Publications & Preprints for EMC2

Publications

HAL Link / Other link

• C. Feniou, O. Adjoua, B. Claudon, J. Zylberman, E. Giner, J.-P. Piquemal, J. Sparse Quantum State Preparation for Strongly Correlated Systems, Phys. Chem. Lett., 15, 11, 3197–3205, 2024.PUBMED link
• X. Wang, T. Jaffrelot Inizan, C. Liu, J.-P. Piquemal, P. Ren. Incorporating Neural Networks into the AMOEBA Polarizable Force Field, J. Phys. Chem. B 128, 10, 2381–2388, 2024. ACS link
• D. Perez, T. Lelièvre. Recent advances in accelerated molecular dynamics methods: Theory and applications, Comprehensive Computational Chemistry 3, 360-383 1, 2024. COLAB link
• T. Lelièvre, T. Pigeon, G. Stoltz, W. Zhang. Analyzing multimodal probability measures with autoencoders, J. Phys. Chem. 128, 11, 2607–2631, 2024. ACS link
• T. Lelièvre and P. Parpas. Using Witten Laplacians to locate index-1 saddle points, Vol. 46, Iss. 2, 2024. SIAM link
• N. Blassel and G. Stoltz. Fixing the flux: A dual approach to computing transport coefficients, Journal of Statistical Physics 191 (2), 17 2024. Springer link
• T. Novoa, R. Laplaza, F. Peccati, F. Fuster, J. Contreras-Garcia. The NCIWEB Server: A Novel Implementation of the Noncovalent Interactions Index for Biomolecular Systems, J. Chem. Inf. Model., 63, 15, 2023. ACS link
• N. Gresh, K. El Hage, L. Lagardère, F. Brégier, J. Godard, J.-P. Piquemal, M. Perrée-Fauvet, V. Sol. Enforcing local DNA kinks by sequence-selective trisintercalating oligopeptides of a tricationic porphyrin. A polarizable Molecular Dynamics study,ChemPhysChem, e202300776, 2023. Chemistry Europe link
• J. Nochebuena, J.-P. Piquemal, S. Liu, G. A. Cisneros. Cooperativity and Frustration Effects (or Lack Thereof) in Polarizable and Non-Polarizable Force Fields, J. Chem. Theory. Comput., 19, 21, 7715–7730, 2023. ACS link
• M. Chak, N. Kantas, T. Lelièvre, G.A. Pavliotis. Optimal friction matrix for underdamped Langevin sampling, ESAIM: Mathematical Modelling and Numerical Analysis 57 (6), 3335-3371 3, 2023. ESAIM link
• I. Sekkat, G. Stoltz. Mini-batching error and adaptive Langevin dynamics,Journal of Machine Learning Research 24 (329), 1-58 1, 2023. JMLR link
• I. Sekkat, G. Stoltz. Quantifying the mini-batching error in Bayesian inference for Adaptive Langevin dynamics, Journal of Machine Learning Research 24, 1-58, 2023. JMLR link
• Z. Belkacemi, M. Bianciotto, H. Minoux, T. Lelièvre, G. Stoltz, P. Gkeka. Autoencoders for dimensionality reduction in molecular dynamics: Collective variable dimension, biasing, and transition states, The Journal of Chemical Physics 159 (2) 4, 2023. PUBS link
• E. Cancès, G. Dusson, G. Kemlin, L Vidal. On basis set optimisation in quantum chemistry, ESAIM: Proceedings and Surveys 73, 107-129, 2023. ESAIM link
• E. Cancès, G. Friesecke. Density Functional Theory: Modeling, Mathematical Analysis, Computational Methods, and Applications, Springer Nature 6, 2023. Springer link
• R. Spacek and G. Stoltz. Extending the regime of linear response with synthetic forcings, 2023. Multiscale Model. Sim. n 21 (4), 1602-1643 1, 2023. Epubs SIAM link
• P. P. Poier, L. Lagardère, J.-P. Piquemal. Smooth Particle Mesh Ewald-integrated stochastic Lanczos Many-body Dispersion algorithm, J. Chem. Phys. Vo. 159, 154109, 2023. AIP Publishing link
  
• I. Chollet, L. Lagardère, J.-P. Piquemal. ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations, J. Chem. Theory. Comput., Vol. 19, Iss. 10, pp. 2887–2905, 2023. ACS Publishing link
• T. Jaffrelot Inizan, T. Plé, O. Adjoua, P. Ren, H. Gökcan, O. Isayev, L. Lagardère, J.-P. Piquemal. Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including long-range effects, Chem. Sci., Vol. 14, pp. 5438-5452, 2023. Publishing link
• T. Plé, N. Mauger, O. Adjoua,  T. Jaffrelot-Inizan, L. Lagardère, S. Huppert, J.-P. Piquemal. Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: from Force Fields to Machine Learning Potentials, J. Chem. Theory. Comput., Vol. 19, No. 5, pp. 1432–1445, 2023.  ACS Publishing link
• P. P. Poier, L. Lagardère, J.-P. Piquemal.Generalized Many-Body Dispersion Correction through Random-phase Approximation for Chemically Accurate Density Functional Theory, Phys. Chem. Lett., Vol. 14, No. 6, pp. 1609–1617, 2023.  ACS Publications link
