Please note that LibreCat no longer supports Internet Explorer versions 8 or 9 (or earlier).
We recommend upgrading to the latest Internet Explorer, Google Chrome, or Firefox.
79 Publications
2020 | Journal Article | LibreCat-ID: 17070
Navickas, Marius, 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, 2020, pp. 8513–21, doi:10.1039/d0cp01612h.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 29745
Biktagirov, Timur, and Uwe Gerstmann. “Spin-Orbit Driven Electrical Manipulation of the Zero-Field Splitting in High-Spin Centers in Solids.” Physical Review Research, vol. 2, no. 2, 023071, American Physical Society (APS), 2020, doi:10.1103/physrevresearch.2.023071.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 20682
Bocchini, Adriana, et al. “Understanding Gray Track Formation in KTP: Ti^3+ Centers Studied from First Principles.” Phys. Rev. Materials, vol. 4, American Physical Society, 2020, p. 124402, doi:10.1103/PhysRevMaterials.4.124402.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 13294
Cho, F. H., et al. “Investigation of Near-Surface Defects of Nanodiamonds by High-Frequency EPR and DFT Calculation.” The Journal of Chemical Physics, vol. 150, no. 13, 2019, p. 134702, doi:10.1063/1.5085351.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 13295
von Bardeleben, Hans Jürgen, et al. “Proton Irradiation Induced Defects in β-Ga2O3: A Combined EPR and Theory Study.” APL Materials, vol. 7, 022521, 2019, doi:10.1063/1.5053158.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 29746
Nicholson, C. W., 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, 155107, American Physical Society (APS), 2019, doi:10.1103/physrevb.99.155107.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 13365 | 
Neufeld, Sergej, et al. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.” Journal of Physics: Materials, vol. 2, IOP Publishing, 2019, p. 045003, doi:10.1088/2515-7639/ab29ba.
LibreCat
| Files available
| DOI
| WoS
2019 | Journal Article | LibreCat-ID: 13429 |
Bocchini, Adriana, et al. “Oxygen and Potassium Vacancies in KTP Calculated from First Principles.” Journal of Physics: Condensed Matter, vol. 31, 2019, p. 385401, doi:10.1088/1361-648x/ab295c.
LibreCat
| DOI
| Download (ext.)
2018 | Journal Article | LibreCat-ID: 13291
Zargaleh, S. A., et al. “Electron Paramagnetic Resonance Tagged High-Resolution Excitation Spectroscopy of NV-Centers in 4H-SiC.” Phys. Rev. B, vol. 98, no. 21, American Physical Society, 2018, p. 214113, doi:10.1103/PhysRevB.98.214113.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 13409
Biktagirov, Timur, et al. “Calculation of Spin-Spin Zero-Field Splitting within Periodic Boundary Conditions: Towards All-Electron Accuracy.” Physical Review B, vol. 97, no. 11, 2018, doi:10.1103/physrevb.97.115135.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 10016
Paszkiewicz, Mateusz, 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, 2018, pp. 6412–20, doi:10.1021/acs.jpclett.8b02525.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 10019
Aldahhak, Hazem, 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, 2018, pp. 6787–97, doi:10.1002/chem.201705921.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 13405
Müller, Patrick, et al. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.” Journal of Computational Chemistry, 2018, pp. 712–16, doi:10.1002/jcc.25641.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 13403
Biktagirov, Timur, 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.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 13404
Braun, Christian, et al. “Spin Pairing versus Spin Chains at Si(553)-Au Surfaces.” Physical Review B, vol. 98, no. 12, 2018, doi:10.1103/physrevb.98.121402.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13290
Bouldi, N., et al. “X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra.” Physical Review B, vol. 96, no. 8, American Physical Society, 2017, p. 085123, doi:10.1103/physrevb.96.085123.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13417
Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017, pp. 2276–82, doi:10.1002/jcc.24878.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13419
Frigge, T., et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” Nature, vol. 544, 2017, pp. 207–11, doi:10.1038/nature21432.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13422
Witte, Matthias, et al. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives: Confining Electrons on a Torus.” Journal of Computational Chemistry, 2017, pp. 1752–61, doi:10.1002/jcc.24798.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13423
Tebi, Stefano, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.” ACS Nano, 2017, pp. 3383–91, doi:10.1021/acsnano.7b00766.
LibreCat
| DOI