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343 Publications
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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| DOI
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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| DOI
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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| DOI
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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| DOI
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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| DOI
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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