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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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Categories
Physical sciences
Keywords
force field
hBN
2D materials
water
molecular dynamics
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CC BY-NC 4.0
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