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- W4255388641 abstract "This work describes a general energy functional formulation of a polarizable embedding QM/MM scheme, as well as an implementation where a real-space Grid-based Projector Augmented Wave (GPAW) DFT method is coupled with a potential function for H<sub>2</sub>O based on a Single Center Multipole Expansion (SCME) of the electrostatics, including anisotropic dipole and quadrupole polarizability." @default.
- W4255388641 created "2022-05-12" @default.
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- W4255388641 date "2019-08-06" @default.
- W4255388641 modified "2023-10-01" @default.
- W4255388641 title "Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer" @default.
- W4255388641 doi "https://doi.org/10.26434/chemrxiv.9206417" @default.
- W4255388641 hasPublicationYear "2019" @default.
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