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78 Publications
2019 | Journal Article | LibreCat-ID: 13365 | 
Potassium titanyl phosphate (KTP) quasiparticle energies and optical response
S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 2 (2019) 045003.
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S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 2 (2019) 045003.
2019 | Journal Article | LibreCat-ID: 13429 |
Oxygen and potassium vacancies in KTP calculated from first principles
A. Bocchini, S. Neufeld, U. Gerstmann, W.G. Schmidt, Journal of Physics: Condensed Matter 31 (2019) 385401.
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A. Bocchini, S. Neufeld, U. Gerstmann, W.G. Schmidt, Journal of Physics: Condensed Matter 31 (2019) 385401.
2018 | Journal Article | LibreCat-ID: 13291
Electron Paramagnetic Resonance Tagged High-Resolution Excitation Spectroscopy of NV-Centers in 4H-SiC
S.A. Zargaleh, H.J. von Bardeleben, J.L. Cantin, U. Gerstmann, S. Hameau, B. Ebl\’e, W. Gao, Phys. Rev. B 98 (2018) 214113.
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S.A. Zargaleh, H.J. von Bardeleben, J.L. Cantin, U. Gerstmann, S. Hameau, B. Ebl\’e, W. Gao, Phys. Rev. B 98 (2018) 214113.
2018 | Journal Article | LibreCat-ID: 13409
Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy
T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review B 97 (2018).
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T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review B 97 (2018).
2018 | Journal Article | LibreCat-ID: 10016
Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis
M. Paszkiewicz, T. Biktagirov, H. Aldahhak, F. Allegretti, E. Rauls, W. Schöfberger, W.G. Schmidt, J.V. Barth, U. Gerstmann, F. Klappenberger, The Journal of Physical Chemistry Letters (2018) 6412–6420.
LibreCat
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M. Paszkiewicz, T. Biktagirov, H. Aldahhak, F. Allegretti, E. Rauls, W. Schöfberger, W.G. Schmidt, J.V. Barth, U. Gerstmann, F. Klappenberger, The Journal of Physical Chemistry Letters (2018) 6412–6420.
2018 | Journal Article | LibreCat-ID: 10019
Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111)
H. Aldahhak, M. Paszkiewicz, E. Rauls, F. Allegretti, S. Tebi, A.C. Papageorgiou, Y.-Q. Zhang, L. Zhang, T. Lin, T. Paintner, R. Koch, W.G. Schmidt, J.V. Barth, W. Schöfberger, S. Müllegger, F. Klappenberger, U. Gerstmann, Chemistry - A European Journal (2018) 6787–6797.
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H. Aldahhak, M. Paszkiewicz, E. Rauls, F. Allegretti, S. Tebi, A.C. Papageorgiou, Y.-Q. Zhang, L. Zhang, T. Lin, T. Paintner, R. Koch, W.G. Schmidt, J.V. Barth, W. Schöfberger, S. Müllegger, F. Klappenberger, U. Gerstmann, Chemistry - A European Journal (2018) 6787–6797.
2018 | Journal Article | LibreCat-ID: 13405
Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes
P. Müller, K. Karhan, M. Krack, U. Gerstmann, W.G. Schmidt, M. Bauer, T.D. Kühne, Journal of Computational Chemistry (2018) 712–716.
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P. Müller, K. Karhan, M. Krack, U. Gerstmann, W.G. Schmidt, M. Bauer, T.D. Kühne, Journal of Computational Chemistry (2018) 712–716.
2018 | Journal Article | LibreCat-ID: 13403
Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC
T. Biktagirov, W.G. Schmidt, U. Gerstmann, B. Yavkin, S. Orlinskii, P. Baranov, V. Dyakonov, V. Soltamov, Physical Review B 98 (2018).
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T. Biktagirov, W.G. Schmidt, U. Gerstmann, B. Yavkin, S. Orlinskii, P. Baranov, V. Dyakonov, V. Soltamov, Physical Review B 98 (2018).
2018 | Journal Article | LibreCat-ID: 13404
Spin pairing versus spin chains at Si(553)-Au surfaces
C. Braun, U. Gerstmann, W.G. Schmidt, Physical Review B 98 (2018).
LibreCat
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C. Braun, U. Gerstmann, W.G. Schmidt, Physical Review B 98 (2018).
