Publications Peer reviewed articles (80) A parareal algorithm for ahighly oscillating Vlasov-Poisson system with reduced models for the coarse solving Author(s): Laura Grigori, Sever Hirstoaga, Julien Salomon Published in: Computers and Mathematics with Applications, Issue Volume 130, 2023, Page(s) Pages 137-148, ISSN 1873-7668 Publisher: Science Direct DOI: 10.1016/j.camwa.2022.12.004 Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems Author(s): Olivier Adjoua, Louis Lagardère, Luc-Henri Jolly, Arnaud Durocher, Thibaut Very, Isabelle Dupays, Zhi Wang, Théo Jaffrelot Inizan, Frédéric Célerse, Pengyu Ren, Jay W. Ponder, Jean-Philip Piquemal Published in: Journal of Chemical Theory and Computation, Issue 17/4, 2021, Page(s) 2034-2053, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.0c01164 Multiple projection MCMC algorithms on submanifolds Author(s): Lelièvre, Tony; Stoltz, Gabriel; Zhang, Wei Published in: IMA Journal of Numerical Analysis, drac006, 2022 Publisher: IMA Journal of Numerical Analysis, drac006 DOI: 10.48550/arxiv.2003.09402 A robust and efficient line search for self-consistent field iterations Author(s): Michael F. Herbst; Antoine Levitt Published in: Journal of Computational Physics, Issue 00219991, 2022, Page(s) Volume 459, ISSN 0021-9991 Publisher: Academic Press DOI: 10.48550/arxiv.2109.14018 Post-processing of the planewave approximation of Schrödinger equations. Part I: linear operators. Author(s): E. Cancès, G. Dusson, Y. Maday, B. Stamm, M. Vohralík. Published in: IMA Journal of Numerical Analysis, 2020, ISSN 0000-0000 Publisher: IMA Journal of Numerical Analysis DOI: 10.1093/imanum/draa044 Nuclear Quantum Effects in Liquid Water at Near Classical Computational Cost Using the Adaptive Quantum Thermal Bath. Author(s): Nastasia Mauger; Thomas Plé; Louis Lagardère; Sara Bonella; Etienne Mangaud; Jean-Philip Piquemal; Jean-Philip Piquemal; Jean-Philip Piquemal; Simon Huppert Published in: "Journal of Physical Chemistry Letters, American Chemical Society, 2021, ⟨10.1021/acs.jpclett.1c01722⟩", 2021 Publisher: ACS Publications DOI: 10.48550/arxiv.2102.00289 Generalized Many-Body Dispersion Correction through Random-phase Approximation for Chemically Accurate Density Functional Theory Author(s): P. P. Poier, L. Lagardère, J.-P. Piquemal Published in: Phys. Chem. Lett, Issue 14, 6, 2023, Page(s) 1609–1617, ISSN 1948-7185 Publisher: American Chemical Society DOI: 10.1021/acs.jpclett.2c03722 A probabilistic study of the kinetic Fokker–Planck equation in cylindrical domains Author(s): Tony Lelièvre; Mouad Ramil; Julien Reygner Published in: Journal of Evolution Equations, 2022, Page(s) volume 22, Article number: 38 Publisher: Journal of Evolution Equations DOI: 10.1007/s00028-022-00796-5 Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation Author(s): L. El Khoury, Z. Jing, A. Cuzzolin, A. Deplano, D. Loco, B. Sattarov, F. Hédin, S. Wendeborn, C. Ho, D. El Ahdab, T. Jaffrelot Inizan, M. Sturlese, A. Sosic, M. Volpiana, A. Lugato, M. Barone, B. Gatto, M. Ludovica Macchia, M. Bellanda, R. Battistutta, C. Salata, I. Kondratov, R. Iminov, A. Khairulin, Y. Mykhalonok, A. Pochepko, V. Chashka-Ratushnyi , I. Kos, S. Moro, M. Montes, P. Ren, J. W. Pon Published in: Chem. Sc., Issue 13, 2022, Page(s) 3674-3687, ISSN 2041-6539 Publisher: The Royal Society of Chemistry’s DOI: 10.1039/d1sc05892d DFTK: A Julian approach for simulating electrons in solids. JuliaCon Proceedings