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Journal Articles AIP Conference Proceedings Year : 2009

Progress Towards Accurate Molecular Modeling of Metal Complexes Using Polarizable Force Fields

Abstract

We present refinements of the SIBFA (Sum of Interaction Between Fragments ab initio) and GEM (Gaussian electrostatic Model) polarizable molecular mechanics procedure to represent the intermolecular interaction energies of metal cations. Improved forces fields for closed‐shell, open‐shell and heavy metals are discussed. Some perspectives towards a multiscale SIBFA‐GEM approach using density fitting techniques are presented.
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hal-02126821 , version 1 (12-05-2019)

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R. Chaudret, S. Ulmer, M.-C. van Severen, N. Gresh, O. Parisel, et al.. Progress Towards Accurate Molecular Modeling of Metal Complexes Using Polarizable Force Fields. AIP Conference Proceedings, 2009, 1102, pp.185-192. ⟨10.1063/1.3108373⟩. ⟨hal-02126821⟩
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