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88 Publications


2019 | Journal Article | LibreCat-ID: 13429 | OA
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
LibreCat | DOI | Download (ext.)
 

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: 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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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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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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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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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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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
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2017 | Journal Article | LibreCat-ID: 13424
Aldahhak, H., Paszkiewicz, M., Allegretti, F., Duncan, D. A., Tebi, S., Deimel, P. S., Casado Aguilar, P., Zhang, Y.-Q., Papageorgiou, A. C., Koch, R., Barth, J. V., Schmidt, W. G., Müllegger, S., Schöfberger, W., Klappenberger, F., Rauls, E., & Gerstmann, U. (2017). X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. The Journal of Physical Chemistry C, 121, 2192–2200. https://doi.org/10.1021/acs.jpcc.6b09935
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2017 | Journal Article | LibreCat-ID: 13423
Tebi, S., Paszkiewicz, M., Aldahhak, H., Allegretti, F., Gonglach, S., Haas, M., Waser, M., Deimel, P. S., Aguilar, P. C., Zhang, Y.-Q., Papageorgiou, A. C., Duncan, D. A., Barth, J. V., Schmidt, W. G., Koch, R., Gerstmann, U., Rauls, E., Klappenberger, F., Schöfberger, W., & 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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2017 | Journal Article | LibreCat-ID: 13425
Rohrmüller, M., Schmidt, W. G., & Gerstmann, U. (2017). Electron paramagnetic resonance calculations for hydrogenated Si surfaces. Physical Review B, 95(12). https://doi.org/10.1103/physrevb.95.125310
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2017 | Journal Article | LibreCat-ID: 13419
Frigge, T., Hafke, B., Witte, T., Krenzer, B., Streubühr, C., Samad Syed, A., Mikšić Trontl, V., Avigo, I., Zhou, P., Ligges, M., von der Linde, D., Bovensiepen, U., Horn-von Hoegen, M., Wippermann, S., Lücke, A., Sanna, S., Gerstmann, U., & 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: 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
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2017 | Journal Article | LibreCat-ID: 13803
Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A., de Gironcoli, S., Delugas, P., DiStasio, R. A., Ferretti, A., Floris, A., Fratesi, G., … Baroni, S. (2017). Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter, 29(46), Article 465901. https://doi.org/10.1088/1361-648x/aa8f79
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2016 | Journal Article | LibreCat-ID: 10024 | OA
Riefer, A., Friedrich, M., Sanna, S., Gerstmann, U., Schindlmayr, A., & Schmidt, W. G. (2016). LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. Physical Review B, 93(7), Article 075205. https://doi.org/10.1103/PhysRevB.93.075205
LibreCat | Files available | DOI | WoS
 

2016 | Journal Article | LibreCat-ID: 13476
Vollmers, N. J., Müller, P., Hoffmann, A., Herres-Pawlis, S., Rohrmüller, M., Schmidt, W. G., Gerstmann, U., & Bauer, M. (2016). Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State. Inorganic Chemistry, 55, 11694–11706. https://doi.org/10.1021/acs.inorgchem.6b01704
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2016 | Journal Article | LibreCat-ID: 13477
Witte, M., Grimm-Lebsanft, B., Goos, A., Binder, S., Rübhausen, M., Bernard, M., Neuba, A., Gorelsky, S., Gerstmann, U., Henkel, G., Schmidt, W. G., & Herres-Pawlis, S. (2016). Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2. Journal of Computational Chemistry, 37(23–24), 2181–2192. https://doi.org/10.1002/jcc.24439
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13479
Lücke, A., Ortmann, F., Panhans, M., Sanna, S., Rauls, E., Gerstmann, U., & Schmidt, W. G. (2016). Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles. The Journal of Physical Chemistry B, 120, 5572–5580. https://doi.org/10.1021/acs.jpcb.6b03598
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