Author(s): Michael F. Herbst, Antoine Levitt, Eric Cancès Published in: JuliaCon Proceedings, Issue 3, 69, 2021, ISSN 2642-4029 Publisher: Cambridge MA: JuliaCon DOI: 10.21105/jcon.00069 The adaptive biasing force algorithm with non-conservative forces and related topics Author(s): Tony Lelièvre, Lise Maurin, Pierre Monmarché Published in: ESAIM: M2AN 56 (, 2022, Page(s) 529–564 Publisher: ESAIM: M2AN DOI: 10.48550/arxiv.2102.09957 Raising the Performance of the Tinker-HP Molecular Modeling Package [Article v1.0] Author(s): L.-H. Jolly, A. Duran, L. Lagardère, J. W. Ponder, P. Ren, J.-P. Piquemal. Published in: Living Journal of Computational Molecular Science, University of Colorado Boulder, 2019, ISSN 0000-0000 Publisher: Living Journal of Computational Molecular Science, University of Colorado Boulder DOI: 10.33011/livecoms.1.2.10409 Weighted L2-contractivity of Langevin dynamics with singular potentials Author(s): E. Camrud, D. P. Herzog, G. Stoltz, M. Gordina, Published in: Nonlinearity, 2022, Page(s) 35, 998 Publisher: IOP Publishing DOI: 10.48550/arxiv.2104.10574 Convergence analysis of direct minimization and self-consistent iterations Author(s): Eric Cancès, Gaspard Kemlin, Antoine Levitt Published in: SIAM Journal on Matrix Analysis and Applications, Issue Volume 42, Issue 1, 2020, Page(s) 243–274. (32 pages), ISSN 0895-4798 Publisher: Society for Industrial and Applied Mathematics DOI: 10.1137/20m1332864 Smooth Particle Mesh Ewald-integrated stochastic Lanczos Many-body Dispersion algorithm Author(s): P. P. Poier, L. Lagardère, J.-P. Piquemal Published in: J. Chem. Phys., Issue 159, 154109, 2023, ISSN 1089-7690 Publisher: AIP Publishing DOI: 10.1063/5.0166476 Gator: A Python-driven program for spectroscopy simulations using correlated wave functions Author(s): Dirk R. Rehn; Zilvinas Rinkevicius; Zilvinas Rinkevicius; Michael F. Herbst; Xin Li; Maximilian Scheurer; Manuel Brand; Adrian L. Dempwolff; Iulia Emilia Brumboiu; Thomas Fransson; Thomas Fransson; Andreas Dreuw; Patrick Norman Published in: WIREs Computational Molecular Science, 2021, Page(s) Volume11, Issue6 Publisher: WIREs Computational Molecular Science DOI: 10.1002/wcms.1528 Overdamped limit at stationarity for non-equilibrium Langevin diffusions Author(s): Pierre Monmarché, Mouad Ramil Published in: Electron. Commun, 2022 Publisher: Project Euclid DOI: 10.1214/22-ecp447 Building Kohn-Sham potentials for ground and excited states Author(s): Louis Garrigue Published in: Archive for Rational Mechanics and Analysis volume 245, pages949–1003 (2022), 2022, Page(s) volume 245, pages949–1003 (2022) Publisher: Springer DOI: 10.48550/arxiv.2101.01127 ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations Author(s): I. Chollet, L. Lagardère, J.-P. Piquemal Published in: J. Chem. Theory. Comput., Issue 19, 10, 2023, Page(s) 2887–2905, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.3c00015 Coherent Electronic Transport in Periodic Crystals Author(s): Eric Cancès; Clotilde Fermanian Kammerer; Antoine Levitt; Sami Siraj-Dine Published in: Annales Henri Poincaré volume 22, 2021, Page(s) pages 2643–2690 Publisher: Springer DOI: 10.1007/s00023-021-01026-3 Molecular Dynamics using Non-variational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation and Application to the Bond Capacity Model. Author(s): Poier Pier Paolo, L. Lagardère, J.