms for Solvent Configuration Prediction in Drug Discovery
Check our new paper in Physical Review Research: Leveraging Analog Quantum Computing with Neutral Atoms for Solvent Configuration Prediction in Drug Discovery.. M. D’Arcangelo, L.-Paul. Henry, L. Henriet, D. Loco,...
Water-Glycan Interactions Drive the SARS-CoV-2 Spike Dynamics: Insights into Glycan-Gate Control and Camouflage Mechanism.
Check our new paper in Chemical Science: Water-Glycan Interactions Drive the SARS-CoV-2 Spike Dynamics: Insights into Glycan-Gate Control and Camouflage Mechanism. M. Blazhynska, L. Lagardère, C. Liu, O. Adjoua, P. Ren, J.-P. Piquemal, Chemical Science, 2024,...
FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials
Check our new paper in the Journal of Chemical Physics FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials T. Plé, O. Adjoua, L. Lagardère, J.-P. Piquemal,...
Polylogarithmic-depth controlled-NOT gates without ancilla qubits.
Check our new paper in Nature Communications : Polylogarithmic-depth controlled-NOT gates without ancilla qubits. B. Claudon, J. Zylberman, C. Feniou, F. Debbasch, A. Peruzzo, J.-P. Piquemal, Nat. Commun., 2024, 15, 5886 (Open...
Sparse Quantum State Preparation for Strongly Correlated Systems
Check our new paper in the Journal of Physical Chemistry Letters (COVER): Sparse Quantum State Preparation for Strongly Correlated Systems C. Feniou, O. Adjoua, B. Claudon, J. Zylberman, E. Giner, J.-P. Piquemal, J. Phys. Chem....
Lambda-ABF with COLVARS
New article published in JCTC: « Lambda-ABF: Simplified, Accurate and Cost-effective Alchemical Free Energy Computations« by L. Lagardère, L. Maurin, O. Adjoua, K. El Hage, P. Monmarché, J.-P. Piquemal, J. Hénin, J....