Tutorial of CSDU module "Surface Analysis with CSD-Particle"



August 31, 2023

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  • In this video of the CSDU module “Surface Analysis with CSD-Particle”, we will explore in detail one of the tools from the CSD-Particle suite of the CSD Software: Surface Analysis. Surface Analysis uses computational models and algorithms, alongside data from the Cambridge Structural Database (CSD) to provide both qualitative and quantitative descriptions of topology and surface chemistry of a particle. In this tutorial, we will see a step-by-step demonstration of how to calculate and visualize particle surface properties including topology and atomic properties, and how to combine this with Full Interaction Maps to assess surface chemistry. -00:16 Morphology prediction and selection of surfaces for analysis -00:44 Setting up the Surface Analysis from CCDC’s Mercury interface -01:03 Exploring the topology and surface chemistry in the Results section -01:48 Options for visualizing the surface topology -02:58 Displaying atom properties to explore the surface chemistry: hydrogen bond donors and acceptors, unsatisfied hydrogen bond donors, and aromatic bonds -05:00 Displaying the Gasteiger charge on the surface -05:36 Customising the display area: grid size and extended versus periodic view, and previewing the slab -07:38 Calculating the Full Interaction Maps on Surface -08:26 Understanding Full Interaction Maps on Surface: reading the probability levels and assessing surface chemistry After watching this video, continue your CSDU module with the next video linked in the playlist.

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