-P. Piquemal, F. Jensen. Published in: Journal of Chemical Theory and Computation, American Chemical Society, 2019, ISSN 0000-0000 Publisher: Journal of Chemical Theory and Computation, American Chemical Society DOI: 10.1021/acs.jctc.9b00721 Accurate biomolecular simulations account for electronic polarization. Author(s): J. Melcr, J.-P. Piquemal Published in: Frontiers in Molecular Biosciences, Frontiers Media, 2019, 6, pp.143., 2019, ISSN 0000-0000 Publisher: Frontiers in Molecular Biosciences DOI: 10.3389/fmolb.2019.00143 NCIPLOT4: fast, robust and quantitative analysis of noncovalent interactions. Author(s): R. Boto, F. Peccati, R. Laplaza, C. Quan, A. Carbone, J.-P. Piquemal, Y. Maday, J. Contreras-Garcia Published in: Journal of Chemical Theory and Computation, American Chemical Society, Issue 00000000, 2020, ISSN 0000-0000 Publisher: Journal of Chemical Theory and Computation, American Chemical Society DOI: 10.1021/acs.jctc.0c00063 Hypocoercivity with Schur complements Author(s): Bernard, Etienne; Fathi, Max; Levitt, Antoine; Stoltz, Gabriel Published in: Annales Henri Lebesgue, 2022, Page(s) Annales Henri Lebesgue, Volume 5 (2022), pp. 523-557 Publisher: Annales Henri Lebesgue DOI: 10.48550/arxiv.2003.00726 Numerical algorithms for high-performance computational science Author(s): Dongarra, Laura Grigori, Nicholas J. Higham Published in: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Issue Volume 378 Issue 2166 pp.20190066. ⟨10.1098/rsta.2019.0), 2020, ISSN 0000-0000 Publisher: The Royal Society Publishing DOI: 10.1098/rsta.2019.0066 Guaranteed a posteriori bounds for eigenvalues and eigenvectors: multiplicities and clusters Author(s): E. Cancès, G. Dusson, Y. Maday, B. Stamm, M. Vohralík Published in: Mathematics of Computation, 2020, ISSN 0025-5718 Publisher: American Mathematical Society DOI: 10.1090/mcom/3549 CP-TT: using TT-SVD to greedily construct a Canonical Polyadic tensor approximation Author(s): Ehrlacher, Virginie; Fuente-Ruiz, Maria; Lombardi, Damiano Published in: Molecules, 2022 Publisher: Molecules DOI: 10.48550/arxiv.2011.09725 SoTT: greedy approximation of a tensor as a sum of Tensor Trains Author(s): Virginie Ehrlacher; Maria Fuente Ruiz; Damiano Lombardi Published in: SIAM Journal on Scientific Computing, Society for Industrial and Applied Mathematics, In press, 2021, Page(s) Vol. 44, Iss. 210.1137/20M1381472 Publisher: SIAM DOI: 10.1137/20m1381472 Development of the Quantum Inspired SIBFA Many-Body Polarizable Force Field: I. Enabling Condensed Phase Molecular Dynamics Simulations Author(s): S. Naseem Kahn, L. Lagardère, C. Narth, G. A. Cisneros, P. Ren, N. Gresh, J.-P. Piquemal, Published in: J. Chem. Theory Comput, Issue 18, 6, 2022, Page(s) 3607–3621, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.2c00029 Convergence of the kinetic annealing for general potentials Author(s): L. Journel, P. Monmarché Published in: Electron. J. Probab, Issue vol. 27article no. 159, 2022, Page(s) pp. 1–37, ISSN 1083-6489 Publisher: Institute of Mathematical Statistics DOI: 10.1214/22-ejp891 A posteriori error estimation for the non-self consistent Kohn-Sham equations. Author(s): M. F. Herbst, A. Levitt, E. Cancès. Published in: Faraday Discussions, 2020, ISSN 0000-0000 Publisher: Faraday Discussions DOI: 10.1039/d0fd00048e Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity. Author(s): Daniele Loco; Louis Lagardère; Olivier Adjoua; Jean-Philip Piquemal; Jean-Philip Piquemal; Jean-Philip Piquemal Published in: "Accounts of Chemical Research, American