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How to make continuum solvation incredibly fast in a few simple steps: A practical guide to the domain decomposition paradigm for the conductor‐like screening model

B. Stamm, L. Lagardère, G. Scalmani, P. Gatto, E. Cancès, J. Piquemal, Y. Maday, B. Mennucci, and F. Lipparini. International Journal of Quantum Chemistry, (Jan 5, 2019)
DOI: 10.1002/qua.25669

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Louis Gagnon University of Stuttgart

Jean-Louis Hoslauer University of Stuttgart

Other publications of authors with the same name

Polarizable molecular dynamics in a polarizable continuum solventF. Lipparini, L. Lagardère, C. Raynaud, B. Stamm, E. Cancès, B. Mennucci, M. Schnieders, P. Ren, Y. Maday, and J. Piquemal. Journal of Chemical Theory and Computation, 11 (2): 623-634 (2015)Quantum calculations in solution for large to very large molecules: A new linear scaling QM/continuum approachF. Lipparini, L. Lagardère, G. Scalmani, B. Stamm, E. Cancès, Y. Maday, J. Piquemal, M. Frisch, and B. Mennucci. Journal of Physical Chemistry Letters, 5 (6): 953-958 (2014)Achieving linear scaling in computational cost for a fully polarizable MM/continuum embeddingS. Caprasecca, S. Jurinovich, L. Lagardère, B. Stamm, and F. Lipparini. Journal of Chemical Theory and Computation, 11 (2): 694-704 (2015)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, D. Bell, J. Rackers, J. Ponder, P. Ren, and J. Piquemal. Journal of Computational Chemistry, 37 (5): 494-506 (2016)Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategyF. Lipparini, G. Scalmani, L. Lagardère, B. Stamm, E. Cancès, Y. Maday, J. Piquemal, M. Frisch, and B. Mennucci. Journal of Chemical Physics, (2014)Raising the Performance of the Tinker-HP Molecular Modeling Package on Intel's HPC Architectures: a Living Review Article v1.0.L. Jolly, A. Duran, L. Lagardère, J. Ponder, P. Ren, and J. Piquemal. CoRR, (2019)Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs.M. Harger, D. Li, Z. Wang, K. Dalby, L. Lagardère, J. Piquemal, J. Ponder, and P. Ren. Journal of Computational Chemistry, 38 (23): 2047-2055 (2017)A coherent derivation of the Ewald summation for arbitrary orders of multipoles: The self-termsB. Stamm, L. Lagardère, É. Polack, Y. Maday, and J. Piquemal. The Journal of Chemical Physics, (Sep 28, 2018)Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Toward Massively Parallel Computations Using Smooth Particle Mesh EwaldL. Lagardère, F. Lipparini, E. Polack, B. Stamm, E. Cancès, M. Schnieders, P. Ren, Y. Maday, and J. Piquemal. Journal of Chemical Theory and Computation, 11 (6): 2589-2599 (2015)LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields.E. Kratz, A. Walker, L. Lagardère, F. Lipparini, J. Piquemal, and G. Cisneros. Journal of Computational Chemistry, 37 (11): 1019-1029 (2016)

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Disambiguation of "Lagardère, Louis"

Please choose a person to relate this publication to

Louis Gagnon University of Stuttgart

Jean-Louis Hoslauer University of Stuttgart

Other publications of authors with the same name

Disambiguation