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Vittorio Bariosco

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A Fully ab Initio Kinetic Monte Carlo Approach for Modeling Adsorption and Diffusion in Interstellar Icy Grain Mantles: The Case of H2S

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By Stefano Pantaleone, Cecilia Ceccarelli, Piero Ugliengo, Vittorio Bariosco
| ACS Publications
3.1. Ab Initio Results Following the application of the selection criteria outlined in Section 2.2 and the exclusion of nodes disconnected from the network (see SI Section 1), the final number of nodes and edges is 133 and 370 respectively. Figure 3 presents the complete grid, with nodes and edges colored according to their BE(0) and Δ Ediff values, respectively. Figure 3 Figure 3. Final grid used for the kMC simulations, consisting of 133 nodes and 370 edges.
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