Chemical Society, 2021, ⟨10.1021/acs.accounts.0c00662⟩", 2021 Publisher: ACS DOI: 10.1021/acs.accounts.0c00662 Numerical quadrature in the Brillouin zone for periodic Schrödinger operators Author(s): Eric Cancès, Virginie Ehrlacher, David Gontier, Antoine Levitt, Damiano Lombardi Published in: Springer Link, Issue Numerische Mathematik volume 144, pages479–526(2020), 2020, ISSN 0000-0000 Publisher: Springer Link DOI: 10.1007/s00211-019-01096-w Solvation Effects Drive the Selectivity in Diels-Alder Reaction Under Hyperbaric Conditions. Author(s): Tony Lelièvre, Gabriel Stoltz, Wei Zhang. Published in: Chemical Communications. Issue 49, 2020, ISSN 0000-0000 Publisher: Chemical Communications DOI: 10.1039/d0cc01938k Implementation of Geometry Dependent Charge Flux into Polarizable AMOEBA+ Potential Author(s): C. Liu, J.-P. Piquemal, P. Ren. Published in: Journal of Physical Chemistry Letters, American Chemical Society, 2019, ISSN 0000-0000 Publisher: ACS Publications DOI: 10.1021/acs.jpclett.9b03489 Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory Author(s): Michael F. Herbst; Antoine Levitt Published in: Journal of Physics: Condensed Matter, Issue 1361648X, 2020, ISSN 1361-648X Publisher: IOP SCIENCE DOI: 10.1088/1361-648x/abcbdb Scaling limits for the generalized Langevin equation Author(s): G. Pavliotis, G. Stoltz, U. Vaes Published in: Springer Link, Issue 00000000, 2020, ISSN 0000-0000 Publisher: Springer Link DOI: 10.1007/s00332-020-09671-4 Accurate Deep Learning-aided Density-free Strategy for Many-Body Dispersion-corrected Density Functional Theory Author(s): Pier Paolo Poier; Théo Jaffrelot Inizan; Olivier Adjoua; Louis Lagardère; Jean-Philip Piquemal Published in: Journal of Physical Chemistry Letters, American Chemical Society,, 2022, Page(s) pp.4381-4388 Publisher: ACS Publishing DOI: 10.48550/arxiv.2203.15739 Improvement of the Gaussian Electrostatic Model by Separate Fitting of Coulomb and Exchange-Repulsion Densities and Implementation of a new Dispersion term Author(s): S. Naseem-Khan,J.-P. Piquemal, G. A. Cisneros Published in: J. Chem. Phys., Issue 155, 194103, 2021, ISSN 1089-7690 Publisher: AIP Publishing DOI: 10.1063/5.0072380 Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field Author(s): Rae A. Corrigan, Guowei Qi, Andrew C. Thiel, Jack R. Lynn, Brandon D. Walker, Thomas L. Casavant, Louis Lagardere, Jean-Philip Piquemal, Jay W. Ponder, Pengyu Ren, Michael J. Schnieders Published in: Journal of Chemical Theory and Computation, Issue 17/4, 2021, Page(s) 2323-2341, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.0c01286 Adaptive Hierarchical Subtensor Partitioning for Tensor Compression Author(s): Virginie Ehrlacher, Laura Grigori, Damiano Lombardi, Hao Song Published in: SIAM Journal on Scientific Computing, Issue 43/1, 2021, Page(s) A139-A163, ISSN 1064-8275 Publisher: Society for Industrial and Applied Mathematics DOI: 10.1137/19m128689x Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields Author(s): Sehr Naseem-Khan, Nohad Gresh, Alston J. Misquitta, Jean-Philip Piquemal Published in: Journal of Chemical Theory and Computation, 2020, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.0c01337 Mathematical foundations for the Parallel Replica algorithm applied to the underdamped Langevin dynamics Author(s): T. Lelièvre, M. Ramil and J. Reygner Published in: MRS Communications, 2022, Page(s) Vol. 12, pp. 454–459 Publisher: Springer DOI: 10.1557/s43579-022-00207-3 Variational projector-augmented wave method: a full-potential approach for electronic structure calculations in solid-state physics Author(s): M. S. Dupuy Published in: Journal of Computational Physics, Issue 00000000, 2021, ISSN 0000-0000 Publisher: ScienceDirect DOI: 10.1016/j.jcp.2021.110510 Efficient and Accurate Description of Diels-Alder Reactions using Density Functional Theory Author(s): D. Loco, I. Chataignier, J.