Uwe Gerstmann

Theoretische Physik
Theoretische Materialphysik
Sonderforschungsbereich Transregio 142
Paderborn Center for Parallel Computing (PC2)
Quantum Materials Modelling
uwe.gerstmann@uni-paderborn.de
ID
171

79 Publications

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[79]
2025 | Journal Article | LibreCat-ID: 58642
Devaraj, Vasanthan, et al. “Self-Assembly of Isolated Plasmonic Dimers with Sub-5 Nm Gaps on a Metallic Mirror.” Nanoscale Horizons, vol. 10, Royal Society of Chemistry (RSC), 2025, pp. 537–48, doi:10.1039/d4nh00546e.
LibreCat | DOI
 
[78]
2024 | Journal Article | LibreCat-ID: 54856
Franzke, Katharina, et al. “Relativistic Calculation of the Orbital Hyperfine Splitting in Complex Microscopic Structures.” Journal of Physics: Conference Series, vol. 2701, no. 1, 012094, IOP Publishing, 2024, doi:10.1088/1742-6596/2701/1/012094.
LibreCat | DOI
 
[77]
2024 | Journal Article | LibreCat-ID: 54865
Krenz, Marvin, et al. “Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface.” Physical Review Letters, vol. 132, no. 7, 076201, American Physical Society (APS), 2024, doi:10.1103/physrevlett.132.076201.
LibreCat | DOI
 
[76]
2024 | Journal Article | LibreCat-ID: 54868
Groll, Maja, et al. “DFT‐Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe2 by Differential Phase Contrast Imaging.” Small, Wiley, 2024, doi:10.1002/smll.202311635.
LibreCat | DOI
 
[75]
2023 | Journal Article | LibreCat-ID: 47997 | OA
Neufeld, Sergej, et al. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals, vol. 13, no. 10, 1423, MDPI AG, 2023, doi:10.3390/cryst13101423.
LibreCat | DOI | Download (ext.)
 
[74]
2023 | Journal Article | LibreCat-ID: 54852
Neufeld, Sergej, et al. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals, vol. 13, no. 10, 1423, MDPI AG, 2023, doi:10.3390/cryst13101423.
LibreCat | DOI
 
[73]
2023 | Journal Article | LibreCat-ID: 54854
Bocchini, Adriana, et al. “Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles.” Crystals, vol. 14, no. 1, 5, MDPI AG, 2023, doi:10.3390/cryst14010005.
LibreCat | DOI
 
[72]
2023 | Journal Article | LibreCat-ID: 54853
Murzakhanov, F. F., et al. “14N Hyperfine and Nuclear Interactions of Axial and Basal NV Centers in 4H-SiC: A High Frequency (94 GHz) ENDOR Study.” Journal of Applied Physics, vol. 134, no. 12, AIP Publishing, 2023, doi:10.1063/5.0170099.
LibreCat | DOI
 
[71]
2023 | Journal Article | LibreCat-ID: 45764 | OA
Badalov, Sabuhi, et al. “Rutile, Anatase, Brookite and Titania Thin Film from Hubbard Corrected and Hybrid DFT.” Materials Research Express, IOP Publishing, doi:10.1088/2053-1591/ace0fa.
LibreCat | Files available | DOI | Download (ext.)
 
[70]
2022 | Journal Article | LibreCat-ID: 44088 | OA
Schmidt, Falko, et al. “A Density-Functional Theory Study of Hole and Defect-Bound Exciton Polarons in Lithium Niobate.” Crystals, vol. 12, no. 11, 1586, MDPI AG, 2022, doi:10.3390/cryst12111586.
LibreCat | Files available | DOI | WoS
 
[69]
2022 | Journal Article | LibreCat-ID: 54849
Kozub, Agnieszka L., et al. “Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons.” Physica Status Solidi (b), vol. 260, no. 2, Wiley, 2022, doi:10.1002/pssb.202200453.
LibreCat | DOI
 
[68]
2022 | Book Chapter | LibreCat-ID: 30288
Schmidt, Falko, et al. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.” New Trends in Lithium Niobate: From Bulk to Nanocrystals, edited by Gábor Corradi and László Kovács, MDPI, 2022, pp. 231–48, doi:10.3390/books978-3-0365-3339-1.
LibreCat | DOI
 
[67]
2022 | Journal Article | LibreCat-ID: 37711
Krenz, Marvin, et al. “Bound Polaron Formation in Lithium Niobate from Ab Initio Molecular Dynamics.” Applied Physics A, vol. 128, Springer Science and Business Media LLC, 2022, p. 480, doi:10.1007/s00339-022-05577-y.
LibreCat | DOI
 
[66]
2022 | Journal Article | LibreCat-ID: 33484 | OA
Padberg, Laura, et al. “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking.” Crystals, vol. 12, 2022, p. 1359, doi:10.3390/cryst12101359.
LibreCat | DOI | Download (ext.)
 
