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79 Publications


2020 | Journal Article | LibreCat-ID: 17069
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,” Physical Review Research, vol. 2, no. 2, 2020, doi: 10.1103/physrevresearch.2.022024.
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2020 | Journal Article | LibreCat-ID: 19194
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,” Physical Review Research, 2020, doi: 10.1103/physrevresearch.2.022024.
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2020 | Journal Article | LibreCat-ID: 19193
J. Niederhausen, R. W. MacQueen, K. Lips, H. Aldahhak, W. G. Schmidt, and U. Gerstmann, “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon,” Langmuir, pp. 9099–9113, 2020, doi: 10.1021/acs.langmuir.0c01154.
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2020 | Journal Article | LibreCat-ID: 19654
M. Krenz, U. Gerstmann, and W. G. Schmidt, “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory,” ACS Omega, pp. 24057–24063, 2020, doi: 10.1021/acsomega.0c03483.
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2020 | Journal Article | LibreCat-ID: 40444
H. J. von Bardeleben, E. Rauls, and U. Gerstmann, “Carbon vacancy-related centers in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>3</mml:mn><mml:mi>C</mml:mi></mml:math>-silicon carbide: Negative-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>U</mml:mi></mml:math> properties and structural transformation,” Physical Review B, vol. 101, no. 18, Art. no. 184108, 2020, doi: 10.1103/physrevb.101.184108.
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2020 | Journal Article | LibreCat-ID: 17070
M. Navickas et al., “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, vol. 22, pp. 8513–8521, 2020, doi: 10.1039/d0cp01612h.
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2020 | Journal Article | LibreCat-ID: 29745
T. Biktagirov and U. Gerstmann, “Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids,” Physical Review Research, vol. 2, no. 2, Art. no. 023071, 2020, doi: 10.1103/physrevresearch.2.023071.
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2020 | Journal Article | LibreCat-ID: 20682
A. Bocchini, C. Eigner, C. Silberhorn, W. G. Schmidt, and U. Gerstmann, “Understanding gray track formation in KTP: Ti^3+ centers studied from first principles,” Phys. Rev. Materials, vol. 4, p. 124402, 2020, doi: 10.1103/PhysRevMaterials.4.124402.
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2019 | Journal Article | LibreCat-ID: 13294
F. H. Cho, Z. Peng, T. Biktagirov, U. Gerstmann, and S. Takahashi, “Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation,” The Journal of Chemical Physics, vol. 150, no. 13, p. 134702, 2019.
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2019 | Journal Article | LibreCat-ID: 13295
H. J. von Bardeleben et al., “Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study,” APL Materials, vol. 7, 2019.
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2019 | Journal Article | LibreCat-ID: 29746
C. W. Nicholson et al., “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, vol. 99, no. 15, Art. no. 155107, 2019, doi: 10.1103/physrevb.99.155107.
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2019 | Journal Article | LibreCat-ID: 13365 | OA
S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “Potassium titanyl phosphate (KTP) quasiparticle energies and optical response,” Journal of Physics: Materials, vol. 2, p. 045003, 2019, doi: 10.1088/2515-7639/ab29ba.
LibreCat | Files available | DOI | WoS
 

2019 | Journal Article | LibreCat-ID: 13429 | OA
A. Bocchini, S. Neufeld, U. Gerstmann, and W. G. Schmidt, “Oxygen and potassium vacancies in KTP calculated from first principles,” Journal of Physics: Condensed Matter, vol. 31, p. 385401, 2019, doi: 10.1088/1361-648x/ab295c.
LibreCat | DOI | Download (ext.)
 

2018 | Journal Article | LibreCat-ID: 13291
S. A. Zargaleh et al., “Electron Paramagnetic Resonance Tagged High-Resolution Excitation Spectroscopy of NV-Centers in 4H-SiC,” Phys. Rev. B, vol. 98, no. 21, p. 214113, 2018.
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2018 | Journal Article | LibreCat-ID: 13409
T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy,” Physical Review B, vol. 97, no. 11, 2018.
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2018 | Journal Article | LibreCat-ID: 10016
M. Paszkiewicz et al., “Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis,” The Journal of Physical Chemistry Letters, pp. 6412–6420, 2018.
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2018 | Journal Article | LibreCat-ID: 10019
H. Aldahhak et al., “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, pp. 6787–6797, 2018.
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2018 | Journal Article | LibreCat-ID: 13405
P. Müller et al., “Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes,” Journal of Computational Chemistry, pp. 712–716, 2018, doi: 10.1002/jcc.25641.
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2018 | Journal Article | LibreCat-ID: 13403
T. Biktagirov et al., “Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC,” Physical Review B, vol. 98, no. 19, 2018, doi: 10.1103/physrevb.98.195204.
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2018 | Journal Article | LibreCat-ID: 13404
C. Braun, U. Gerstmann, and W. G. Schmidt, “Spin pairing versus spin chains at Si(553)-Au surfaces,” Physical Review B, vol. 98, no. 12, 2018, doi: 10.1103/physrevb.98.121402.
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