• H. Al Daas, G. Ballard, L. Grigori, S. Kumar, and K. Rouse. Parallel Memory-Independent Communication Bounds for SYRK, SPAA ’23: Proceedings of the 35th ACM Symposium on Parallelism in Algorithms and Architectures, 2023. ACM Digital Library link
• L. Grigori, S. Hirstoaga, J. Salomon. A parareal algorithm for ahighly oscillating Vlasov-Poisson system with reduced models for the coarse solving, Computers and Mathematics with Applications, Vol. 130, pp. 137-148, 2023. Science Direct link
• O. Balabanov, M. Beaupere, L. Grigori and V. Lederer. Block subsampled randomized Hadamard transform for low-rank approximation on distributed architectures, ICML’23: Proceedings of the 40th International Conference on Machine Learning  No. 66, pp. 1564–1576, 2023. ACM link
• S. Badreddine, I. Chollet, L. Grigori. Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry,Journal of Computational Physics, Vol. 493, 112460, 2023. Academie Press link
• I. Duchemin, L. Genovese, E. Letournel, A. Levitt, S. Ruget. Efficient extraction of resonant states in systems with defects, Journal of Computational Physics, Vol. 477, 15, 111928, 2023. Science Direct link
• M. Hassan, Y. Maday, Y. Wang. Analysis of the Single Reference Coupled Cluster Method for Electronic Structure Calculations: The Full Coupled Cluster Equations, ESAIM: M2AN, Vol. 57, pp. 545–583, 2023. ESAIM link
• C. Feniou, M. Hassan, D. Traoré, E. Giner, Y. Maday, J.-P. Piquemal. Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ansätze, Commun.Phys. Vol. 6, Art. 1, 2023. Communications Physics link
• J. Dabaghi, Y. Maday, A. Zoia. A parareal Monte Carlo algorithm for parabolic problems hybrid, J. of Com. and Applied Math. Vol. 420, 114800, 2023. Science Direct link
• G. Dusson, Y. Maday. An overview of a posteriori error estimation and post-processingmethods for nonlinear eigenvalue problems G Dusson, J. of Com. Phy., Vol. 491,  112352, 2023. Science Direct link
• M. Haidar, M.-J. Rančić, T. Ayral, Y. Maday, J.-P. Piquemal.  Open source variational quantum eigensolver extension of the quantum learning machine for quantum chemistry, Int. disc. Rev.: Computational Molecular Science, e1664, 2023. WIREs link
• A. Cohen, C. Farhat, A. Somacal, Y. Maday. Nonlinear compressive reduced basis approximation for PDE’s A,CRAS Mécanique Comptes Rendus, Online first, pp. 1-18, 2023. Académie des Sciences link
• M. Haidar, M.-J. Rancic, Y. Maday, J.-P. Piquemal. Extension of the trotterized unitary coupled cluster to triple excitations, J. of Phys. Chem. A , Vol 127 (15), pp. 3543-3550, 2023. ACS Publications link
• G. Chen, Y. Maday. Directed message passing based on attention for prediction of molecular properties, Computational Materials Science, Vol. 229, 112443, 2023. Science Direct link
• J. Dabaghi, V. Ehrlacher, C. Strössner. Tensor approximation of the self-diffusion matrix of tagged particle processes, J. of Com. Phys., Vol, 480, Iss. 112017, 2023. Science Direct link
• G. A. Pavliotis, G. Stoltz, U. Vaes. Mobility estimation for Langevin dynamics using control variates,Mutiscale Modeling & Simulation Vol. 21 Issue 2, pp. 680-715, 2023. SIAM link
• T. Hoang Ngoc Minh, G. Stoltz, and B. Rotenberg. Frequency and field-dependent response of confined electrolytes from Brownian dynamics simulations, J. Chem. Phys. Vol. 158, Iss. 10; 4103, 2023. AIP Publishing link
• T. Lelièvre, G. Robin, I. Sekkat, G. Stoltz, and G. Victorino Cardoso. Generative methods for sampling transition paths in molecular dynamics, ESAIM: Pro. and Sur.,  Vol. 73, pp. 238-256, 2023. ESAIM link
• Z. Belkacemi, M. Bianciotto, P. Gkeka, T. Lelièvre, H. Minoux and G. Stoltz. Autoencoders for dimensionality reduction in molecular dynamics: collective variable dimension, biasing and transition states, J. Chem. Phys. Vol. 159, Iss. 2, 2023. AIP Publising link
• O. Gorynina, F. Legoll, T. Lelièvre and D. Perez. Combining machine-learned and empirical force fields with the parareal algorithm: application to the diffusion of atomistic defects, à paraître dans Comptes Rendus Mécanique, Comptes Rendus. Mécanique, Online first, pp. 1-25, 2023. Académie des Sciences link