[65]
2022 | Journal Article | LibreCat-ID: 37713
Murzakhanov, Fadis F., et al. “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in HBN.” Nano Letters, vol. 22, no. 7, American Chemical Society (ACS), 2022, pp. 2718–24, doi:10.1021/acs.nanolett.1c04610.
LibreCat | DOI
 
[64]
2022 | Journal Article | LibreCat-ID: 33965 | OA
Bocchini, Adriana, et al. “Electrochemical Performance of KTiOAsO_4 (KTA) in Potassium-Ion Batteries from Density-Functional Theory.” Phys. Rev. Materials, vol. 6, American Physical Society, 2022, p. 105401, doi:10.1103/PhysRevMaterials.6.105401.
LibreCat | Files available | DOI | Download (ext.)
 
[63]
2022 | Journal Article | LibreCat-ID: 31254
Bocchini, Adriana, et al. “Oxygen Vacancies in KTiOPO_4: Optical Absorption from Hybrid DFT.” Phys. Rev. B, vol. 105, American Physical Society, 2022, p. 205118, doi:10.1103/PhysRevB.105.205118.
LibreCat | DOI
 
[62]
2021 | Journal Article | LibreCat-ID: 29747
Jurgen von Bardeleben, Hans, et al. “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC.” Nano Letters, vol. 21, no. 19, American Chemical Society (ACS), 2021, pp. 8119–25, doi:10.1021/acs.nanolett.1c02564.
LibreCat | DOI
 
[61]
2021 | Journal Article | LibreCat-ID: 29748
Slawig, Diana, et al. “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene.” The Journal of Physical Chemistry C, vol. 125, no. 36, American Chemical Society (ACS), 2021, pp. 20087–93, doi:10.1021/acs.jpcc.1c06320.
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[60]
2021 | Journal Article | LibreCat-ID: 40250
Jain, Mitisha, et al. “Adatom Mediated Adsorption of            <scp>N‐heterocyclic</Scp>            Carbenes on Cu(111) and Au(111).” Journal of Computational Chemistry, vol. 43, no. 6, Wiley, 2021, pp. 413–20, doi:10.1002/jcc.26801.
LibreCat | DOI
 
[59]
2021 | Journal Article | LibreCat-ID: 21946 | OA
Schmidt, Falko, et al. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.” Crystals, vol. 11, MDPI, 2021, p. 542, doi:10.3390/cryst11050542.
LibreCat | Files available | DOI | WoS
 
[58]
2021 | Journal Article | LibreCat-ID: 29749
Murzakhanov, F. F., et al. “Hyperfine and Nuclear Quadrupole Splitting of the NV− Ground State in 4H-SiC.” Physical Review B, vol. 103, American Physical Society (APS), 2021, p. 245203, doi:10.1103/physrevb.103.245203.
LibreCat | DOI
 
[57]
2021 | Journal Article | LibreCat-ID: 22010
Aldahhak, Hazem, et al. “Electronic Structure of the Si(111)3×3R30∘−B Surface from Theory and Photoemission Spectroscopy.” Physical Review B, vol. 103, 2021, p. 035303, doi:10.1103/physrevb.103.035303.
LibreCat | DOI
 
[56]
2021 | Journal Article | LibreCat-ID: 22881
Nguyen, T. T. Nhung, et al. “Impact of Screening and Relaxation on Weakly Coupled Two-Dimensional Heterostructures.” Physical Review B, vol. 103, 2021, p. L201408, doi:10.1103/physrevb.103.l201408.
LibreCat | DOI
 
[55]
2021 | Journal Article | LibreCat-ID: 24975
Franz, Martin, et al. “Controlled Growth of Ordered Monolayers of N-Heterocyclic Carbenes on Silicon.” Nature Chemistry, 2021, pp. 828–35, doi:10.1038/s41557-021-00721-2.
LibreCat | DOI
 
[54]
2021 | Journal Article | LibreCat-ID: 23418 | OA
Kozub, Agnieszka L., et al. “Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.” Physical Review B, vol. 104, American Physical Society, 2021, p. 174110, doi:10.1103/PhysRevB.104.174110.
LibreCat | Files available | DOI | WoS | arXiv
 
[53]
2020 | Journal Article | LibreCat-ID: 19190 | OA
Schmidt, Falko, et al. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.” Physical Review Research, vol. 2, no. 4, 043002, American Physical Society, 2020, doi:10.1103/PhysRevResearch.2.043002.
LibreCat | Files available | DOI | WoS
 
[52]
2020 | Journal Article | LibreCat-ID: 29744
Rosenthal, Marta, et al. “A Photoredox Catalysed Heck Reaction via Hole Transfer from a Ru(Ii)-Bis(Terpyridine) Complex to Graphene Oxide.” RSC Advances, vol. 10, no. 70, Royal Society of Chemistry (RSC), 2020, pp. 42930–37, doi:10.1039/d0ra08749a.
LibreCat | DOI
 
