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

R. Chaudret; S. Ulmer; M.-C. van Severen; N. Gresh; O. Parisel; G. Cisneros; T. Darden; J.-P. Piquemal

doi:10.1063/1.3108373

Journal articles

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

R. Chaudret ¹ S. Ulmer ² M.-C. van Severen ² N. Gresh ³ O. Parisel ² G. Cisneros ⁴ T. Darden ⁵ J.-P. Piquemal ²

1 LCT - Laboratoire de chimie théorique

2 LCT - Laboratoire de chimie théorique

3 UPD5 - Université Paris Descartes - Paris 5

4 Wayne State University [Detroit]

5 NIEHS-NIH - National Institute of Environmental Health Sciences [Durham]

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.

Keywords : SIBFA Quantum chemistry polarizable force field

Document type :

Journal articles

Domain :

Chemical Sciences

Chemical Sciences / Theoretical and/or physical chemistry

Complete list of metadata

https://hal.archives-ouvertes.fr/hal-02126821
Contributor : Jean-Philip Piquemal Connect in order to contact the contributor
Submitted on : Sunday, May 12, 2019 - 10:53:38 PM
Last modification on : Thursday, March 31, 2022 - 8:20:04 AM

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

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

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