-P. Piquemal, R. Spezia Published in: Chem. Phys. Chem., Issue Volume23, Issue18, e202200349, 2022, ISSN 1439-7641 Publisher: Chemistry Europe DOI: 10.1002/cphc.202200349 High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling Author(s): Théo Jaffrelot Inizan; Frédéric Célerse; Olivier Adjoua; Dina El Ahdab; Luc-Henri Jolly; Chengwen Liu; Pengyu Ren; Matthieu Montes; Nathalie Lagarde; Louis Lagardère; Pierre Monmarché; Jean-Philip Piquemal Published in: J. Chem. Science Chem. Sci., 2021,12,, Issue 20416539, 2021, Page(s) 4889-4907, ISSN 2041-6539 Publisher: Publishing DOI: 10.26434/chemrxiv.13003166.v2 Velocity jump processes: an alternative to multi-time-step methods for faster and accurate molecular dynamics simulations. Author(s): P. Monmarché, J. Weisman, L. Lagardère, J.-P. Piquemal. Published in: AIP The Journal of Chemical Physics, 2020, ISSN 0000-0000 Publisher: AIP The Journal of Chemical Physics DOI: 10.1063/5.0005060 Interfacial Water Many-body Effects Drive Structural Dynamics and Allosteric interactions in SARS-CoV-2 Main Protease Dimerization Interface Author(s): D. El Ahdab, L. Lagardère, T. Jaffrelot Inizan, F. Célerse, C. Liu, O. Adjoua, L.H. Jolly, N. Gresh, Z. Hobaika, P. Ren, R. G. Maroun,J.-P. Piquemal Published in: The Journal of Physical Chemistry Letters, 2021, Page(s) 12, 26, 6218–6226, ISSN 1948-7185 Publisher: American Chemical Society DOI: 10.1021/acs.jpclett.1c01460 Analysis of an Adaptive Biasing Force method based on self-interacting dynamics Author(s): Michel Benaïm, Charles-Edouard Bréhier, Pierre Monmarché Published in: Electronic Journal of Probability, Issue Vol.25 • 2020, 2020, ISSN 0000-0000 Publisher: Electronic Journal of Probability DOI: 10.1214/20-ejp490 Quantum-Chemistry based design of halobenzene derivatives with augmented affinities for the HIV-1 viral G4/C16 base-pair. Author(s): P. El Darazi, L. El Khoury, K. El Hage, R. Maroun, Z. Hobaika, J.-P. Piquemal, N. Gresh. Published in: Theoretical and Computational Chemistry, 2019, ISSN 0000-0000 Publisher: Theoretical and Computational Chemistry DOI: 10.3389/fchem.2020.00440 Quantifying the error of the core-valence separation approximation. Author(s): M. F. Herbst, T. Fransson. Published in: The Journal of Chemical Physics, Issue Volume 153, Issue 5 > 10.1063/5.0013538, 2020, ISSN 0000-0000 Publisher: The Journal of Chemical Physics DOI: 10.1063/5.0013538 Chasing Collective Variables Using Autoencoders and Biased Trajectories Author(s): Zineb Belkacemi; Paraskevi Gkeka; Tony Lelièvre; Gabriel Stoltz Published in: "Journal of Chemical Theory and Computation, American Chemical Society, 2022, 18 (1), pp.59-78. ⟨10.1021/acs.jctc.1c00415⟩", 2022 Publisher: ACS Publishing DOI: 10.1021/acs.jctc.1c00415 Constrained overdamped Langevin dynamics for symmetric multimarginal optimal transportation Author(s): Alfonsi, Aur��lien; Coyaud, Rafa��l; Ehrlacher, Virginie Published in: MAS Mathematical Models and Methods in Applied Sciences, Issue 02182025, 2022, Page(s) Vol. 32, No. 03, pp. 403-455, ISSN 0218-2025 Publisher: World Scientific Publishing Co DOI: 10.1142/s0218202522500105 Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations. Author(s): L. El Khoury, F. Célerse, Louis Lagardère, L.