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Quantum calculations in solution for large to very large molecules: A new linear scaling QM/continuum approach

F. 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)

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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)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)Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: I. Toward massively parallel direct space computationsF. Lipparini, L. Lagardère, B. Stamm, E. Cancès, M. Schnieders, P. Ren, Y. Maday, and J. Piquemal. Journal of Chemical Theory and Computation, 10 (4): 1638-1651 (2014)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 modelB. 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)QM/AMOEBA description of properties and dynamics of embedded moleculesM. Nottoli, M. Bondanza, P. Mazzeo, L. Cupellini, C. Curutchet, D. Loco, L. Lagardère, J. Piquemal, B. Mennucci, and F. Lipparini. WIREs Computational Molecular Science, (June 2023)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)

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Disambiguation of "Lagardère, Louis"

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Quantum calculations in solution for large to very large molecules: A new linear scaling QM/continuum approach

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

PUMA

Disambiguation of "Lagardère, Louis"

copydeleteadd this publication to your clipboardcommunity posthistory of this postURLDOIBibTeXEndNoteAPAChicagoDIN 1505HarvardMSOffice XML Quantum calculations in solution for large to very large molecules: A new linear scaling QM/continuum approach

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

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URL
DOI
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Quantum calculations in solution for large to very large molecules: A new linear scaling QM/continuum approach