[51]
2020 | Journal Article | LibreCat-ID: 17066
Aldahhak, Hazem, et al. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.” The Journal of Physical Chemistry C, no. 124, 2020, pp. 6090–102, doi:10.1021/acs.jpcc.9b11116.
LibreCat | DOI
 
[50]
2020 | Journal Article | LibreCat-ID: 17068
Braun, Christian, et al. “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces.” Physical Review Letters, vol. 124, no. 14, 2020, doi:10.1103/physrevlett.124.146802.
LibreCat | DOI
 
[49]
2020 | Journal Article | LibreCat-ID: 17069
Biktagirov, Timur, et al. “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.
LibreCat | DOI
 
[48]
2020 | Journal Article | LibreCat-ID: 19194
Biktagirov, Timur, et al. “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.
LibreCat | DOI
 
[47]
2020 | Journal Article | LibreCat-ID: 19193
Niederhausen, Jens, et al. “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon.” Langmuir, 2020, pp. 9099–113, doi:10.1021/acs.langmuir.0c01154.
LibreCat | DOI
 
[46]
2020 | Journal Article | LibreCat-ID: 19654
Krenz, Marvin, et al. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.” ACS Omega, 2020, pp. 24057–63, doi:10.1021/acsomega.0c03483.
LibreCat | DOI
 
[45]
2020 | Journal Article | LibreCat-ID: 40444
von Bardeleben, H. J., et al. “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, 184108, American Physical Society (APS), 2020, doi:10.1103/physrevb.101.184108.
LibreCat | DOI
 
[44]
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
 
[43]
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
 
[42]
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
 
[41]
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
 
[40]
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
 
[39]
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
 
[38]
2019 | Journal Article | LibreCat-ID: 13365 | OA
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
 
[37]
2019 | Journal Article | LibreCat-ID: 13429 | OA
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.)
 
[36]
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
 
[35]
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
 
[34]
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
 
[33]
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
 
[32]
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
 
[31]
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
 
[30]
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
 
[29]
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
 
[28]
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
 
[27]
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
 
[26]
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
 
[25]
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
 
[24]
2017 | Journal Article | LibreCat-ID: 13424
Aldahhak, Hazem, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.” The Journal of Physical Chemistry C, vol. 121, 2017, pp. 2192–200, doi:10.1021/acs.jpcc.6b09935.
LibreCat | DOI
 
[23]
2017 | Journal Article | LibreCat-ID: 13425
Rohrmüller, M., et al. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” Physical Review B, vol. 95, no. 12, 2017, doi:10.1103/physrevb.95.125310.
LibreCat | DOI
 
[22]
2017 | Journal Article | LibreCat-ID: 13803
Giannozzi, P., et al. “Advanced Capabilities for Materials Modelling with Quantum ESPRESSO.” Journal of Physics: Condensed Matter, vol. 29, no. 46, 465901, 2017, doi:10.1088/1361-648x/aa8f79.
LibreCat | DOI
 
[21]
2016 | Journal Article | LibreCat-ID: 10024 | OA
Riefer, Arthur, et al. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” Physical Review B, vol. 93, no. 7, 075205, American Physical Society, 2016, doi:10.1103/PhysRevB.93.075205.
LibreCat | Files available | DOI | WoS
 
[20]
2016 | Journal Article | LibreCat-ID: 13476
Vollmers, Nora Jenny, et al. “Experimental and Theoretical High-Energy-Resolution X-Ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State.” Inorganic Chemistry, vol. 55, 2016, pp. 11694–706, doi:10.1021/acs.inorgchem.6b01704.
LibreCat | DOI
 
[19]
2016 | Journal Article | LibreCat-ID: 13477
Witte, Matthias, et al. “Optical Response of the Cu2S2diamond Core in Cu2II(NGuaS)2Cl2.” Journal of Computational Chemistry, vol. 37, no. 23–24, 2016, pp. 2181–92, doi:10.1002/jcc.24439.
LibreCat | DOI
 
[18]
2016 | Journal Article | LibreCat-ID: 13479
Lücke, Andreas, et al. “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles.” The Journal of Physical Chemistry B, vol. 120, 2016, pp. 5572–80, doi:10.1021/acs.jpcb.6b03598.
LibreCat | DOI
 
[17]
2016 | Journal Article | LibreCat-ID: 13487
Witte, M., et al. “Density Functional Theory of the CuA-like Cu2S2 Diamond Core in Cu 2II(NGuaS)2Cl2.” Journal of Computational Chemistry, vol. 37, 2016, pp. 1005–18, doi:10.1002/jcc.24289.
LibreCat | DOI
 