• A. Anciaux-Sekadrian, M. Corral-Valero,T. Lelièvre, M. Moreaud, T. Pigeon, P. Raybaud and G. Stoltz.Computing surface reaction rates by Adaptive Multilevel Splitting combined with Machine Learning and Ab Initio Molecular Dynamics, Journal of Chemical Theory and Computation, 19(12), pp. 3538–3550, 2023. ACS Publications link
• E. Cancès, G. Dusson, G. Kemlin and L. Vidal. On basis set optimization in quantum chemistry, ESAIM: Pro. and Sur. Vol. 73, p. 107-129, 2023. EDP Sciences link
• E. Cancès, L. Garrigue and D. Gontier. Second-order homogenization of periodic Schrödinger operators with highly oscillating potentials, SIAM J. Math. Anal. Vol. 55, Iss. 3, 2023. SIAM link
• E. Cancès, L. Garrigue and D. Gontier. Simple derivation of moiré-scale continuous models for twisted bilayer graphene, Phys. Rev. B, Vol. 107,  Iss. 15, 2023. APS link
• E. Cancès, R. Coyaud and L.R. Scott. Van der Waals interactions between two–hydrogen atoms: the next orders, Commun. Math. SCI, Vol. 21, No. 4, pp. 915–948, 2023. International Press link  
• E. Cancès, M. Herbst, G. Kemlin, A. Levitt and B. Stamm. Numerical stability and efficiency of response property calculations in density functional theory, Lett. Math. Phys.,  Iss. 113, No. 21,  pp. 1–32, 2023. Springer Link
• D. Loco, I. Chataignier, J.-P. Piquemal, R. Spezia.Efficient and Accurate Description of Diels-Alder Reactions using Density Functional Theory, ChemPhysChem, Vol. 23, Iss. 18, e202200349, 2022. Chemistry Europe link
• S. Naseem Kahn, L. Lagardère, C. Narth, G. A. Cisneros, P. Ren, N. Gresh and J.-P. Piquemal. Development of the Quantum Inspired SIBFA Many-Body Polarizable Force Field: I. Enabling Condensed Phase Molecular Dynamics Simulations, J. Chem. Theory Comput. Vol. 18, No. 6, pp. 3607–3621, 2022. ACS Publications link
• 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. Ponder,L. Lagardère, J.-P. Piquemal and D. Sabbadin. Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation, Chem. Sc., Vol. 13, pp. 3674-3687, 2022. Publishing link
• P. Plechac, G. Stoltz and T. Wang. Martingale product estimators for sensitivity analysis in computational statistical physics, IMA J. Numer. Anal. drac073, 2022. IMA link
• A. Castellano, F. Bottin, J. Bouchet, A. Levitt and G. Stoltz. Ab initio canonical sampling based on variational inference, Phys. Rev. B 106, L161110, 2022. APS link
• J. Toulouse, K. Schwinn, F. Zapata, A. Levitt, E. Cancès and E. Luppi. Photoionization and core resonances from range-separated time-dependent density-functional theory for open-shell states: Example of the lithium atom, J. Chem. Phys. Vol. 157, No. 24, 2022. AIP Publishing link
• V. Ehrlacher, T. Lelièvre and P. Monmarché. Adaptive force biasing algorithms: new convergence results and tensor approximations of the bias, Annals of Applied Probability, Vol. 32(5), pp. 3850-3888, 2022. Project Euclid link
• A. Teale, T. Helgaker, A. Savin et al. (70 authors). DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science, Phys. Chem. Chem. Phys., Vol. 24, pp. 28700–28781, 2022. Publishing link
• L. Journel, P. Monmarché. Convergence of the kinetic annealing for general potentials, Electron. J. Probab. Vol. 27, pp. 1-37, 2022. Project Euclid link
• N. Mauger, T. Plé, L. Lagardère, S. Huppert, J.-P. Piquemal. Improving Condensed Phase Water Dynamics with Explicit Nuclear Quantum Effects: the Polarizable Q-AMOEBA Force Field, J. Phys. Chem. B2022, Vol. 126, Issue 43, pp. 8813–8826, 2022. ACS Publications
• L. B. Salem-Knapp, S. Boldo and W. Weens, Bounding the Round-Off Error of the Upwind Scheme for Advection, IEEE Transactions on Emerging Topics in Computing, Vol. 10, No. 3, pp. 1253-1262, 2022. IEEE Xplore link
• M. Herbst, A. Levitt, A robust and efficient line search for self-consistent field iterations,Journal of Computational Physics Vol. 459, No. 15, 2022. Science Direct link
• I. Duchemin, L. Genovese, E. Letournel, A. Levitt, S. Ruget, Efficient extraction of resonant states in systems with defects, Journal of Computational Physics, in press, 2022. 
