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79 Publications
2020 | Journal Article | LibreCat-ID: 17070
Navickas, M., Giriūnas, L., Kalendra, V., Biktagirov, T., Gerstmann, U., Schmidt, W. G., Mączka, M., Pöppl, A., Banys, J., & Šimėnas, M. (2020). Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework. Physical Chemistry Chemical Physics, 22, 8513–8521. https://doi.org/10.1039/d0cp01612h
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| DOI
2020 | Journal Article | LibreCat-ID: 29745
Biktagirov, T., & Gerstmann, U. (2020). Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids. Physical Review Research, 2(2), Article 023071. https://doi.org/10.1103/physrevresearch.2.023071
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| DOI
2020 | Journal Article | LibreCat-ID: 20682
Bocchini, A., Eigner, C., Silberhorn, C., Schmidt, W. G., & Gerstmann, U. (2020). Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. Phys. Rev. Materials, 4, 124402. https://doi.org/10.1103/PhysRevMaterials.4.124402
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2019 | Journal Article | LibreCat-ID: 13294
Cho, F. H., Peng, Z., Biktagirov, T., Gerstmann, U., & Takahashi, S. (2019). Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation. The Journal of Chemical Physics, 150(13), 134702. https://doi.org/10.1063/1.5085351
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| DOI
2019 | Journal Article | LibreCat-ID: 13295
von Bardeleben, H. J., Zhou, S., Gerstmann, U., Skachkov, D., Lambrecht, W. R. L., Ho, Q. D., & Deák, P. (2019). Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study. APL Materials, 7. https://doi.org/10.1063/1.5053158
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 29746
Nicholson, C. W., Puppin, M., Lücke, A., Gerstmann, U., Krenz, M., Schmidt, W. G., Rettig, L., Ernstorfer, R., & Wolf, M. (2019). Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy. Physical Review B, 99(15), Article 155107. https://doi.org/10.1103/physrevb.99.155107
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 13365 | 
Neufeld, S., Bocchini, A., Gerstmann, U., Schindlmayr, A., & Schmidt, W. G. (2019). Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. Journal of Physics: Materials, 2, 045003. https://doi.org/10.1088/2515-7639/ab29ba
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2019 | Journal Article | LibreCat-ID: 13429 |
Bocchini, A., Neufeld, S., Gerstmann, U., & Schmidt, W. G. (2019). Oxygen and potassium vacancies in KTP calculated from first principles. Journal of Physics: Condensed Matter, 31, 385401. https://doi.org/10.1088/1361-648x/ab295c
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2018 | Journal Article | LibreCat-ID: 13291
Zargaleh, S. A., von Bardeleben, H. J., Cantin, J. L., Gerstmann, U., Hameau, S., Ebl\’e, B., & Gao, W. (2018). Electron Paramagnetic Resonance Tagged High-Resolution Excitation Spectroscopy of NV-Centers in 4H-SiC. Phys. Rev. B, 98(21), 214113. https://doi.org/10.1103/PhysRevB.98.214113
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2018 | Journal Article | LibreCat-ID: 13409
Biktagirov, T., Schmidt, W. G., & Gerstmann, U. (2018). Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy. Physical Review B, 97(11). https://doi.org/10.1103/physrevb.97.115135
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| DOI
2018 | Journal Article | LibreCat-ID: 10016
Paszkiewicz, M., Biktagirov, T., Aldahhak, H., Allegretti, F., Rauls, E., Schöfberger, W., … Klappenberger, F. (2018). Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis. The Journal of Physical Chemistry Letters, 6412–6420. https://doi.org/10.1021/acs.jpclett.8b02525
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| DOI
2018 | Journal Article | LibreCat-ID: 10019
Aldahhak, H., Paszkiewicz, M., Rauls, E., Allegretti, F., Tebi, S., Papageorgiou, A. C., … Gerstmann, U. (2018). Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111). Chemistry - A European Journal, 6787–6797. https://doi.org/10.1002/chem.201705921
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| DOI
2018 | Journal Article | LibreCat-ID: 13405
Müller, P., Karhan, K., Krack, M., Gerstmann, U., Schmidt, W. G., Bauer, M., & Kühne, T. D. (2018). Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry, 712–716. https://doi.org/10.1002/jcc.25641
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2018 | Journal Article | LibreCat-ID: 13403
Biktagirov, T., Schmidt, W. G., Gerstmann, U., Yavkin, B., Orlinskii, S., Baranov, P., Dyakonov, V., & Soltamov, V. (2018). Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC. Physical Review B, 98(19). https://doi.org/10.1103/physrevb.98.195204
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| DOI
2018 | Journal Article | LibreCat-ID: 13404
Braun, C., Gerstmann, U., & Schmidt, W. G. (2018). Spin pairing versus spin chains at Si(553)-Au surfaces. Physical Review B, 98(12). https://doi.org/10.1103/physrevb.98.121402
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2017 | Journal Article | LibreCat-ID: 13290
Bouldi, N., Vollmers, N. J., Delpy-Laplanche, C. G., Joly, Y., Juhin, A., Sainctavit, P., … Gerstmann, U. (2017). X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra. Physical Review B, 96(8), 085123. https://doi.org/10.1103/physrevb.96.085123
LibreCat
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2017 | Journal Article | LibreCat-ID: 13417
Lücke, A., Gerstmann, U., Kühne, T. D., & Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry, 2276–2282. https://doi.org/10.1002/jcc.24878
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13419
Frigge, T., Hafke, B., Witte, T., Krenzer, B., Streubühr, C., Samad Syed, A., … Schmidt, W. G. (2017). Optically excited structural transition in atomic wires on surfaces at the quantum limit. Nature, 544, 207–211. https://doi.org/10.1038/nature21432
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2017 | Journal Article | LibreCat-ID: 13422
Witte, M., Rohrmüller, M., Gerstmann, U., Henkel, G., Schmidt, W. G., & Herres-Pawlis, S. (2017). [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. Journal of Computational Chemistry, 1752–1761. https://doi.org/10.1002/jcc.24798
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2017 | Journal Article | LibreCat-ID: 13423
Tebi, S., Paszkiewicz, M., Aldahhak, H., Allegretti, F., Gonglach, S., Haas, M., … Müllegger, S. (2017). On-Surface Site-Selective Cyclization of Corrole Radicals. ACS Nano, 3383–3391. https://doi.org/10.1021/acsnano.7b00766
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