[16]
2015 | Journal Article | LibreCat-ID: 13493
Müllegger, Stefan, et al. “Mechanism for Nuclear and Electron Spin Excitation by Radio Frequency Current.” Physical Review B, vol. 92, no. 22, 2015, doi:10.1103/physrevb.92.220418.
LibreCat | DOI
 
[15]
2015 | Journal Article | LibreCat-ID: 13500
Lücke, A., et al. “Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT.” The Journal of Physical Chemistry B, vol. 119, 2015, pp. 6481–91, doi:10.1021/acs.jpcb.5b03615.
LibreCat | DOI
 
[14]
2015 | Journal Article | LibreCat-ID: 13502
Klein, C., et al. “Barrier-Free Subsurface Incorporation of 3d Metal Atoms into Bi(111) Films.” Physical Review B, vol. 91, no. 19, 2015, doi:10.1103/physrevb.91.195441.
LibreCat | DOI
 
[13]
2014 | Journal Article | LibreCat-ID: 13513
Gerstmann, Uwe, et al. “Rashba Splitting and Relativistic Energy Shifts in In/Si(111) Nanowires.” Physical Review B, vol. 89, no. 16, 2014, doi:10.1103/physrevb.89.165431.
LibreCat | DOI
 
[12]
2013 | Book Chapter | LibreCat-ID: 18475
Riefer, Arthur, et al. “Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor from Massively Parallel Ab Initio Calculations.” High Performance Computing in Science and Engineering ‘13, edited by Wolfgang E. Nagel et al., Springer, 2013, pp. 93–104, doi:10.1007/978-3-319-02165-2_8.
LibreCat | Files available | DOI | WoS
 
[11]
2012 | Journal Article | LibreCat-ID: 13820
Schmidt, Wolf Gero, et al. “In-Si(111)(4 × 1)/(8 × 2) Nanowires: Electron Transport, Entropy, and Metal-Insulator Transition.” Physica Status Solidi (B), vol. 249, no. 2, 2012, pp. 343–59, doi:10.1002/pssb.201100457.
LibreCat | DOI
 
[10]
2011 | Journal Article | LibreCat-ID: 13566
Hoehne, Felix, et al. “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures.” Physical Review Letters, vol. 106, no. 19, 2011, doi:10.1103/physrevlett.106.196101.
LibreCat | DOI
 
[9]
2011 | Journal Article | LibreCat-ID: 13567
Konopka, A., et al. “Microscopic Structure and Energy Transfer of Vacancy-Related Defect Pairs with Erbium in Wide-Gap Semiconductors.” Optical Materials, vol. 33, 2011, pp. 1041–44, doi:10.1016/j.optmat.2010.12.005.
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[8]
2010 | Journal Article | LibreCat-ID: 13574
Gerstmann, Uwe, et al. “Ab Initiog-Tensor Calculation for Paramagnetic Surface States: Hydrogen Adsorption at Si Surfaces.” Physica Status Solidi (C), vol. 7, no. 2, 2010, pp. 157–60, doi:10.1002/pssc.200982462.
LibreCat | DOI
 
[7]
2010 | Journal Article | LibreCat-ID: 13656
Bihler, C., et al. “Manganese-Hydrogen Complexes InGa1−xMnxN.” Physical Review B, vol. 80, no. 20, 2010, doi:10.1103/physrevb.80.205205.
LibreCat | DOI
 
[6]
2010 | Journal Article | LibreCat-ID: 13835
Scholle, A., et al. “Magnetic Characterization of Conductance Electrons in GaN.” Physica Status Solidi (B), vol. 247, no. 7, 2010, pp. 1728–31, doi:10.1002/pssb.200983582.
LibreCat | DOI
 
[5]
2010 | Journal Article | LibreCat-ID: 13837
Scholle, Andreas, et al. “Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC.” Materials Science Forum, vol. 645–648, 2010, pp. 403–06, doi:10.4028/www.scientific.net/msf.645-648.403.
LibreCat | DOI
 
[4]
2009 | Journal Article | LibreCat-ID: 13583
Scholle, A., et al. “Vacancy Clusters Created via Room Temperature Irradiation in 6H-SiC.” Physica B: Condensed Matter, vol. 404, 2009, pp. 4742–44, doi:10.1016/j.physb.2009.08.123.
LibreCat | DOI
 
[3]
2009 | Journal Article | LibreCat-ID: 13657
Sanna, Simone, et al. “Rare-Earth Defect Pairs in GaN: LDA+U Calculations.” Physical Review B, vol. 80, no. 10, 2009, doi:10.1103/physrevb.80.104120.
LibreCat | DOI
 
[2]
2009 | Journal Article | LibreCat-ID: 13802
Giannozzi, Paolo, et al. “QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials.” Journal of Physics: Condensed Matter, vol. 21, no. 39, 395502, 2009, doi:10.1088/0953-8984/21/39/395502.
LibreCat | DOI
 
