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Number of items: 6.
2023
Hall, Samuel J., Klein, Benedikt P. and Maurer, Reinhard J. (2023) Characterizing moleculeโmetal surface chemistry with ab initio simulation of Xโray absorption and photoemission spectra. The Journal of Physical Chemistry C, 127 (4). pp. 1870-1880. doi:10.1021/acs.jpcc.2c06996 ISSN 1932-7455.
2022
Klein, Benedikt P., Ihle, Alexander, Kachel, Stefan R., Ruppenthal, Lukas, Hall, Samuel J., Sattler, Lars, Weber, Sebastian M., Herritsch, Jan, Jaegermann, Andrea, Ebeling, Daniel, Maurer, Reinhard J., Hilt, Gerhard, Tonner-Zech, Ralf, Schirmeisen, Andrรฉ and Gottfried, J. Michael (2022) Topological StoneโWales defects enhance bonding and electronic coupling at the graphene/metal interface. ACS Nano, 16 (8). pp. 11979-11987. doi:10.1021/acsnano.2c01952 ISSN 1936-086X.
Chaudhuri, Shayantan, Hall, Samuel J., Klein, Benedikt P., Walker, Marc, Logsdail, Andrew J., Macpherson, Julie V. and Maurer, Reinhard J. (2022) Coexistence of carbonyl and ether groups on oxygen-terminated (110)-oriented diamond surfaces. Communications Materials, 3 (1). 6. doi:10.1038/s43246-022-00228-4 ISSN 2662-4443.
Hall, Samuel J. (2022) Computational prediction of core-level spectroscopy of metal-organic interfaces to reveal chemical interactions, bonding and behaviours. PhD thesis, University of Warwick.
2021
Klein, Benedikt P., Ruppenthal, Lukas, Hall, Samuel J., Sattler, Lars E., Weber, Sebastian M., Herritsch, Jan, Jaegermann, Andrea, Maurer, Reinhard J., Hilt, Gerhard and Gottfried, J. Michael (2021) Topology effects in molecular organic electronic materials : pyrene and azupyrene. ChemPhysChem, 22 (11). pp. 1065-1073. doi:10.1002/cphc.202100222 ISSN 1439-4235.
Klein, Benedikt P., Hall, Samuel J. and Maurer, Reinhard J. (2021) The nuts and bolts of core-hole constrained ab initio simulation for K-shell x-ray photoemission and absorption spectra. Journal of Physics: Condensed Matter, 33 (15). 154005. doi:10.1088/1361-648x/abdf00 ISSN 1361-648X.
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