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Chemistry Computational Surface Science Group

Publications

No. of Publications: 70

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Thermodynamic Driving Forces for Substrate Atom Extraction by Adsorption of Strong Electron Acceptor Molecules

Thermodynamic Driving Forces for Substrate Atom Extraction by Adsorption of Strong Electron Acceptor Molecules

P. Ryan, P. J. Blowey, B. S. Sohail, L. A. Rochford, D. A. Duncan, T.-L. Lee, P. Starrs, G. Costantini, R. J. Maurer, J. Phys. Chem. C 126, 6082-6090 (2022)

"A quantitative structural investigation is reported, aimed at resolving the issue of whether substrate adatoms are incorporated into the monolayers formed by strong molecular electron acceptors deposited onto metallic electrodes. A combination of X-ray standing waves, STM, and DFT show that there is an energetic driving force for adatom incorporation into adsorbate structures of the strong acceptor F4TCNQ on Ag(100) but not for the weaker acceptor TCNQ."

Thu 31 Mar 2022, 12:57 | Tags: Density Functional Theory, metal surface, X ray standing waves, Scanning Tunneling Microscopy, dispersion interactions, many body dispersion, FHIaims, F4TCNQ, metal adatoms, TCNQ, electronic structure

Roadmap on Machine Learning in Electronic Structure

Roadmap on Machine Learning in Electronic Structure

Kulik et al., IOP Electronic Structure DOI: 10.1088/2516-1075/ac572f (2022)

"A perspective roadmap that covers the present role and future perspective of machine learning in materials property prediction, the construction of accurate force fields, the solution of the many-body problem, and big data challenges."

Tue 22 Feb 2022, 21:34 | Tags: Materials structure search, machine learning, Density Functional Theory, computational materials science, deep learning, electronic structure

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