  
• K. El Hage, G. Ribaudo , L. Lagardère, A. Ongaro, P. H. Kahn, L. Demange, J.-P. Piquemal, G. Zagotto, N. Gresh. Targeting the Major Groove of the Palindromic d(GGCGCC)2 Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators, J. Chem. Inf. Model., 2022. ACD Publishing link
• S. Naseem Kahn, L. Lagardère, C. Narth, G. A. Cisneros, P. Ren, N. Gresh, J.-P. Piquemal. Development of the Quantum Inspired SIBFA Many-Body Polarizable ForceField: I. Enabling Condensed Phase Molecular Dynamics Simulations, Chem. Theory Comput. Vol. 18, No. 6,  pp. 3607–3621, 2022. ACS Publishing link
• P. P. Poier, T. Jaffrelot Inizan, O. Adjoua, L. Lagardère, J.-P. Piquemal. Accurate Deep Learning-aided Density-free Strategy for Many-Body Dispersion-corrected Density Functional Theory, J. Phys. Chem. Lett., Vol. 13, No. 19, pp. 4381–4388, 2022. ACS Publishing link
• P. Poier, L. Lagardère, J.-P. Piquemal. O(N) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems, Theory Comput., Vol. 8, No. 3,  pp.1633–1645, 2022. ACS Publishing link
• F. Célerse, T. Jaffrelot Inizan, L. Lagardère, O. Adjoua, P. Monmarché, Y. Miao, E. Derat, J.-P. Piquemal. An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems, J. Chem. Theory Comput. Vol. 18, No. 2,  pp. 968–977, 2022. ACS Publishing link
• C. Gourlaouen, J.-P. Piquemal. On the Quantum Chemical Nature of Lead(II) “Lone Pair”, Molecules Vol. 27, No.1 , 2022. NCBI link
• E. Cancès, G. Dusson, G. Kemlin and A. Levitt. Practical error bounds for properties in plane-wave electronic structure calculations, accepted in SIAM Journal on Scientific Computing Vol.44, No. 5, 2022. SIAM link
• K. Schwinn, F. Zapata, A. Levitt, E. Cancès, E. Luppi and J. Toulouse. Photoionization and core resonances from range-separated density-functional theory: General formalism and example of the beryllium atom ,  J. Chem. Phys. Vol. 156, 224106, 2022. AIP Publishing link
• T. Lelièvre, L. Maurin, P. Monmarché. The Adaptive Biasing Force algorithm with non-conservative forces and related topics , ESAIM: M2AN, Vol. 56, No. 2, pp. 529 – 564, 2022. ESAIM link
• F. Célerse, T. Jaffrelot Inizan, L. Lagardère, O. Adjoua, P. Monmarché, Y. Miao, E. Derat,  J.-P. Piquemal.  An Efficient GaMD Multi-Level Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems,  J. Chem. Theory Comput. Vol. 18, No. 2, pp. 968–977, 2022.  ACS Publications link 
• P. Monmarché, M. Ramil. Overdamped limit at stationarity for non-equilibrium Langevin diffusions, Electron. Commun. Probab.Vol. 27, 2022. Project Euclid link
  
• L. Garrigue. Building Kohn-Sham potentials for ground and excited states, Archive for Rational Mechanics and Analysis Vol. 245, pp. 949–1003. Springer link
• K. Schwinn, F. Zapata, A. Levitt, E. Cancès, E. Luppi and J. Toulouse.  Mathematical foundations for the Parallel Replica algorithm applied to the underdamped Langevin dynamics   . The Journal Chemical Physics Vol 156, 2022. AIP link
• T. Lelièvre, M. Ramil and J. Reygner. Mathematical foundations for the Parallel Replica algorithm applied to the underdamped Langevin dynamics . MRS Communications Vol. 12, pp. 454–459, 2022. Springer link
• T. Lelièvre, M. Ramil and J. Reygner.  A probabilistic study of the kinetic Fokker-Planck equation in cylindrical domains. Journal of Evolution Equations Vol. 22, Article number: 38, 2022. Springer link
• T. Lelièvre, L. Maurin, P. Monmarché. The Adaptive Biasing Force algorithm with non-conservative forces and related topics. ESAIM: Mathematical Modelling and Numerical Analysis, Vol. 56, No 2, pp. 129-164, 2022. ESAIM Link
• T. Lelièvre, M. Ramil and J. Reygner.  Quasi-stationary distribution for the Langevin process in cylindrical domains, part I: existence, uniqueness and long-time convergence.  Stochastic Processes and their Applications. Vol. 144, pp. 173-201, 2022. Science direct link
• Z. Belkacemi, P. Gkeka, T. Lelièvre, G. Stoltz.  Chasing Collective Variables using Autoencoders and biased trajectories.  J. Chem. Theory Comput., Vol. 18, 1, pp. 59–78, 2022. ACS Publications
• E. Bernard, M. Fathi, A. Levitt and G. Stoltz. Hypocoercivity with Schur complements, Annales Henri Lebesgue, Vol 5, pp. 523-557, 2022. AHL link
• E. Camrud, D. P. Herzog, G. Stoltz, M. Gordina. Weighted L2-contractivity of Langevin dynamics with singular potentials. IOP Publising Vol. 35, No. 2, pp. 998-1035, 2022. IOP link
• R. Benda, E. Cancès, V. Ehrlacher, B. Stamm. Multi-center decomposition of molecular densities: a mathematical perspective . The Journal of Chemical Physics, 156(16), pp. 164107, 2022. AIP link         
• A. Alfonsi, R. Coyaud, V. Ehrlacher. Constrained overdamped Langevin dynamics for symmetric multimarginal optimal transportation. Mathematical Models and Methods in Applied Sciences Vol. 32, No. 03, pp. 403-455, 2022. MAS link
• S. Boldo, F. Clément, F. Faissole, V. Martin and M. Mayero. A Coq Formalization of Lebesgue Integration of Nonnegative Functions.  J Autom Reasoning Vol. 66, pp. 175–213, 2022. Springer link
