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Probing aqueous ions with non-local Auger relaxation.
Gopakumar G, Muchová E, Unger I, Malerz S, Trinter F, Öhrwall G, Lipparini F, Mennucci B, Céolin D, Caleman C, Wilkinson I, Winter B, Slavíček P, Hergenhahn U, Björneholm O. Gopakumar G, et al. Among authors: lipparini f. Phys Chem Chem Phys. 2022 Apr 13;24(15):8661-8671. doi: 10.1039/d2cp00227b. Phys Chem Chem Phys. 2022. PMID: 35356960 Free PMC article.
Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald.
Lagardère L, Lipparini F, Polack É, Stamm B, Cancès É, Schnieders M, Ren P, Maday Y, Piquemal JP. Lagardère L, et al. Among authors: lipparini f. J Chem Theory Comput. 2014 Feb 28;10(4):1638-1651. doi: 10.1021/ct401096t. J Chem Theory Comput. 2014. PMID: 26512230 Free PMC article.
Polarizable molecular dynamics in a polarizable continuum solvent.
Lipparini F, Lagardère L, Raynaud C, Stamm B, Cancès E, Mennucci B, Schnieders M, Ren P, Maday Y, Piquemal JP. Lipparini F, et al. J Chem Theory Comput. 2015 Feb 10;11(2):623-34. doi: 10.1021/ct500998q. J Chem Theory Comput. 2015. PMID: 26516318 Free PMC article.
90 results