Publications

Samuel J. Hall, Benedikt P. Klein, Reinhard J. Maurer (2023). Characterizing Molecule–Metal Surface Chemistry with Ab Initio Simulation of X-ray Absorption and Photoemission Spectra. J. Phys. Chem. C.

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Benedikt P. Klein, Alexander Ihle, Stefan R. Kachel, Lukas Ruppenthal, Samuel J. Hall, Lars Sattler, Sebastian M. Weber, Jan Herritsch, Andrea Jaegermann, Daniel Ebeling, Reinhard J. Maurer, Gerhard Hilt, Ralf Tonner-Zech, André Schirmeisen, J. Michael Gottfried (2022). Topological Stone–Wales Defects Enhance Bonding and Electronic Coupling at the Graphene/Metal Interface. ACS Nano.

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Rosa Arrigo, Loren Ban, Thorsten Bartels-Rausch, Philip R. Davies, Samuel Eyley, Wendy Flavell, Giulia Galli, Shaoliang Guan, Samuel J. Hall, Georg Held, Juhan Kahk, Roxy Lee, Robert Lindsay, Johannes Lischner, Kevin Lovelock, Anders Nilsson, David Payne, Olivier Renault, Alexander Shard, Sefik Suzer (2022). Future Directions: General Discussion. Faraday Discuss..

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Samuel J. Hall (2022). Computational prediction of core-level spectroscopy of metal-organic interfaces to reveal chemical interactions, bonding and behaviours.

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Shayantan Chaudhuri, Samuel J. Hall, Benedikt P. Klein, Marc Walker, Andrew J. Logsdail, Julie V. Macpherson, Reinhard J. Maurer (2022). Coexistence of Carbonyl and Ether Groups on Oxygen-Terminated (110)-Oriented Diamond Surfaces. Commun. Mater..

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Samuel J. Hall, Benedikt P. Klein, Reinhard J. Maurer (2021). Self-Interaction Error Induces Spurious Charge Transfer Artefacts in Core-Level Simulations of X-ray Photoemission and Absorption Spectroscopy of Metal-Organic Interfaces. arXiv.

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Benedikt P. Klein, Lukas Ruppenthal, Samuel J. Hall, Lars E. Sattler, Sebastian M. Weber, Jan Herritsch, Andrea Jaegermann, Reinhard J. Maurer, Gerhard Hilt, J. Michael Gottfried (2021). Topology Effects in Molecular Organic Electronic Materials: Pyrene and Azupyrene. ChemPhysChem.

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Benedikt P. Klein, Samuel J. Hall, Reinhard J. Maurer (2021). The Nuts and Bolts of Core-Hole Constrained Ab-Initio Simulation for K-Shell X-ray Photoemission and Adsorption Spectra. J. Phys.: Condens. Matter.

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Benedikt P. Klein, S Elizabeth Harman, Lukas Ruppenthal, Griffin M. Ruehl, Samuel J. Hall, Spencer J. Carey, Jan Herritsch, Martin Schmid, Reinhard J. Maurer, Ralf Tonner, Charles T. Campbell, J. Michael Gottfried (2020). Enhanced Bonding of Pentagon–Heptagon Defects in Graphene to Metal Surfaces: Insights From the Adsorption of Azulene and Naphthalene to Pt(111). Chem. Mater..

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Benedikt P. Klein, Juliana M. Morbec, Markus Franke, Katharina K Greulich, Malte Sachs, Shayan Parhizkar, François C. Bocquet, Martin Schmid, Samuel J. Hall, Reinhard J. Maurer, Bernd Meyer, Ralf Tonner, Christian Kumpf, Peter Kratzer, J. Michael Gottfried (2019). The Molecule-Metal Bond of Alternant versus Nonalternant Aromatic Systems on Coinage Metal Surfaces: Naphthalene versus Azulene on Ag(111) and Cu(111) . J. Phys. Chem. C.

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