[1]
2009 | Journal Article | LibreCat-ID: 13844
Savchenko, D. V., et al. “Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC.” Materials Science Forum, vol. 615–617, 2009, pp. 343–46, doi:10.4028/www.scientific.net/msf.615-617.343.
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[79]
2025 | Journal Article | LibreCat-ID: 58642
Devaraj, Vasanthan, et al. “Self-Assembly of Isolated Plasmonic Dimers with Sub-5 Nm Gaps on a Metallic Mirror.” Nanoscale Horizons, vol. 10, Royal Society of Chemistry (RSC), 2025, pp. 537–48, doi:10.1039/d4nh00546e.
LibreCat | DOI
 
[78]
2024 | Journal Article | LibreCat-ID: 54856
Franzke, Katharina, et al. “Relativistic Calculation of the Orbital Hyperfine Splitting in Complex Microscopic Structures.” Journal of Physics: Conference Series, vol. 2701, no. 1, 012094, IOP Publishing, 2024, doi:10.1088/1742-6596/2701/1/012094.
LibreCat | DOI
 
[77]
2024 | Journal Article | LibreCat-ID: 54865
Krenz, Marvin, et al. “Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface.” Physical Review Letters, vol. 132, no. 7, 076201, American Physical Society (APS), 2024, doi:10.1103/physrevlett.132.076201.
LibreCat | DOI
 
[76]
2024 | Journal Article | LibreCat-ID: 54868
Groll, Maja, et al. “DFT‐Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe2 by Differential Phase Contrast Imaging.” Small, Wiley, 2024, doi:10.1002/smll.202311635.
LibreCat | DOI
 
[75]
2023 | Journal Article | LibreCat-ID: 47997 | OA
Neufeld, Sergej, et al. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals, vol. 13, no. 10, 1423, MDPI AG, 2023, doi:10.3390/cryst13101423.
LibreCat | DOI | Download (ext.)
 
[74]
2023 | Journal Article | LibreCat-ID: 54852
Neufeld, Sergej, et al. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals, vol. 13, no. 10, 1423, MDPI AG, 2023, doi:10.3390/cryst13101423.
LibreCat | DOI
 
[73]
2023 | Journal Article | LibreCat-ID: 54854
Bocchini, Adriana, et al. “Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles.” Crystals, vol. 14, no. 1, 5, MDPI AG, 2023, doi:10.3390/cryst14010005.
LibreCat | DOI
 
[72]
2023 | Journal Article | LibreCat-ID: 54853
Murzakhanov, F. F., et al. “14N Hyperfine and Nuclear Interactions of Axial and Basal NV Centers in 4H-SiC: A High Frequency (94 GHz) ENDOR Study.” Journal of Applied Physics, vol. 134, no. 12, AIP Publishing, 2023, doi:10.1063/5.0170099.
LibreCat | DOI
 
[71]
2023 | Journal Article | LibreCat-ID: 45764 | OA
Badalov, Sabuhi, et al. “Rutile, Anatase, Brookite and Titania Thin Film from Hubbard Corrected and Hybrid DFT.” Materials Research Express, IOP Publishing, doi:10.1088/2053-1591/ace0fa.
LibreCat | Files available | DOI | Download (ext.)
 
[70]
2022 | Journal Article | LibreCat-ID: 44088 | OA
Schmidt, Falko, et al. “A Density-Functional Theory Study of Hole and Defect-Bound Exciton Polarons in Lithium Niobate.” Crystals, vol. 12, no. 11, 1586, MDPI AG, 2022, doi:10.3390/cryst12111586.
LibreCat | Files available | DOI | WoS
 
[69]
2022 | Journal Article | LibreCat-ID: 54849
Kozub, Agnieszka L., et al. “Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons.” Physica Status Solidi (b), vol. 260, no. 2, Wiley, 2022, doi:10.1002/pssb.202200453.
LibreCat | DOI
 
[68]
2022 | Book Chapter | LibreCat-ID: 30288
Schmidt, Falko, et al. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.” New Trends in Lithium Niobate: From Bulk to Nanocrystals, edited by Gábor Corradi and László Kovács, MDPI, 2022, pp. 231–48, doi:10.3390/books978-3-0365-3339-1.
LibreCat | DOI
 
[67]
2022 | Journal Article | LibreCat-ID: 37711
Krenz, Marvin, et al. “Bound Polaron Formation in Lithium Niobate from Ab Initio Molecular Dynamics.” Applied Physics A, vol. 128, Springer Science and Business Media LLC, 2022, p. 480, doi:10.1007/s00339-022-05577-y.
LibreCat | DOI
 
[66]
2022 | Journal Article | LibreCat-ID: 33484 | OA
Padberg, Laura, et al. “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking.” Crystals, vol. 12, 2022, p. 1359, doi:10.3390/cryst12101359.
LibreCat | DOI | Download (ext.)
 
