| C K-edge NEXAFS spectra of graphene with physical and chemical defects: a study based on density functional theory C Ehlert, WES Unger, P Saalfrank Physical Chemistry Chemical Physics 16 (27), 14083-14095, 2014 | 85 | 2014 |
| Synchrotron-radiation XPS analysis of ultra-thin silane films: Specifying the organic silicon PM Dietrich, S Glamsch, C Ehlert, A Lippitz, N Kulak, WES Unger Applied surface science 363, 406-411, 2016 | 80 | 2016 |
| Quantification of silane molecules on oxidized silicon: are there options for a traceable and absolute determination? PM Dietrich, C Streeck, S Glamsch, C Ehlert, A Lippitz, A Nutsch, N Kulak, ... Analytical chemistry 87 (19), 10117-10124, 2015 | 75 | 2015 |
| Following excited-state chemical shifts in molecular ultrafast x-ray photoelectron spectroscopy D Mayer, F Lever, D Picconi, J Metje, S Alisauskas, F Calegari, S Düsterer, ... Nature communications 13 (1), 198, 2022 | 41 | 2022 |
| Dioxygen activation and pyrrole α‐cleavage with calix [4] pyrrolato aluminates: enzyme model by structural constraint LM Sigmund, C Ehlert, M Enders, J Graf, G Gryn'ova, L Greb Angewandte Chemie International Edition 60 (28), 15632-15640, 2021 | 31 | 2021 |
| An efficient first principles method for molecular pump-probe NEXAFS spectra: Application to thymine and azobenzene C Ehlert, M Gühr, P Saalfrank The Journal of Chemical Physics 149 (14), 2018 | 28 | 2018 |
| PSIXAS: A Psi4 plugin for efficient simulations of X‐ray absorption spectra based on the transition‐potential and Δ‐Kohn–Sham method C Ehlert, T Klamroth Journal of Computational Chemistry 41 (19), 1781-1789, 2020 | 27 | 2020 |
| Systematic Investigation into the Matsuda–Heck Reaction of α-Methylene Lactones: How Conformational Constraints Direct the β-H-Elimination Step B Schmidt, F Wolf, C Ehlert The Journal of Organic Chemistry 81 (22), 11235-11249, 2016 | 27 | 2016 |
| Sensing and sensitivity: Computational chemistry of graphene‐based sensors A Piras, C Ehlert, G Gryn'ova Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (5), e1526, 2021 | 25 | 2021 |
| A detailed assignment of NEXAFS resonances of imidazolium based ionic liquids C Ehlert, M Holzweber, A Lippitz, WES Unger, P Saalfrank Physical Chemistry Chemical Physics 18 (12), 8654-8661, 2016 | 21 | 2016 |
| Control of oxidation and spin state in a single-molecule junction BW Heinrich, C Ehlert, N Hatter, L Braun, C Lotze, P Saalfrank, KJ Franke ACS nano 12 (4), 3172-3177, 2018 | 19 | 2018 |
| The quest for best suited references for configuration interaction singles calculations of core excited states C Ehlert, T Klamroth Journal of Computational Chemistry 38 (2), 116-126, 2017 | 15 | 2017 |
| Ultrafast dynamics of 2-thiouracil investigated by time-resolved Auger spectroscopy F Lever, D Mayer, D Picconi, J Metje, S Alisauskas, F Calegari, ... Journal of Physics B: Atomic, Molecular and Optical Physics 54 (1), 014002, 2020 | 13 | 2020 |
| Ab initio calculations for XPS chemical shifts of poly (vinyl-trifluoroacetate) using trimer models D Kröner, C Ehlert, P Saalfrank, A Holländer Surface science 605 (15-16), 1516-1524, 2011 | 12 | 2011 |
| Why ultrafast photoinduced co desorption dominates over oxidation on ru (0001) A Tetenoire, C Ehlert, JI Juaristi, P Saalfrank, M Alducin The Journal of Physical Chemistry Letters 13 (36), 8516-8521, 2022 | 10 | 2022 |
| Stereoinversion of tetrahedral p-block element hydrides LM Sigmund, C Ehlert, G Gryn’ova, L Greb The Journal of Chemical Physics 156 (19), 2022 | 8 | 2022 |
| T-FINDER: A highly sensitive, pan-HLA platform for functional T cell receptor and ligand discovery M Cetin, V Pinamonti, T Schmid, T Boschert, A Mellado Fuentes, K Kromer, ... Science Advances 10 (5), eadk3060, 2024 | 6 | 2024 |
| Iron doped gold cluster nanomagnets: ab initio determination of barriers for demagnetization C Ehlert, IP Hamilton Nanoscale Advances 1 (4), 1553-1559, 2019 | 6 | 2019 |
| A combined quantum chemical/molecular dynamics study of X-ray photoelectron spectra of polyvinyl alcohol using oligomer models C Ehlert, D Kroener, P Saalfrank Journal of Electron Spectroscopy and Related Phenomena 199, 38-45, 2015 | 6 | 2015 |
| CO2 on Graphene: Benchmarking Computational Approaches to Noncovalent Interactions C Ehlert, A Piras, G Gryn’ova ACS omega 8 (39), 35768-35778, 2023 | 5 | 2023 |
