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343 Publications
2023 | Journal Article | LibreCat-ID: 43827 | 
Meier, Armin, et al. “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation.” Chemistry – A European Journal, vol. 29, no. 22, Wiley, 2023, p. e202203541, doi:10.1002/chem.202203541.
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2023 | Journal Article | LibreCat-ID: 45764 |
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.
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2023 | Journal Article | LibreCat-ID: 47997 |
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.
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2023 | Journal Article | LibreCat-ID: 49634
Ruiz Alvarado, Isaac Azahel, et al. “Structural Fingerprints in the Reflectance Anisotropy of AlInP(001).” Physical Review B, vol. 108, no. 4, 045410, American Physical Society (APS), 2023, doi:10.1103/physrevb.108.045410.
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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.
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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.
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2022 | Journal Article | LibreCat-ID: 33484 |
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.
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2022 | Journal Article | LibreCat-ID: 26627 |
Neufeld, Sergej, et al. “Quasiparticle Energies and Optical Response of RbTiOPO4 and KTiOAsO4.” Journal of Physics: Materials, vol. 5, no. 1, 015002, IOP Publishing, 2022, doi:10.1088/2515-7639/ac3384.
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2022 | Journal Article | LibreCat-ID: 37656
Glahn, Luis Joel, et al. “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties.” Physica Status Solidi (b), vol. 259, no. 11, 2200308, Wiley, 2022, doi:10.1002/pssb.202200308.
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2022 | Journal Article | LibreCat-ID: 37710
Ruiz Alvarado, Isaac Azahel, and Wolf Gero Schmidt. “Water/InP(001) from Density Functional Theory.” ACS Omega, vol. 7, no. 23, American Chemical Society (ACS), 2022, pp. 19355–64, doi:10.1021/acsomega.2c00948.
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2022 | Journal Article | LibreCat-ID: 37681
Moritz, Dominik Christian, et al. “P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water.” ACS Applied Materials & Interfaces, vol. 14, no. 41, American Chemical Society (ACS), 2022, pp. 47255–61, doi:10.1021/acsami.2c13352.
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2022 | Journal Article | LibreCat-ID: 37714
Karmo, Marsel, et al. “Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen.” ACS Omega, vol. 7, no. 6, American Chemical Society (ACS), 2022, pp. 5064–68, doi:10.1021/acsomega.1c06019.
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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.
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2022 | Journal Article | LibreCat-ID: 33965 |
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.
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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.
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2022 | Journal Article | LibreCat-ID: 44088 |
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.
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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.
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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.
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2021 | Journal Article | LibreCat-ID: 21946 |
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.
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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.
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2021 | Journal Article | LibreCat-ID: 22310
Neufeld, Sergej, et al. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.” Physical Review Materials, 2021, doi:10.1103/physrevmaterials.5.064407.
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2021 | Journal Article | LibreCat-ID: 22008
Plaickner, Julian, et al. “Surface Localized Phonon Modes at the Si(553)-Au Nanowire System.” Physical Review B, 2021, doi:10.1103/physrevb.103.115441.
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2021 | Journal Article | LibreCat-ID: 40244
Meier, Lukas, and Wolf Gero Schmidt. “GaInP/AlInP(001) Interfaces from Density Functional Theory.” Physica Status Solidi (b), vol. 259, no. 1, 2100462, Wiley, 2021, doi:10.1002/pssb.202100462.
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2021 | Journal Article | LibreCat-ID: 22009
Ruiz Alvarado, Isaac Azahel, et al. “InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory.” ACS Omega, 2021, pp. 6297–304, doi:10.1021/acsomega.0c06019.
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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.
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2021 | Journal Article | LibreCat-ID: 23418 |
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.
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2020 | Journal Article | LibreCat-ID: 40233
Meier, Lukas, et al. “Band Alignment at Ga x In 1– x P/Al y In 1– y P Alloy Interfaces from Hybrid Density Functional Theory Calculations.” Physica Status Solidi (b), vol. 258, no. 2, 2000463, Wiley, 2020, doi:10.1002/pssb.202000463.
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2020 | Journal Article | LibreCat-ID: 17067
Speiser, Eugen, et al. “Vibrational Raman Spectroscopy on Adsorbate-Induced Low-Dimensional Surface Structures.” Surface Science Reports, vol. 75, no. 1, 100480, 2020, doi:10.1016/j.surfrep.2020.100480.
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2020 | Journal Article | LibreCat-ID: 19190 |
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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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2020 | Journal Article | LibreCat-ID: 19189 |
Badalov, Sabuhi, et al. “Photocatalytic Properties of Graphene‐supported Titania Clusters from Density‐functional Theory.” Journal of Computational Chemistry, Willey, 2020, pp. 1921–30, doi:10.1002/jcc.26363.
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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.
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2019 | Journal Article | LibreCat-ID: 10014 |
Schmidt, Falko, et al. “Quasiparticle and Excitonic Effects in the Optical Response of KNbO3.” Physical Review Materials, vol. 3, no. 5, 054401, American Physical Society, 2019, doi:10.1103/PhysRevMaterials.3.054401.
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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.
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2019 | Journal Article | LibreCat-ID: 10015
Dues, Christof, et al. “Water Splitting Reaction at Polar Lithium Niobate Surfaces.” ACS Omega, 2019, pp. 3850–59, doi:10.1021/acsomega.8b03271.
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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.
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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.
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2018 | Journal Article | LibreCat-ID: 13407
Naumova, Maria, et al. “Structural Dynamics upon Photoexcitation-Induced Charge Transfer in a Dicopper(i)–Disulfide Complex.” Physical Chemistry Chemical Physics, 2018, pp. 6274–86, doi:10.1039/c7cp04880g.
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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.
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2018 | Journal Article | LibreCat-ID: 13410 |
Friedrich, Michael, et al. “Erratum: Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory [Phys. Rev. Materials 1, 034401 (2017)].” Physical Review Materials, vol. 2, no. 1, 019902, American Physical Society, 2018, doi:10.1103/PhysRevMaterials.2.019902.
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2018 | Journal Article | LibreCat-ID: 13411
Halbig, B., et al. “Vibrational Properties of the Au-(3×3)/Si(111) Surface Reconstruction.” Physical Review B, vol. 97, no. 3, 2018, doi:10.1103/physrevb.97.035412.
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2018 | Journal Article | LibreCat-ID: 13413
Seino, Kaori, et al. “Temperature Stabilizes Rough Au/Ge(001) Surface Reconstructions.” Surface Science, vol. 667, 2018, pp. 101–04, doi:10.1016/j.susc.2017.10.005.
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2018 | Journal Article | LibreCat-ID: 13430
Lichtenstein, T., et al. “Probing Quasi-One-Dimensional Band Structures by Plasmon Spectroscopy.” Physical Review B, vol. 97, no. 16, 2018, doi:10.1103/physrevb.97.165421.
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