[65]
2022 | Journal Article | LibreCat-ID: 37713
Murzakhanov, Fadis F., et al. “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in HBN.” Nano Letters, vol. 22, no. 7, American Chemical Society (ACS), 2022, pp. 2718–24, doi:10.1021/acs.nanolett.1c04610.
LibreCat | DOI
 
[64]
2022 | Journal Article | LibreCat-ID: 33965 | OA
Bocchini, Adriana, et al. “Electrochemical Performance of KTiOAsO_4 (KTA) in Potassium-Ion Batteries from Density-Functional Theory.” Phys. Rev. Materials, vol. 6, American Physical Society, 2022, p. 105401, doi:10.1103/PhysRevMaterials.6.105401.
LibreCat | Files available | DOI | Download (ext.)
 
[63]
2022 | Journal Article | LibreCat-ID: 31254
Bocchini, Adriana, et al. “Oxygen Vacancies in KTiOPO_4: Optical Absorption from Hybrid DFT.” Phys. Rev. B, vol. 105, American Physical Society, 2022, p. 205118, doi:10.1103/PhysRevB.105.205118.
LibreCat | DOI
 
[62]
2021 | Journal Article | LibreCat-ID: 29747
Jurgen von Bardeleben, Hans, et al. “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC.” Nano Letters, vol. 21, no. 19, American Chemical Society (ACS), 2021, pp. 8119–25, doi:10.1021/acs.nanolett.1c02564.
LibreCat | DOI
 
[61]
2021 | Journal Article | LibreCat-ID: 29748
Slawig, Diana, et al. “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene.” The Journal of Physical Chemistry C, vol. 125, no. 36, American Chemical Society (ACS), 2021, pp. 20087–93, doi:10.1021/acs.jpcc.1c06320.
LibreCat | DOI
 
[60]
2021 | Journal Article | LibreCat-ID: 40250
Jain, Mitisha, et al. “Adatom Mediated Adsorption of            <scp>N‐heterocyclic</Scp>            Carbenes on Cu(111) and Au(111).” Journal of Computational Chemistry, vol. 43, no. 6, Wiley, 2021, pp. 413–20, doi:10.1002/jcc.26801.
LibreCat | DOI
 
[59]
2021 | Journal Article | LibreCat-ID: 21946 | OA
Schmidt, Falko, et al. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.” Crystals, vol. 11, MDPI, 2021, p. 542, doi:10.3390/cryst11050542.
LibreCat | Files available | DOI | WoS
 
[58]
2021 | Journal Article | LibreCat-ID: 29749
Murzakhanov, F. F., et al. “Hyperfine and Nuclear Quadrupole Splitting of the NV− Ground State in 4H-SiC.” Physical Review B, vol. 103, American Physical Society (APS), 2021, p. 245203, doi:10.1103/physrevb.103.245203.
LibreCat | DOI
 
[57]
2021 | Journal Article | LibreCat-ID: 22010
Aldahhak, Hazem, et al. “Electronic Structure of the Si(111)3×3R30∘−B Surface from Theory and Photoemission Spectroscopy.” Physical Review B, vol. 103, 2021, p. 035303, doi:10.1103/physrevb.103.035303.
LibreCat | DOI
 
[56]
2021 | Journal Article | LibreCat-ID: 22881
Nguyen, T. T. Nhung, et al. “Impact of Screening and Relaxation on Weakly Coupled Two-Dimensional Heterostructures.” Physical Review B, vol. 103, 2021, p. L201408, doi:10.1103/physrevb.103.l201408.
LibreCat | DOI
 
[55]
2021 | Journal Article | LibreCat-ID: 24975
Franz, Martin, et al. “Controlled Growth of Ordered Monolayers of N-Heterocyclic Carbenes on Silicon.” Nature Chemistry, 2021, pp. 828–35, doi:10.1038/s41557-021-00721-2.
LibreCat | DOI
 
[54]
2021 | Journal Article | LibreCat-ID: 23418 | OA
Kozub, Agnieszka L., et al. “Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.” Physical Review B, vol. 104, American Physical Society, 2021, p. 174110, doi:10.1103/PhysRevB.104.174110.
LibreCat | Files available | DOI | WoS | arXiv
 
[53]
2020 | Journal Article | LibreCat-ID: 19190 | OA
Schmidt, Falko, et al. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.” Physical Review Research, vol. 2, no. 4, 043002, American Physical Society, 2020, doi:10.1103/PhysRevResearch.2.043002.
LibreCat | Files available | DOI | WoS
 
[52]
2020 | Journal Article | LibreCat-ID: 29744
Rosenthal, Marta, et al. “A Photoredox Catalysed Heck Reaction via Hole Transfer from a Ru(Ii)-Bis(Terpyridine) Complex to Graphene Oxide.” RSC Advances, vol. 10, no. 70, Royal Society of Chemistry (RSC), 2020, pp. 42930–37, doi:10.1039/d0ra08749a.
LibreCat | DOI
 
