| The nuts and bolts of core-hole constrained ab initio simulation for K-shell x-ray photoemission and absorption spectra BP Klein, SJ Hall, RJ Maurer Journal of Physics: Condensed Matter 33 (15), 154005, 2021 | 38 | 2021 |
| Molecule–Metal Bond of Alternant versus Nonalternant Aromatic Systems on Coinage Metal Surfaces: Naphthalene versus Azulene on Ag (111) and Cu (111) BP Klein, JM Morbec, M Franke, KK Greulich, M Sachs, S Parhizkar, ... The Journal of Physical Chemistry C 123 (48), 29219-29230, 2019 | 30 | 2019 |
| Enhanced Bonding of Pentagon–Heptagon Defects in Graphene to Metal Surfaces: Insights from the Adsorption of Azulene and Naphthalene to Pt (111) BP Klein, SE Harman, L Ruppenthal, GM Ruehl, SJ Hall, SJ Carey, ... Chemistry of Materials 32 (3), 1041-1053, 2020 | 29 | 2020 |
| Topological Stone–Wales Defects Enhance Bonding and Electronic Coupling at the Graphene/Metal Interface BP Klein, A Ihle, SR Kachel, L Ruppenthal, SJ Hall, L Sattler, SM Weber, ... ACS nano 16 (8), 11979-11987, 2022 | 27 | 2022 |
| Topology Effects in Molecular Organic Electronic Materials: Pyrene and Azupyrene BP Klein, L Ruppenthal, SJ Hall, LE Sattler, SM Weber, J Herritsch, ... ChemPhysChem 22 (11), 1065-1073, 2021 | 18 | 2021 |
| Coexistence of carbonyl and ether groups on oxygen-terminated (110)-oriented diamond surfaces S Chaudhuri, SJ Hall, BP Klein, M Walker, AJ Logsdail, JV Macpherson, ... Communications Materials 3 (1), 6, 2022 | 17 | 2022 |
| Self-interaction error induces spurious charge transfer artefacts in core-level simulations of x-ray photoemission and absorption spectroscopy of metal-organic interfaces SJ Hall, BP Klein, RJ Maurer arXiv preprint arXiv:2112.00876, 2021 | 5 | 2021 |
| Characterizing Molecule–Metal Surface Chemistry with Ab Initio Simulation of X-ray Absorption and Photoemission Spectra SJ Hall, BP Klein, RJ Maurer The Journal of Physical Chemistry C 127 (4), 1870-1880, 2023 | 4 | 2023 |
| Computational prediction of core-level spectroscopy of metal-organic interfaces to reveal chemical interactions, bonding and behaviours SJ Hall University of Warwick, 2022 | 1 | 2022 |
| ARCHER2-eCSE04-3: Relativistic all-electron orbital-constrained Density Functional Theory to simulate x-ray photoemission and absorption spectroscopy SJ Hall, DB Morgan, RJ Maurer | | 2023 |
| Combined computational and spectroscopic structural characterization of oxygen-terminated diamond (110) surfaces S Chaudhuri, S Hall, B Klein, M Walker, A Logsdail, J MacPherson, ... APS March Meeting Abstracts 2022, M66. 008, 2022 | | 2022 |
Reinhard J. MaurerProfessor, Department of Chemistry & Department of Physics, University of WarwickVerified email at warwick.ac.uk