Meier, Armin, et al. “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation.”10.1002/chem.202203541__Chemistry – A European Journal, vol. 29, no. 22, Wiley, 2023, p. e202203541, doi:10.1002/chem.202203541.
LibreCat: /record/43827
DOI: 10.1002/chem.202203541

Ruiz Alvarado, Isaac Azahel, et al. “Structural Fingerprints in the Reflectance Anisotropy of AlInP(001).”10.1103/physrevb.108.045410__Physical Review B, vol. 108, no. 4, 045410, American Physical Society (APS), 2023, doi:10.1103/physrevb.108.045410.
LibreCat: /record/49634
DOI: 10.1103/physrevb.108.045410

Schmidt, Falko, et al. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.”10.3390/books978-3-0365-3339-1__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: /record/30288
DOI: 10.3390/books978-3-0365-3339-1

Krenz, Marvin, et al. “Bound Polaron Formation in Lithium Niobate from Ab Initio Molecular Dynamics.”10.1007/s00339-022-05577-y__Applied Physics A, vol. 128, Springer Science and Business Media LLC, 2022, p. 480, doi:10.1007/s00339-022-05577-y.
LibreCat: /record/37711
DOI: 10.1007/s00339-022-05577-y

Padberg, Laura, et al. “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking.”10.3390/cryst12101359__Crystals, vol. 12, 2022, p. 1359, doi:10.3390/cryst12101359.
LibreCat: /record/33484
DOI: 10.3390/cryst12101359

Neufeld, Sergej, et al. “Quasiparticle Energies and Optical Response of RbTiOPO4 and KTiOAsO4.”10.1088/2515-7639/ac3384__Journal of Physics: Materials, vol. 5, no. 1, 015002, IOP Publishing, 2022, doi:10.1088/2515-7639/ac3384.
LibreCat: /record/26627
DOI: 10.1088/2515-7639/ac3384
WoS: 000721060500001

Glahn, Luis Joel, et al. “Clean and HydrogenAdsorbed AlInP(001) Surfaces: Structures and Electronic Properties.”10.1002/pssb.202200308__Physica Status Solidi (b), vol. 259, no. 11, 2200308, Wiley, 2022, doi:10.1002/pssb.202200308.
LibreCat: /record/37656
DOI: 10.1002/pssb.202200308

Ruiz Alvarado, Isaac Azahel, and Wolf Gero Schmidt. “Water/InP(001) from Density Functional Theory.”10.1021/acsomega.2c00948__ACS Omega, vol. 7, no. 23, American Chemical Society (ACS), 2022, pp. 19355–64, doi:10.1021/acsomega.2c00948.
LibreCat: /record/37710
DOI: 10.1021/acsomega.2c00948

Moritz, Dominik Christian, et al. “P-Terminated InP(001) Surfaces: Surface Band Bending and Reactivity to Water.”10.1021/acsami.2c13352__ACS Applied Materials &;amp; Interfaces, vol. 14, no. 41, American Chemical Society (ACS), 2022, pp. 47255–61, doi:10.1021/acsami.2c13352.
LibreCat: /record/37681
DOI: 10.1021/acsami.2c13352

Karmo, Marsel, et al. “Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen.”10.1021/acsomega.1c06019__ACS Omega, vol. 7, no. 6, American Chemical Society (ACS), 2022, pp. 5064–68, doi:10.1021/acsomega.1c06019.
LibreCat: /record/37714
DOI: 10.1021/acsomega.1c06019

Murzakhanov, Fadis F., et al. “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in HBN.”10.1021/acs.nanolett.1c04610__Nano Letters, vol. 22, no. 7, American Chemical Society (ACS), 2022, pp. 2718–24, doi:10.1021/acs.nanolett.1c04610.
LibreCat: /record/37713
DOI: 10.1021/acs.nanolett.1c04610

Bocchini, Adriana, et al. “Electrochemical Performance of KTiOAsO_4 (KTA) in Potassium-Ion Batteries from Density-Functional Theory.”10.1103/PhysRevMaterials.6.105401__Phys. Rev. Materials, vol. 6, American Physical Society, 2022, p. 105401, doi:10.1103/PhysRevMaterials.6.105401.
LibreCat: /record/33965
DOI: 10.1103/PhysRevMaterials.6.105401