[51]
2020 | Journal Article | LibreCat-ID: 17066
Aldahhak, Hazem, et al. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.” The Journal of Physical Chemistry C, no. 124, 2020, pp. 6090–102, doi:10.1021/acs.jpcc.9b11116.
LibreCat | DOI
 
[50]
2020 | Journal Article | LibreCat-ID: 17068
Braun, Christian, et al. “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces.” Physical Review Letters, vol. 124, no. 14, 2020, doi:10.1103/physrevlett.124.146802.
LibreCat | DOI
 
[49]
2020 | Journal Article | LibreCat-ID: 17069
Biktagirov, Timur, et al. “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.
LibreCat | DOI
 
[48]
2020 | Journal Article | LibreCat-ID: 19194
Biktagirov, Timur, et al. “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.
LibreCat | DOI
 
[47]
2020 | Journal Article | LibreCat-ID: 19193
Niederhausen, Jens, et al. “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon.” Langmuir, 2020, pp. 9099–113, doi:10.1021/acs.langmuir.0c01154.
LibreCat | DOI
 
[46]
2020 | Journal Article | LibreCat-ID: 19654
Krenz, Marvin, et al. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.” ACS Omega, 2020, pp. 24057–63, doi:10.1021/acsomega.0c03483.
LibreCat | DOI
 
[45]
2020 | Journal Article | LibreCat-ID: 40444
von Bardeleben, H. J., et al. “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, 184108, American Physical Society (APS), 2020, doi:10.1103/physrevb.101.184108.
LibreCat | DOI
 
[44]
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
 
[43]
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
 
[42]
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
 
[41]
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
 
[40]
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
 
[39]
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
 
[38]
2019 | Journal Article | LibreCat-ID: 13365 | OA
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
 
[37]
2019 | Journal Article | LibreCat-ID: 13429 | OA
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.)
 
[36]
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
 
[35]
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
 
[34]
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
 
[33]
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
 
[32]
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
 
[31]
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
 
[30]
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
 
[29]
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
 
[28]
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
 
[27]
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
 
[26]
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
 
[25]
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
 
[24]
2017 | Journal Article | LibreCat-ID: 13424
Aldahhak, Hazem, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.” The Journal of Physical Chemistry C, vol. 121, 2017, pp. 2192–200, doi:10.1021/acs.jpcc.6b09935.
LibreCat | DOI
 
[23]
2017 | Journal Article | LibreCat-ID: 13425
Rohrmüller, M., et al. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” Physical Review B, vol. 95, no. 12, 2017, doi:10.1103/physrevb.95.125310.
LibreCat | DOI
 
[22]
2017 | Journal Article | LibreCat-ID: 13803
Giannozzi, P., et al. “Advanced Capabilities for Materials Modelling with Quantum ESPRESSO.” Journal of Physics: Condensed Matter, vol. 29, no. 46, 465901, 2017, doi:10.1088/1361-648x/aa8f79.
LibreCat | DOI
 
[21]
2016 | Journal Article | LibreCat-ID: 10024 | OA
Riefer, Arthur, et al. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” Physical Review B, vol. 93, no. 7, 075205, American Physical Society, 2016, doi:10.1103/PhysRevB.93.075205.
LibreCat | Files available | DOI | WoS
 
[20]
2016 | Journal Article | LibreCat-ID: 13476
Vollmers, Nora Jenny, et al. “Experimental and Theoretical High-Energy-Resolution X-Ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State.” Inorganic Chemistry, vol. 55, 2016, pp. 11694–706, doi:10.1021/acs.inorgchem.6b01704.
LibreCat | DOI
 
[19]
2016 | Journal Article | LibreCat-ID: 13477
Witte, Matthias, et al. “Optical Response of the Cu2S2diamond Core in Cu2II(NGuaS)2Cl2.” Journal of Computational Chemistry, vol. 37, no. 23–24, 2016, pp. 2181–92, doi:10.1002/jcc.24439.
LibreCat | DOI
 
[18]
2016 | Journal Article | LibreCat-ID: 13479
Lücke, Andreas, et al. “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles.” The Journal of Physical Chemistry B, vol. 120, 2016, pp. 5572–80, doi:10.1021/acs.jpcb.6b03598.
LibreCat | DOI
 
[17]
2016 | Journal Article | LibreCat-ID: 13487
Witte, M., et al. “Density Functional Theory of the CuA-like Cu2S2 Diamond Core in Cu 2II(NGuaS)2Cl2.” Journal of Computational Chemistry, vol. 37, 2016, pp. 1005–18, doi:10.1002/jcc.24289.
LibreCat | DOI
 
[16]
2015 | Journal Article | LibreCat-ID: 13493
Müllegger, Stefan, et al. “Mechanism for Nuclear and Electron Spin Excitation by Radio Frequency Current.” Physical Review B, vol. 92, no. 22, 2015, doi:10.1103/physrevb.92.220418.
LibreCat | DOI
 
