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Electrostatic embedding QM/MM

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Theoretical and Computational Chemistry

Assessment of free energies from electrostatic embedding density functional tight binding-based/molecular mechanics in periodic boundary conditions

Simone Bonfrate, Woojin Park, Dulce Trejo-Zamora, Nicolas Ferré, Cheol Ho Choi, Miquel Huix-Rotllant

Version 1 posted 07 October 2024

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