• S. Boldo, G. Melquiond, Some Formal Tools for Computer Arithmetic: Flocq and Gappa, IEEE 28th Symposium on Computer Arithmetic (ARITH), pp. 111-114, 2021. IEEE Xplore link
• M. F. Herbst, A. Levitt, E. Cancès. DFTK: A Julian approach for simulating electrons in solids, Julia Con Proceeding, 2021. JuliaCon Proceeding link
• M. S. Dupuy. Variational projector-augmented wave method: a full-potential approach for electronic structure calculations in solid-state physics, Journal of Computational Physics, Vol. 442, 2021. Science Direct link
• M. Chupin, M. S. Dupuy, G. Legendre, E. Séré. Convergence analysis of adaptive DIIS algorithms with application to electronic ground state calculations, ESIAM:M2AN, Vol. 55, No. 6, 2021. EDP Sciences link
• V. Ehrlacher, M. Fuente-Ruiz, D. Lombardi. SoTT: greedy approximation of a tensor as a sum of Tensor Trains. SIAM Journal on Scientific Computing Vol. 44, Iss. 210.1137/20M1381472, 2021. SIAM Publications link
• D. R. Rehn, Z. Rinkevicius, M. F. Herbst and others.  Gator: a Python-driven program for spectroscopy simulations using correlated wave functions, WIREs Vol. 11, No. 6, 2021. WIREs link 
• F. Legoll, T. Lelièvre, U. Sharma. An adaptive parareal algorithm: application to the simulation of molecular dynamics trajectories. SIAM Journal on Scientific Computing Vol. 44, Iss. 110.1137/21M1412979, 2021. SIAM link
• 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. Interfacial Water Many-body Effects Drive Structural Dynamics and Allosteric interactions in SARS-CoV-2 Main Protease Dimerization Interface. J. Phys. Chem. Lett. 12, 26, 6218–6226, 2021. ACS Publications
• N. Mauger, T. Plé, L. Lagardère, S. Bonella, E. Mangaud, J.-P. Piquemal, S. Huppert. Nuclear Quantum Effects in liquid water at near classical computational cost using the adaptive Quantum Thermal Bath. J. Phys. Chem. Lett., 12, 34, pp. 8285–8291, 2021. ACS Publications link
• D. Loco, L. Lagardère, O.  Adjoua, J.-P. Piquemal. Atomistic Polarizable embeddings: energy, dynamics, spectroscopy and reactivity. Acc. Chem. Res. 54, 13, pp. 2812–2822, 2021. ACS Publications link
• R. A. Corrigan, G. Qi, T. Casavant, A. Thiel, J. Lynn, B. Walker, L. Lagardère, J.-P. Piquemal, J. W. Ponder, P. Ren, M. J. Schnieders.  Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field. J. Chem. Theory Comput, Vol. 17, No. 4, pp. 2323–2341, 2021. ACS Publications link
• E. Cancès, C. Fermanian Kammerer, A. Levitt, S. Siraj-Dine. Coherent electronic transport in periodic crystals, Ann. Henri Poincaré Vol. 22, pp. 2643–2690, 2021. Springer link
• S. Naseem-Khan,J.-P. Piquemal and G. A. Cisneros. Improvement of the Gaussian Electrostatic Model by Separate Fitting of Coulomb and Exchange-Repulsion Densities and Implementation of a new Dispersion term. J. Chem. Phys. Vol. 155, 194103, 2021.  AIP Publishing link
• V. Ehrlacher, L. Grigori, D. Lombardi and Hao Song. Adaptative hierarchical subtensor partitioning for tensor compression, 2021. SIAM link
• R. A. Corrigan, G. Qi, T. Casavant, A. Thiel, J. Lynn, B. Walker, L. Lagardère, J-P. Piquemal, J. W. Ponder, P. Ren, M. J. Schnieders, J. Chem. Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field, 2021. ACS Publications link
• E. Cancès, R. Coyaud and L. Ridgway Scott. Van der Waals interactions between two hydrogen atoms: The next orders, Comm. Math. Sci., Vol. 21, No. 4, pp. 915–948, 2021. International Press link
• E. Cancès, G. Kemlin, A. Levitt. Convergence analysis of direct minimization and self-consistent iterations. SIAM Jounal on Matrix Analysis and Applications Vol. 42, No. 1, 2021 , SIAM link
• O. Adjoua,  L. Lagardère, L-H. Jolly, Arnaud Durocher, Z. Wang, T. Very, I. Dupays, T. Jaffrelot Inizan, F. Célerse, P. Ren, J. Ponder, J-P. Piquemal. Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems, 2021. ACS Publications link
• T. Jaffrelot Inizan, F. Célerse, O. Adjoua, D. El Ahdab, L-H. Jolly, C. Liu, P. Ren, M. Montes, N. Lagarde, L. Lagardère, P. Monmarché et J-P. Piquemal. High-Resolution Mining of SARS-CoV-2 Main Protease Conformational Space: Supercomputer-Driven Unsupervised Adaptive Sampling, 2021. Chemical Science link
• T. Wang, G. Stoltz, P. Plechac. Convergence of the likelihood ratio method for linear response of non-equilibrium stationary states, 2021. ESAIM link
• V. Ehrlacher, L. Grigori, D. Lombardi, H. Song. Adaptive hierarchical subtensor partitioning for tensor compression, 2021. SIAM link
• R. Benda, G. Zucchi, E. Cancès, B. Lebental. Insights into the ππ – ππ interaction driven non-covalent functionalization of carbon nanotubes of various diameters by conjugated fluorene and carbazole copolymers. AIP The Journal of Chemical Physics Vol. 152, No. 6, 2020. AIP link
• M. F. Herbst, A. Levitt. Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory. Journal of Physics: Condensed Matter, Vol. 33, No. 8, 2020. IOP Science link
•  A. Durmus, A. Guillin, P. Monmarché. Geometric ergodicity of the bouncy particle sampler, 2020.