Bocchini, Adriana, et al. “Oxygen Vacancies in KTiOPO_4: Optical Absorption from Hybrid DFT.”10.1103/PhysRevB.105.205118__Phys. Rev. B, vol. 105, American Physical Society, 2022, p. 205118, doi:10.1103/PhysRevB.105.205118.
LibreCat: /record/31254
DOI: 10.1103/PhysRevB.105.205118

Schmidt, Falko, et al. “A Density-Functional Theory Study of Hole and Defect-Bound Exciton Polarons in Lithium Niobate.”10.3390/cryst12111586__Crystals, vol. 12, no. 11, 1586, MDPI AG, 2022, doi:10.3390/cryst12111586.
LibreCat: /record/44088
DOI: 10.3390/cryst12111586
WoS: 000895837200001

Jurgen von Bardeleben, Hans, et al. “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC.”10.1021/acs.nanolett.1c02564__Nano Letters, vol. 21, no. 19, American Chemical Society (ACS), 2021, pp. 8119–25, doi:10.1021/acs.nanolett.1c02564.
LibreCat: /record/29747
DOI: 10.1021/acs.nanolett.1c02564

Slawig, Diana, et al. “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene.”10.1021/acs.jpcc.1c06320__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: /record/29748
DOI: 10.1021/acs.jpcc.1c06320

Jain, Mitisha, et al. “Adatom Mediated Adsorption of            &;scp&;Nheterocyclic&;/Scp&;            Carbenes on Cu(111) and Au(111).”10.1002/jcc.26801__Journal of Computational Chemistry, vol. 43, no. 6, Wiley, 2021, pp. 413–20, doi:10.1002/jcc.26801.
LibreCat: /record/40250
DOI: 10.1002/jcc.26801

Schmidt, Falko, et al. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.”10.3390/cryst11050542__Crystals, vol. 11, MDPI, 2021, p. 542, doi:10.3390/cryst11050542.
LibreCat: /record/21946
DOI: 10.3390/cryst11050542
WoS: 000653822700001

Murzakhanov, F. F., et al. “Hyperfine and Nuclear Quadrupole Splitting of the NV Ground State in 4H-SiC.”10.1103/physrevb.103.245203__Physical Review B, vol. 103, American Physical Society (APS), 2021, p. 245203, doi:10.1103/physrevb.103.245203.
LibreCat: /record/29749
DOI: 10.1103/physrevb.103.245203

Aldahhak, Hazem, et al. “Electronic Structure of the Si(111)3×3B Surface from Theory and Photoemission Spectroscopy.”10.1103/physrevb.103.035303__Physical Review B, vol. 103, 2021, p. 035303, doi:10.1103/physrevb.103.035303.
LibreCat: /record/22010
DOI: 10.1103/physrevb.103.035303

Nguyen, T. T. Nhung, et al. “Impact of Screening and Relaxation on Weakly Coupled Two-Dimensional Heterostructures.”10.1103/physrevb.103.l201408__Physical Review B, vol. 103, 2021, p. L201408, doi:10.1103/physrevb.103.l201408.
LibreCat: /record/22881
DOI: 10.1103/physrevb.103.l201408

Neufeld, Sergej, et al. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.”10.1103/physrevmaterials.5.064407__Physical Review Materials, 2021, doi:10.1103/physrevmaterials.5.064407.
LibreCat: /record/22310
DOI: 10.1103/physrevmaterials.5.064407

Plaickner, Julian, et al. “Surface Localized Phonon Modes at the Si(553)-Au Nanowire System.”10.1103/physrevb.103.115441__Physical Review B, 2021, doi:10.1103/physrevb.103.115441.
LibreCat: /record/22008
DOI: 10.1103/physrevb.103.115441

Meier, Lukas, and Wolf Gero Schmidt. “GaInP/AlInP(001) Interfaces from Density Functional Theory.”10.1002/pssb.202100462__Physica Status Solidi (b), vol. 259, no. 1, 2100462, Wiley, 2021, doi:10.1002/pssb.202100462.
LibreCat: /record/40244
DOI: 10.1002/pssb.202100462