2017 | Journal Article | LibreCat-ID: 13290
X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra
N. Bouldi, N.J. Vollmers, C.G. Delpy-Laplanche, Y. Joly, A. Juhin, P. Sainctavit, C. Brouder, M. Calandra, L. Paulatto, F. Mauri, U. Gerstmann, Physical Review B 96 (2017) 085123.
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N. Bouldi, N.J. Vollmers, C.G. Delpy-Laplanche, Y. Joly, A. Juhin, P. Sainctavit, C. Brouder, M. Calandra, L. Paulatto, F. Mauri, U. Gerstmann, Physical Review B 96 (2017) 085123.
2017 | Journal Article | LibreCat-ID: 13417
Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition
A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017) 2276–2282.
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A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017) 2276–2282.
2017 | Journal Article | LibreCat-ID: 13419
Optically excited structural transition in atomic wires on surfaces at the quantum limit
T. Frigge, B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, I. Avigo, P. Zhou, M. Ligges, D. von der Linde, U. Bovensiepen, M. Horn-von Hoegen, S. Wippermann, A. Lücke, S. Sanna, U. Gerstmann, W.G. Schmidt, Nature 544 (2017) 207–211.
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T. Frigge, B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, I. Avigo, P. Zhou, M. Ligges, D. von der Linde, U. Bovensiepen, M. Horn-von Hoegen, S. Wippermann, A. Lücke, S. Sanna, U. Gerstmann, W.G. Schmidt, Nature 544 (2017) 207–211.
2017 | Journal Article | LibreCat-ID: 13422
[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus
M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry (2017) 1752–1761.
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M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry (2017) 1752–1761.
2017 | Journal Article | LibreCat-ID: 13423
On-Surface Site-Selective Cyclization of Corrole Radicals
S. Tebi, M. Paszkiewicz, H. Aldahhak, F. Allegretti, S. Gonglach, M. Haas, M. Waser, P.S. Deimel, P.C. Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, D.A. Duncan, J.V. Barth, W.G. Schmidt, R. Koch, U. Gerstmann, E. Rauls, F. Klappenberger, W. Schöfberger, S. Müllegger, ACS Nano (2017) 3383–3391.
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S. Tebi, M. Paszkiewicz, H. Aldahhak, F. Allegretti, S. Gonglach, M. Haas, M. Waser, P.S. Deimel, P.C. Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, D.A. Duncan, J.V. Barth, W.G. Schmidt, R. Koch, U. Gerstmann, E. Rauls, F. Klappenberger, W. Schöfberger, S. Müllegger, ACS Nano (2017) 3383–3391.
2017 | Journal Article | LibreCat-ID: 13424
X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization
H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel, P. Casado Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt, S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal of Physical Chemistry C 121 (2017) 2192–2200.
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H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel, P. Casado Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt, S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal of Physical Chemistry C 121 (2017) 2192–2200.
2017 | Journal Article | LibreCat-ID: 13425
Electron paramagnetic resonance calculations for hydrogenated Si surfaces
M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).
LibreCat
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M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).
2017 | Journal Article | LibreCat-ID: 13803
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R.A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N.L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A.P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, S. Baroni, Journal of Physics: Condensed Matter 29 (2017).
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P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R.A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N.L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A.P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, S. Baroni, Journal of Physics: Condensed Matter 29 (2017).
2016 | Journal Article | LibreCat-ID: 10024 |
LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects
A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Physical Review B 93 (2016).
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A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Physical Review B 93 (2016).
2016 | Journal Article | LibreCat-ID: 13476
Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State
N.J. Vollmers, P. Müller, A. Hoffmann, S. Herres-Pawlis, M. Rohrmüller, W.G. Schmidt, U. Gerstmann, M. Bauer, Inorganic Chemistry 55 (2016) 11694–11706.
LibreCat
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N.J. Vollmers, P. Müller, A. Hoffmann, S. Herres-Pawlis, M. Rohrmüller, W.G. Schmidt, U. Gerstmann, M. Bauer, Inorganic Chemistry 55 (2016) 11694–11706.
2016 | Journal Article | LibreCat-ID: 13477
Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2
M. Witte, B. Grimm-Lebsanft, A. Goos, S. Binder, M. Rübhausen, M. Bernard, A. Neuba, S. Gorelsky, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 37 (2016) 2181–2192.
LibreCat
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M. Witte, B. Grimm-Lebsanft, A. Goos, S. Binder, M. Rübhausen, M. Bernard, A. Neuba, S. Gorelsky, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 37 (2016) 2181–2192.