• M. Benaïm, Charles-E. Bréhier et P. Monmarché. Analysis of an Adaptive Biasing Force method based on self-interacting dynamics, 2020.
  
• R. Benda, G. Zucchi, E. Cancès, B. Lebental. Insights into the π – π interaction driven non-covalent functionalization of carbon nanotubes of various diameters by conjugated fluorene and carbazole copolymers. 2020, AIP link
• T. Lelièvre, G. Stoltz, W. Zhang. Multiple projection MCMC algorithms on submanifolds, IMA Journal of Numerical Analysis, drac006, 2020. IMA link
• E. Cancès, V. Ehrlacher, D. Gontier, A. Levitt, D. Lombardi. Numerical quadrature in the Brillouin zone for periodic Schrödinger operators. 2020, Springer link
• Dongarra, Laura Grigori, Nicholas J. Higham. Numerical algorithms for high-performance computational science. 2020, Royal Society link
• D. Loco, R. Spezia, F. Cartier, I. Chataignier, J.-P. Piquemal. Solvation Effects Drive the Selectivity in Diels-Alder Reaction Under Hyperbaric Conditions. 2020, RSC link
• G. Pavliotis, G. Stoltz, U. Vaes. Scaling limits for the generalized Langevin equation. Journal of Nonlinear Science, 31, no. 8. 2020, Springer link
• S. Nassem-Khan, N. Gresh, A. Misquitta, J.-P. Piquemal. An Assessment of SAPT and Supermolecular EDAs Approaches for the Development of Separable and Polarizable force fields. 2020, ACS Publications link
• M. F. Herbst, T. Fransson. Quantifying the error of the core-valence separation approximation. 2020, AIP publications link
• M. F. Herbst, A. Levitt, E. Cancès. A posteriori error estimation for the non-self consistent Kohn-Sham equations. 2020, RSC link
• E. Cancès, G. Dusson, Y. Maday, B. Stamm, M. Vohralík. Post-processing of the planewave approximation of Schrödinger equations. Part I: linear operators. IMA Journal of Numerical Analysis, Vol. 41, No. 4, pp. 2423–2455. 2020, Oxford Academic link
• R. Laplaza, F. Peccati, R. Boto, C. Quan, A. Carbone, J.-P. Piquemal, Y. Maday, J. Contreras-Garcia. NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient. WIREs Computational Molecular Science, 2020, Wiley Online Library link.
• P. Monmarché, J. Weisman, L. Lagardère, J.-P. Piquemal. Velocity jump processes: an alternative to multi-time-step methods for faster and accurate molecular dynamics simulations. Journal of Chemical Physics, American Institute of Physics, 2020, arXiv link.
• P. El Darazi, L. El Khoury, K. El Hage, R. G. Maroun, Z. Hobaika, J.-P. Piquemal, N. Gresh. Quantum-Chemistry based design of halobenzene derivatives with augmented affinities for the HIV-1 viral G4/C16 base-pair. Frontiers in Chemistry, Frontiers Vol 8, pp. 440, 2020, arXiv link.
• R. Boto, F. Peccati, R. Laplaza, C. Quan, A. Carbone, J.-P. Piquemal, Y. Maday, J. Contreras-Garcia. NCIPLOT4: fast, robust and quantitative analysis of noncovalent interactions. Journal of Chemical Theory and Computation, 2020, ACS Publications link.
• D. Loco, R. Spezia, F. Cartier, I. Chataignier, J.-P. Piquemal. Solvation Effects Drive the Selectivity in Diels-Alder Reaction Under Hyperbaric Conditions. Chemical Communications, Royal Society of Chemistry, Vol 56, pp. 6632-6635, 2022.  Royal Society of Chemistry link.
• E. Cancès, G. Dusson, Y. Maday, B. Stamm, M. Vohralík. Guaranteed a posteriori bounds for eigenvalues and eigenvectors: multiplicities and clusters.  Mathematics of Computation, American Mathematical Society, In press, 2020.
• 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. Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations. Journal of Chemical Theory and Computation, American Chemical Society, 2020, ACS Publications link.
• J. Klein, H. Khartabil, J.C. Boisson, J. Contreras-Garcia, J.-P. Piquemal, E. Henon. A New Way for Probing Bond Strength. Journal of Physical Chemistry A, American Chemical Society Vol. 124 (9), pp.1850-1860, 2020. ACS Publications link.
