| A QM/MM approach using the AMOEBA polarizable embedding: from ground state energies to electronic excitations D Loco, É Polack, S Caprasecca, L Lagardère, F Lipparini, JP Piquemal, ... Journal of chemical theory and computation 12 (8), 3654-3661, 2016 | 192 | 2016 |
| Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: II. Toward massively parallel computations using smooth particle mesh Ewald L Lagardere, F Lipparini, É Polack, B Stamm, E Cancès, M Schnieders, ... Journal of chemical theory and computation 11 (6), 2589-2599, 2015 | 59 | 2015 |
| An integral equation approach to calculate electrostatic interactions in many-body dielectric systems EB Lindgren, AJ Stace, E Polack, Y Maday, B Stamm, E Besley Journal of Computational Physics 371, 712-731, 2018 | 46 | 2018 |
| Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short‐range penetration correction up to quadrupoles C Narth, L Lagardère, É Polack, N Gresh, Q Wang, DR Bell, JA Rackers, ... Journal of computational chemistry 37 (5), 494-506, 2016 | 37 | 2016 |
| Grassmann extrapolation of density matrices for Born–Oppenheimer molecular dynamics E Polack, G Dusson, B Stamm, F Lipparini Journal of Chemical Theory and Computation 17 (11), 6965-6973, 2021 | 23 | 2021 |
| An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries É Polack, A Mikhalev, G Dusson, B Stamm, F Lipparini Molecular Physics 118 (19-20), e1779834, 2020 | 14 | 2020 |
| A coherent derivation of the Ewald summation for arbitrary orders of multipoles: The self-terms B Stamm, L Lagardère, É Polack, Y Maday, JP Piquemal The Journal of Chemical Physics 149 (12), 2018 | 13 | 2018 |
| A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born–Oppenheimer Molecular Dynamics F Pes, É Polack, P Mazzeo, G Dusson, B Stamm, F Lipparini The Journal of Physical Chemistry Letters 14 (43), 9720-9726, 2023 | 5 | 2023 |
| Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Towards Massively Parallel Computations using Smooth Particle Mesh Ewald L Lagardère, F Lipparini, É Polack, B Stamm, É Cancès, M Schnieders, ... Journal of chemical theory and computation 10 (4), 1638, 2014 | 4 | 2014 |
| FLEIM: A stable, accurate and robust extrapolation method at infinity for computing the ground state of electronic Hamiltonians É Polack, Y Maday, A Savin DENSITY FUNCTIONALS FOR MANY-PARTICLE SYSTEMS: Mathematical Theory and …, 2023 | | 2023 |
| Development of efficient multiscale methods and extrapolation techniques for multiphysics molecular chemistry E Polack Sorbonne université, 2022 | | 2022 |
| Scalable polarizable molecular dynamics using Tinker-HP L Lagardere, F Lipparini, B Stamm, Y Maday, N Gresh, G Cisneros, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016 | | 2016 |