[15]
2015 | Journal Article | LibreCat-ID: 13500
Lücke, A., et al. “Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT.” The Journal of Physical Chemistry B, vol. 119, 2015, pp. 6481–91, doi:10.1021/acs.jpcb.5b03615.
LibreCat | DOI
 
[14]
2015 | Journal Article | LibreCat-ID: 13502
Klein, C., et al. “Barrier-Free Subsurface Incorporation of 3d Metal Atoms into Bi(111) Films.” Physical Review B, vol. 91, no. 19, 2015, doi:10.1103/physrevb.91.195441.
LibreCat | DOI
 
[13]
2014 | Journal Article | LibreCat-ID: 13513
Gerstmann, Uwe, et al. “Rashba Splitting and Relativistic Energy Shifts in In/Si(111) Nanowires.” Physical Review B, vol. 89, no. 16, 2014, doi:10.1103/physrevb.89.165431.
LibreCat | DOI
 
[12]
2013 | Book Chapter | LibreCat-ID: 18475
Riefer, Arthur, et al. “Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor from Massively Parallel Ab Initio Calculations.” High Performance Computing in Science and Engineering ‘13, edited by Wolfgang E. Nagel et al., Springer, 2013, pp. 93–104, doi:10.1007/978-3-319-02165-2_8.
LibreCat | Files available | DOI | WoS
 
[11]
2012 | Journal Article | LibreCat-ID: 13820
Schmidt, Wolf Gero, et al. “In-Si(111)(4 × 1)/(8 × 2) Nanowires: Electron Transport, Entropy, and Metal-Insulator Transition.” Physica Status Solidi (B), vol. 249, no. 2, 2012, pp. 343–59, doi:10.1002/pssb.201100457.
LibreCat | DOI
 
[10]
2011 | Journal Article | LibreCat-ID: 13566
Hoehne, Felix, et al. “Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures.” Physical Review Letters, vol. 106, no. 19, 2011, doi:10.1103/physrevlett.106.196101.
LibreCat | DOI
 
[9]
2011 | Journal Article | LibreCat-ID: 13567
Konopka, A., et al. “Microscopic Structure and Energy Transfer of Vacancy-Related Defect Pairs with Erbium in Wide-Gap Semiconductors.” Optical Materials, vol. 33, 2011, pp. 1041–44, doi:10.1016/j.optmat.2010.12.005.
LibreCat | DOI
 
[8]
2010 | Journal Article | LibreCat-ID: 13574
Gerstmann, Uwe, et al. “Ab Initiog-Tensor Calculation for Paramagnetic Surface States: Hydrogen Adsorption at Si Surfaces.” Physica Status Solidi (C), vol. 7, no. 2, 2010, pp. 157–60, doi:10.1002/pssc.200982462.
LibreCat | DOI
 
[7]
2010 | Journal Article | LibreCat-ID: 13656
Bihler, C., et al. “Manganese-Hydrogen Complexes InGa1−xMnxN.” Physical Review B, vol. 80, no. 20, 2010, doi:10.1103/physrevb.80.205205.
LibreCat | DOI
 
[6]
2010 | Journal Article | LibreCat-ID: 13835
Scholle, A., et al. “Magnetic Characterization of Conductance Electrons in GaN.” Physica Status Solidi (B), vol. 247, no. 7, 2010, pp. 1728–31, doi:10.1002/pssb.200983582.
LibreCat | DOI
 
[5]
2010 | Journal Article | LibreCat-ID: 13837
Scholle, Andreas, et al. “Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC.” Materials Science Forum, vol. 645–648, 2010, pp. 403–06, doi:10.4028/www.scientific.net/msf.645-648.403.
LibreCat | DOI
 
[4]
2009 | Journal Article | LibreCat-ID: 13583
Scholle, A., et al. “Vacancy Clusters Created via Room Temperature Irradiation in 6H-SiC.” Physica B: Condensed Matter, vol. 404, 2009, pp. 4742–44, doi:10.1016/j.physb.2009.08.123.
LibreCat | DOI
 
[3]
2009 | Journal Article | LibreCat-ID: 13657
Sanna, Simone, et al. “Rare-Earth Defect Pairs in GaN: LDA+U Calculations.” Physical Review B, vol. 80, no. 10, 2009, doi:10.1103/physrevb.80.104120.
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2009 | Journal Article | LibreCat-ID: 13802
Giannozzi, Paolo, et al. “QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials.” Journal of Physics: Condensed Matter, vol. 21, no. 39, 395502, 2009, doi:10.1088/0953-8984/21/39/395502.
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2009 | Journal Article | LibreCat-ID: 13844
Savchenko, D. V., et al. “Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC.” Materials Science Forum, vol. 615–617, 2009, pp. 343–46, doi:10.4028/www.scientific.net/msf.615-617.343.
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