• P. P. Paolo, L. Lagardère, J.-P. Piquemal, F. Jensen. Molecular Dynamics using Non-variational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation and Application to the Bond Capacity Model, 2019, ACS publications link
• C. Liu, J.-P. Piquemal, P. Ren. Implementation of Geometry Dependent Charge Flux into Polarizable AMOEBA+ Potential. Journal of Physical Chemistry Letters, American Chemical Society, 2019. ACS Publications link.
• J. Melcr, J.-P. Piquemal. Accurate biomolecular simulations account for electronic polarization. Frontiers in Molecular Biosciences, Frontiers Media, Vol. 6, pp.143, 2019. Frontiers In link.
• L. El-Khoury, K. El Hage, J.-P. Piquemal, S. Fermandjian, R. Maroun, N. Gresh, Z. Hobaika. Spectrometric and computational studies of the binding of HIV-1 integrase inhibitors to viral DNA extremities. PeerJ Physical Chemistry, Vol. 1, pp.e6, 2019. PeerJ link.
• L-H. Jolly, A. Duran, L. Lagardère, J. W. Ponder, P. Ren, J.-P. Piquemal. Raising the Performance of the Tinker-HP Molecular Modeling Package [Article v1.0]. Living Journal of Computational Molecular Science, University of Colorado Boulder, Vol. 1 (2), 2019. LiveCoMS link.
• Poier Pier Paolo, L. Lagardère, J.-P. Piquemal, F. Jensen. Molecular Dynamics using Non-variational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation and Application to the Bond Capacity Model. Journal of Chemical Theory and Computation, American Chemical Society, 2019. ACS Publication link. 

Preprints and In press

• C. Feniou, B. Claudon, M. Hassan, A. Courtat, O. Adjoua, Y. Maday, J.-P. Piquemal. Greedy Gradient-free Adaptive Variational Quantum Algorithms on a Noisy Intermediate Scale Quantum Computer, 2024.
• A. Schahl, L. Lagardère, B. Walker, P. Ren, A. Jégoud, M. Chavent, J.-P. Piquemal. β-actin plasticity is modulated by coordinated actions of histidine 73 methylation, nucleotide type, and ions, 2024.
• G. Chen, T. Jaffrelot Inizan, T. Plé, L. Lagardère, J.-P. Piquemal, Y. Maday. Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach, 2024.
• L. Lagardère, L. Maurin, O. Adjoua, K. El Hage, P. Monmarché, J.-P. Piquemal, J. Lambda-ABF: Simplified, Accurate and Cost-effective Alchemical Free Energy Computations, 2024. 
• Y.C. Taumhas, G. Dusson, V. Ehrlacher, T. Lelièvre, F. Madiot. An Application of Reduced Basis Methods to Core Computation in APOLLO3, 2023.
• T. Lelièvre, G. Stoltz, W. Zhang. Multiple projection Markov chain Monte Carlo algorithms on submanifolds, 2023.
• C. Chipot, P. Gkeka, T. Lelièvre, G. Stoltz. Equilibrium and Nonequilibrium Methods for Free-Energy Calculations With Molecular Dynamics, 2023.
• T. Lelièvre, M. Rachid, G. Stoltz. A spectral approach to the narrow escape problem in the disk, 2023.
• E. Cancès, L. Meng. Semiclassical analysis of two-scale electronic Hamiltonians for twisted bilayer graphene, 2023.
• M. Dalery, G. Dusson, V. Ehrlacher and A. Lozinski. Nonlinear reduced basis using mixture Wasserstein barycenters: application to an eigenvalue problem inspired from quantum chemistry, 2023.
• V. Ehrlacher, L. Nenna. A sparse approximation of the Lieb functional with moment constraints, 2023.
• G. Dusson, V. Ehrlacher and N. Nouaime. A Wasserstein-type metric for generic mixture models, including location-scatter and group invariant measures, 2023.
• C. Feniou, B. Claudon, M. Hassan, A. Courtat, O. Adjoua and Y. Maday. Greedy Gradient-free Adaptive Variational Quantum Algorithms on a Noisy Intermediate Scale Quantum Computer, 2023.
• G. Stoltz. Error estimates and variance reduction for nonequilibrium stochastic dynamics, 2023.
• G. Brigati and G. Stoltz. How to construct decay rates for kinetic Fokker–Planck equations?, 2023.
• E. Camrud, A. O. Durmus, P. Monmarché, G. Stoltz. Second order quantitative bounds for unadjusted generalized Hamiltonian Monte Carlo, 2023.
• K. Karoni, B. Leimkuhler and G. Stoltz. Friction-adaptive descent: A family of dynamics-based optimization methods, 2023. J. Comput. Dyn in press. 
• M. Chak, T. Lelièvre, G. Stoltz and U. Vaes.Optimal importance sampling for overdamped Langevin dynamics, 2023.
• Y. Conjungo Taumhas, G. Dusson, V. Ehrlacher, T. Lelièvre and F. Madiot. Reduced basis method for non-symmetric eigenvalue problems: application to the multigroup neutron diffusion equations, 2023.
• T. Lelièvre, R. Santet and G. Stoltz. Unbiasing Hamiltonian Monte Carlo algorithms for a general Hamiltonian function, 2023.