-.H Jolly, E. Derat, Z. Hobaika, R. Maroun, P. Ren, S. Bouaziz, N. Gresh, J.-P. Piquemal. Published in: Journal of Chemical Theory and Computation, 2020, ISSN 0000-0000 Publisher: Journal of Chemical Theory and Computation DOI: 10.1021/acs.jctc.9b01204 Some Formal Tools for Computer Arithmetic: Flocq and Gappa Author(s): S. Boldo, G. Melquiond Published in: IEEE 28th Symposium on Computer Arithmetic (ARITH), 2021, pp. 111-114, 2021, Page(s) pp. 111-114 Publisher: IEEE 28th Symposium on Computer Arithmetic (ARITH) DOI: 10.1109/arith51176.2021.00031 Improving Condensed Phase Water Dynamics with Explicit Nuclear Quantum Effects: the Polarizable Q-AMOEBA Force Field Author(s): N. Mauger, T. Plé, L. Lagardère, S. Huppert, J.-P. Piquemal, J. Published in: J. Phys. Chem. B, 126, 43, Issue 126, 43, 2022, Page(s) 8813–8826, ISSN 1439-7641 Publisher: Chemistry Europe DOI: 10.1021/acs.jpcb.2c04454 Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including long-range effects Author(s): T. Jaffrelot Inizan, T. Plé, O. Adjoua, P. Ren, H. Gökcan, O. Isayev, L. Lagardère, J.-P. Piquemal Published in: Chem. Sci., Issue 14, 2023, Page(s) 5438-5452, ISSN 2041-6539 Publisher: The Royal Society of Chemistry’s DOI: 10.1039/d2sc04815a Geometric ergodicity of the Bouncy Particle Sampler Author(s): Alain Durmus, Arnaud Guillin, Pierre Monmarché Published in: The Annals of Applied Probability, Issue 30/5, 2020, ISSN 1050-5164 Publisher: Institute of Mathematical Statistics DOI: 10.1214/19-aap1552 Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry Author(s): S. Badreddine, I. Chollet, L. Grigori Published in: Journal of Computational Physics, Issue Vol. 493, 112460, 2023, ISSN 0021-9991 Publisher: Academic Press DOI: 10.1016/j.jcp.2023.112460 Insights into the ππ - ππ interaction driven non-covalent functionalization of carbon nanotubes of various diameters by conjugated fluorene and carbazole copolymers Author(s): Robert Benda, Gaël Zucchi, Eric Cancès, Bérengère Lebental Published in: AIP The Journal of Chemical Physics, Issue Volume 152, Issue 6 > 10.1063/1.5133634, 2020, ISSN 0000-0000 Publisher: AIP The Journal of Chemical Physics DOI: 10.1063/1.5133634 Bounding the Round-Off Error of the Upwind Scheme for Advection Author(s): L. B. Salem-Knapp, S. Boldo, W. Weens Published in: IEEE Transactions on Emerging Topics in Computing, 2022, Page(s) vol. 10, no. 3, pp. 1253-1262 Publisher: IEEE Transactions on Emerging Topics in Computing DOI: 10.1109/tetc.2022.3191472 Spectrometric and computational studies of the binding of HIV-1 integrase inhibitors to viral DNA extremities Author(s): L. El-Khoury, K. El Hage, J.-P. Piquemal, S. Fermandjian, R. Maroun, N. Gresh, Z. Hobaika. Published in: PeerJ Physical Chemistry, PeerJ, 2019, 1, pp.e6., 2019, ISSN 0000-0000 Publisher: PeerJ Physical Chemistry DOI: 10.7717/peerj-pchem.6 Multi-center decomposition of molecular densities: a mathematical perspective Author(s): Robert Benda; Eric Cancès; Virginie Ehrlacher; Benjamin Stamm Published in: J Chem Phys. 156(16):164107, Issue 00000000, 2022, ISSN 0000-0000 Publisher: AIP DOI: 10.48550/arxiv.2109.03304 Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties and long-range effects Author(s): T. Plé, L. Lagardère, J.