Ruiz Alvarado, Isaac Azahel, et al. “InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory.”10.1021/acsomega.0c06019__ACS Omega, 2021, pp. 6297–304, doi:10.1021/acsomega.0c06019.
LibreCat: /record/22009
DOI: 10.1021/acsomega.0c06019

Franz, Martin, et al. “Controlled Growth of Ordered Monolayers of N-Heterocyclic Carbenes on Silicon.”10.1038/s41557-021-00721-2__Nature Chemistry, 2021, pp. 828–35, doi:10.1038/s41557-021-00721-2.
LibreCat: /record/24975
DOI: 10.1038/s41557-021-00721-2

Kozub, Agnieszka L., et al. “Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.”10.1103/PhysRevB.104.174110__Physical Review B, vol. 104, American Physical Society, 2021, p. 174110, doi:10.1103/PhysRevB.104.174110.
LibreCat: /record/23418
DOI: 10.1103/PhysRevB.104.174110
WoS: 000720931400007
arXiv: 2106.01145

Meier, Lukas, et al. “Band Alignment at Ga            <sub>              x            </sub>            In            <sub>              1–              x            </sub>            P/Al            <sub>              y            </sub>            In            <sub>              1–              y            </sub>            P Alloy Interfaces from Hybrid Density Functional Theory Calculations.”10.1002/pssb.202000463__Physica Status Solidi (b), vol. 258, no. 2, 2000463, Wiley, 2020, doi:10.1002/pssb.202000463.
LibreCat: /record/40233
DOI: 10.1002/pssb.202000463

Speiser, Eugen, et al. “Vibrational Raman Spectroscopy on Adsorbate-Induced Low-Dimensional Surface Structures.”10.1016/j.surfrep.2020.100480__Surface Science Reports, vol. 75, no. 1, 100480, 2020, doi:10.1016/j.surfrep.2020.100480.
LibreCat: /record/17067
DOI: 10.1016/j.surfrep.2020.100480

Schmidt, Falko, et al. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.”10.1103/PhysRevResearch.2.043002__Physical Review Research, vol. 2, no. 4, 043002, American Physical Society, 2020, doi:10.1103/PhysRevResearch.2.043002.
LibreCat: /record/19190
DOI: 10.1103/PhysRevResearch.2.043002
WoS: 000604206300002

Rosenthal, Marta, et al. “A Photoredox Catalysed Heck Reaction via Hole Transfer from a Ru(Ii)-Bis(Terpyridine) Complex to Graphene Oxide.”10.1039/d0ra08749a__RSC Advances, vol. 10, no. 70, Royal Society of Chemistry (RSC), 2020, pp. 42930–37, doi:10.1039/d0ra08749a.
LibreCat: /record/29744
DOI: 10.1039/d0ra08749a

Aldahhak, Hazem, et al. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.”10.1021/acs.jpcc.9b11116__The Journal of Physical Chemistry C, no. 124, 2020, pp. 6090–102, doi:10.1021/acs.jpcc.9b11116.
LibreCat: /record/17066
DOI: 10.1021/acs.jpcc.9b11116

Braun, Christian, et al. “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces.”10.1103/physrevlett.124.146802__Physical Review Letters, vol. 124, no. 14, 2020, doi:10.1103/physrevlett.124.146802.
LibreCat: /record/17068
DOI: 10.1103/physrevlett.124.146802

Biktagirov, Timur, et al. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.”10.1103/physrevresearch.2.022024__Physical Review Research, vol. 2, no. 2, 2020, doi:10.1103/physrevresearch.2.022024.
LibreCat: /record/17069
DOI: 10.1103/physrevresearch.2.022024

Biktagirov, Timur, et al. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.”10.1103/physrevresearch.2.022024__Physical Review Research, 2020, doi:10.1103/physrevresearch.2.022024.
LibreCat: /record/19194
DOI: 10.1103/physrevresearch.2.022024

Niederhausen, Jens, et al. “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon.”10.1021/acs.langmuir.0c01154__Langmuir, 2020, pp. 9099–113, doi:10.1021/acs.langmuir.0c01154.
LibreCat: /record/19193
DOI: 10.1021/acs.langmuir.0c01154