• D. Le Peutrec, T. Lelièvre and B. Nectoux. Eyring-Kramers exit rates for the overdamped Langevin dynamics: the case with saddle points on the boundary, 2023.
• T. Lelièvre, M. Ramil and J. Reygner. Estimation of statistics of transitions and Hill relation for Langevin dynamics, à paraître dans Annales de l’Institut Henri Poincaré, 2023.
• H. Al Daas, G. Ballard, L. Grigori, S. Kumar, K. Rouse. Communication Lower Bounds and Optimal Algorithms for Multiple Tensor-Times-Matrix Computation, SIAM Journal on Matrix Analysis and Applications in press, 2023.
• E. Cancès, F.M. Faulstich, A. Kirsch, E. Letournel and A. Levitt. Some mathematical insights on Density Matrix Embedding Theory, 2023.
• E. Cancès, G. Kemlin and A. Levitt. A priori error analysis of linear and nonlinear periodic Schrödinger equations with analytic potentials, 2023.
• E. Cancès, M. Hassan and L. Vidal. Modified-operator method for the calculation of band diagrams of crystalline materials, 2023. Math. Comp., in press.
• T. Plé, L. Lagardère, J.-P. Piquemal. Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties and long-range effects, Preprint Chem. Sci., Advance Article, 2023. Royal Society of Chemistry link
• M.-S. Dupuy, A. Levitt, Finite-size effects in response functions of molecular systems, SMAI Journal of Computational Mathematics, in press, 2022.
• J. Demmel, L. Grigori,  A. Rusciano. An improved analysis and unified perspective on deterministic and randomized low rank matrix approximations, SIAM Journal on Matrix Analysis and Applications, in press, 2022.
• O. Balabanov, L. Grigori. Randomized Gram-Schmidt process with application to GMRES, SIAM Journal on Scientific Computing Vol. 44, No. 3, pp. 1450-1474, in press, 2022.
• D. Frenkiel, L. Grigori and M. Beaupère. Higher-order QR with tournament pivoting for tensor compression, SIAM Journal on Matrix Analysis and Applications, in press, 2022.
• M. S. Dupuy, K. Thicke.Dissociation limit of the H2 molecule in the particle-hole random phase approximation, 2022.
• P. Monmarché. An entropic approach for Hamiltonian Monte Carlo: the idealized case, 2022.
• S. Boldo, F. Clément, V. Martin, M. Mayero, H. Mouhcine. Lebesgue Induction and Tonelli’s Theorem in Coq, 2022.
• H. Al Daas, G. Ballard, L. Grigori, S. Kumar, K. Rouse. Tight Memory-Independent Parallel Matrix Multiplication Communication Lower Bounds, 2022.
• O. Balabanov and L. Grigori. Randomized block Gram-Schmidt process for solution of linear systems and eigenvalue problems, 2022.
• W. Sennane, J.-P. Piquemal, M.J. Rančić. Calculating the ground state energy of benzene under spatial deformations with noisy quantum computing, 2022.
• J. Dabaghi, Y. Maday, A. Zoia. A hybrid parareal Monte Carlo algorithm for parabolic problems, 2021. Journal of Computational and Applied Mathematics Vo. 420, in press (publication 2023/03/01). Science Direct link
• E. Polack, Y. Maday, A. Savin. FLEIM: A stable, accurate and robust extrapolation method at infinity for computing the ground state of electronic Hamiltonians, 2021.
• M-S. Dupuy, A. Levitt. Finite-size effects in response functions of molecular systems , 2021.
• Y. Maday, C. Marcati. Analyticity and hp discontinuous Galerkin approximation of nonlinear Schr\\” odinger eigenproblems , 2021.
• Y. Maday, C. Marcati. Weighted analyticity of Hartree-Fock eigenfunctions, 2021.
• A. F. De Guerny.  The influence of periodic edge conditions for the simulation of some quantities of interest for separative chemistry, thesis defended in April 2021. 
• M. Blel, V. Ehrlacher, T. Lelièvre.  Influence of sampling on the convergence rates of greedy algorithms for parameter-dependent random variables, 2021. 
• A. Durmus, A. Enfroy, É. Moulines, G. Stoltz.  Uniform minorization condition and convergence bounds for discretizations of kinetic Langevin dynamics, 2021. 
• I. Sekkat, G. Stoltz. Removing the mini-batching error in Bayesian inference using Adaptive Langevin dynamics, 2021. 
• H. Vroylandt, L. Goudenège, P. Monmarché, F. Pietrucci et B. Rotenberg. Likelihood-based parametric estimator for memory kernels in molecular dynamics, 2021.
• V. Ehrlacher, M. Fuente-Ruiz, D. Lombardi. CP-TT: using TT-SVD to greedily construct a Canonical Polyadic tensor approximation, 2021.
• M. Beaupère, L. Grigori. Communication avoiding low rank approximation based on QR with tournament pivoting, 2021.
• L. Grigori, S. Kumar. Parallel Tensor Train through Hierarchical Decomposition, 2021.
• D. Loco, J.-P. Piquemal, Polarizable Multiscale Dynamics for probing solvent and complex environments, Photochemistry, Vol. 50, pp. 382–398, in press (publication 2022/12/09). RSC link