-P. Piquemal Published in: Chem. Sci., 2023, ISSN 2041-6539 Publisher: The Royal Society of Chemistry’s DOI: 10.1039/d3sc02581k NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient Author(s): R. Laplaza, F. Peccati, R. Boto, C. Quan, A. Carbone, J.-P. Piquemal, Y. Maday, J. Contreras-Garcia Published in: WIREs Computational Molecular Science, Issue 00000000, 2020, ISSN 0000-0000 Publisher: WIREs Computational Molecular Science DOI: 10.1002/wcms.1497 Development of the Quantum Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed Phase Molecular Dynamics Simulations Author(s): Sehr Naseem-Khan; Louis Lagardère; Christophe Narth; G. Andrés Cisneros; Pengyu Ren; Nohad Gresh; Jean-Philip Piquemal Published in: 18, 6, 3607–3621 Article associé dans chemistry news, 2022 Publisher: Chemistry News DOI: 10.48550/arxiv.2201.00804 O(N) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems Author(s): Pier Paolo Poir; Louis Lagardère; Jean-Philip Piquemal Published in: Journal of Chemical Theory and Computation, American Chemical Society,, 2022, Page(s) 8 (3), pp.1633-1645 Publisher: ACS Publishing DOI: 10.1021/acs.jctc.1c01291 Efficient Extraction of Resonant States in Systems with Defects Author(s): Ivan Duchemin; Luigi Genovese; Eloïse Letournel; Antoine Levitt; Simon Ruget Published in: Journal of Computational Physics, Volume 477, 15 March 2023, 111928, Issue 13, 2023, ISSN 0021-9991 Publisher: Academic Press DOI: 10.1016/j.jcp.2023.111928 High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling Author(s): Théo Jaffrelot Inizan, Frédéric Célerse, Olivier Adjoua, Dina El Ahdab, Luc-Henri Jolly, Chengwen Liu, Pengyu Ren, Matthieu Montes, Nathalie Lagarde, Louis Lagardère, Pierre Monmarché, Jean-Philip Piquemal Published in: Chemical Science, Issue 12/13, 2021, Page(s) 4889-4907, ISSN 2041-6520 Publisher: Royal Society of Chemistry DOI: 10.1039/d1sc00145k The Adaptive Biasing Force algorithm with non-conservative forces and related topics Author(s): Tony Lelièvre, Lise Maurin, Pierre Monmarché Published in: ESAIM: M2AN, 2022, Page(s) Vol. 56, No. 2, pp. 529 - 564 Publisher: ESAIM: M2AN DOI: 10.1051/m2an/2022010 Van der Waals interactions between two hydrogen atoms: The next orders Author(s): Cancès, Éric; Coyaud, Rafaël; Scott, L. Ridgway Published in: Comm. Math. Sci. Vol. 21, No. 4, Issue 11, 2023, Page(s) 915–948, ISSN 1945-0796 Publisher: International Press of Boston DOI: 10.1137/15m1021878 Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: from Force Fields to Machine Learning Potentials Author(s): Plé, Thomas; Mauger, Nastasia; Adjoua, Olivier; Jaffrelot-Inizan, Théo; Lagardère, Louis; Huppert, Simon; Piquemal, Jean-Philip Published in: J. Chem. Theory. Comput., Issue 11, 2023, Page(s) 1432–1445, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.2c01233 Targeting the Major Groove of the Palindromic d(GGCGCC)2 Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators Author(s): Krystel El Hage; Giovanni Ribaudo; Louis Lagardère; Alberto Ongaro; Philippe H. Kahn; Luc Demange; Jean-Philip Piquemal; Giuseppe Zagotto; Nohad Gresh Published in: "Journal of Chemical Information and Modeling, American Chemical Society, 2022, ⟨10.1021/acs.jcim.2c00337⟩", 2022 Publisher: JCIM DOI: 10.1021/acs.jcim.2c00337 On the Quantum Chemical Nature of Lead(II) “Lone Pair” Author(s): Christophe Gourlaouen; Jean-Philip Piquemal Published in: "Molecules, MDPI, 2022, 27 (1), pp.27. ⟨10.3390/molecules27010027⟩", 2022 Publisher: Molecules, 2022, 27(1), 27 DOI: 10.3390/molecules27010027 Convergence of the likelihood ratio method for linear response of non-equilibrium stationary states Author(s): Ting Wang, Gabriel Stoltz, Petr Plechac Published in: ESAIM: Mathematical Modelling and Numerical Analysis (ESAIM: M2AN), Issue Volume 55, 2021, 2021, Page(s) S593 - S623, ISSN 0000-0000 Publisher: edp sciences DOI: 10.1051/m2an/2020050 Photoionization and core resonances from range-separated density-functional theory: General formalism and example of the beryllium atom Author(s): Karno Schwinn; Felipe Zapata; Antoine Levitt; Éric Cancès; Eleonora Luppi; Julien Toulouse Published in: J. Chem. Phys. 156, 224106, Issue 10897690, 2022, ISSN 1089-7690 Publisher: AIP DOI: 10.1063/5.0091073 Convergence analysis of adaptive DIIS algorithms with application to electronic ground state calculations Author(s): M. Chupin, M. S. Dupuy, G. Legendre, E. Séré Published in: ESAIM: M2AN, Issue 28047214, 2021, Page(s) 2785-2825, ISSN 2804-7214 Publisher: EDP Sciences DOI: 10.1051/m2an/2021069 An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems Author(s): Frédéric Célerse; Théo Jaffrelot Inizan; Louis Lagardère; Olivier Adjoua; Pierre Monmarché; Yinglong Miao; Etienne Derat; Jean-Philip Piquemal Published in: Journal of Chemical Theory and Computation, American Chemical Society,, 2022, Page(s) 18 (2), pp.968-977 Publisher: ACS Publishing DOI: 10.1021/acs.jctc.1c01024 A New Way for Probing Bond Strength Author(s): J. Klein, H. Khartabil, J.C. Boisson, J. Contreras-Garcia, J.-P. Piquemal, E. Henon. Published in: Journal of Physical Chemistry A, American Chemical Society, Issue 124 (9), pp.1850-1860, 2020, ISSN 0000-0000 Publisher: Journal of Physical Chemistry A, American Chemical Society DOI: 10.1021/acs.jpca.9b09845 A Coq Formalization of Lebesgue Integration of Nonnegative Functions Author(s): Sylvie Boldo; François Clément; François Clément; Florian Faissole; Vincent Martin; Micaela Mayero Published in: "Journal of Automated Reasoning, Springer Verlag, In press, ⟨10.1007/s10817-021-09612-0⟩", 2022, Page(s) 66, 175–213 Publisher: Journal of Automated Reasoning DOI: 10.48550/arxiv.2104.05256 Conference proceedings (3) Parallel Memory-Independent Communication Bounds for SYRK Author(s): H. Al Daas, G. Ballard, L. Grigori, S. Kumar, K. Rouse Published in: SPAA '23: Proceedings of the 35th ACM Symposium on Parallelism in Algorithms and Architectures, 2023, Page(s) Pages 391–401 Publisher: ACM Digital Library DOI: 10.1145/3558481.3591072 Quasi-stationary distribution for the Langevin process in cylindrical domains, part I: existence, uniqueness and long-time convergence Author(s): Tony Lelièvre, Mouad Ramil, Julien Reygner Published in: Stochastic Processes and their Applications., 2022, Page(s) Volume 144, Pages 173-201 Publisher: ScienceDirect DOI: 10.1016/j.spa.2021.11.005 Block subsampled randomized Hadamard transform for low-rank approximation on distributed architectures Author(s): Oleg Balabanov, Matthias Beaupere, Laura Grigori, Victor Lederer Published in: ICML'23: Proceedings of the 40th International Conference on Machine Learning, Issue Article No.: 66, 2023, Page(s) Pages 1564–1576 Publisher: ICML'23: Proceedings of the 40th International Conference on Machine Learning DOI: 10.48550/arxiv.2210.11295 Searching for OpenAIRE data... 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