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Details on charge calculations and the developed force field

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posted on 2025-01-29, 13:06 authored by Sagar Ghorai, Dhondi Pradeep, Ananth Govind Rajan
Tar file containing LAMMPS input/output files for implementing the force field for functionalized hBN and cp2k input/output files for partial charge calculations

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    Journal of Chemical Physics

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