activity
20162026
most citedToward improved property prediction of 2D materials using many-body quantum Monte Carlo methods

9 citations · 36 across the 14 of their papers we have counts for

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Showing 2022Show all

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physics.chem-ph2022

The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations

Amanda Dumi, Shiv Upadhyay, Leonardo Bernasconi +3

In this work density functional theory (DFT) and diffusion Monte Carlo (DMC) methods are used to calculate the binding energy of a H atom chemisorbed on the graphene surface. The P…