Details on charge calculations and the developed force field

Name: Details on charge calculations and the developed force field
Published: 2025-01-29T13:06:00+00:00
License: https://creativecommons.org/licenses/by-nc/4.0/
Keywords: force field, hBN, 2D materials, water, molecular dynamics

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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

Details on charge calculations and the developed force field

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