Krenz, Marvin, et al. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.”10.1021/acsomega.0c03483__ACS Omega, 2020, pp. 24057–63, doi:10.1021/acsomega.0c03483.
LibreCat: /record/19654
DOI: 10.1021/acsomega.0c03483

von Bardeleben, H. J., et al. “Carbon Vacancy-Related Centers in &;mml:Math Xmlns:Mml="http://Www..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..Org/1998/Math/MathML"&;&;mml:Mi&;U&;/Mml:Mi&;&;/Mml:Math&; Properties and Structural Transformation.”10.1103/physrevb.101.184108__Physical Review B, vol. 101, no. 18, 184108, American Physical Society (APS), 2020, doi:10.1103/physrevb.101.184108.
LibreCat: /record/40444
DOI: 10.1103/physrevb.101.184108

Navickas, Marius, et al. “Electron Paramagnetic Resonance Study of Ferroelectric Phase Transition and Dynamic Effects in a Mn2+ Doped [N][Zn(HCOO)3] Hybrid Formate Framework.”10.1039/d0cp01612h__Physical Chemistry Chemical Physics, vol. 22, 2020, pp. 8513–21, doi:10.1039/d0cp01612h.
LibreCat: /record/17070
DOI: 10.1039/d0cp01612h

Biktagirov, Timur, and Uwe Gerstmann. “Spin-Orbit Driven Electrical Manipulation of the Zero-Field Splitting in High-Spin Centers in Solids.”10.1103/physrevresearch.2.023071__Physical Review Research, vol. 2, no. 2, 023071, American Physical Society (APS), 2020, doi:10.1103/physrevresearch.2.023071.
LibreCat: /record/29745
DOI: 10.1103/physrevresearch.2.023071

Badalov, Sabuhi, et al. “Photocatalytic Properties of            Graphenesupported            Titania Clusters from            Densityfunctional            Theory.”10.1002/jcc.26363__Journal of Computational Chemistry, Willey, 2020, pp. 1921–30, doi:10.1002/jcc.26363.
LibreCat: /record/19189
DOI: 10.1002/jcc.26363

Bocchini, Adriana, et al. “Understanding Gray Track Formation in KTP: Ti^3+ Centers Studied from First Principles.”10.1103/PhysRevMaterials.4.124402__Phys. Rev. Materials, vol. 4, American Physical Society, 2020, p. 124402, doi:10.1103/PhysRevMaterials.4.124402.
LibreCat: /record/20682
DOI: 10.1103/PhysRevMaterials.4.124402

Schmidt, Falko, et al. “Quasiparticle and Excitonic Effects in the Optical Response of KNbO3.”10.1103/PhysRevMaterials.3.054401__Physical Review Materials, vol. 3, no. 5, 054401, American Physical Society, 2019, doi:10.1103/PhysRevMaterials.3.054401.
LibreCat: /record/10014
DOI: 10.1103/PhysRevMaterials.3.054401
WoS: 000467044000003

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.”10.1103/physrevb.99.155107__Physical Review B, vol. 99, no. 15, 155107, American Physical Society (APS), 2019, doi:10.1103/physrevb.99.155107.
LibreCat: /record/29746
DOI: 10.1103/physrevb.99.155107

Dues, Christof, et al. “Water Splitting Reaction at Polar Lithium Niobate Surfaces.”10.1021/acsomega.8b03271__ACS Omega, 2019, pp. 3850–59, doi:10.1021/acsomega.8b03271.
LibreCat: /record/10015
DOI: 10.1021/acsomega.8b03271

Neufeld, Sergej, et al. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.”10.1088/2515-7639/ab29ba__Journal of Physics: Materials, vol. 2, IOP Publishing, 2019, p. 045003, doi:10.1088/2515-7639/ab29ba.
LibreCat: /record/13365
DOI: 10.1088/2515-7639/ab29ba
WoS: 000560410300003

Bocchini, Adriana, et al. “Oxygen and Potassium Vacancies in KTP Calculated from First Principles.”10.1088/1361-648x/ab295c__Journal of Physics: Condensed Matter, vol. 31, 2019, p. 385401, doi:10.1088/1361-648x/ab295c.
LibreCat: /record/13429
DOI: 10.1088/1361-648x/ab295c

Naumova, Maria, et al. “Structural Dynamics upon Photoexcitation-Induced Charge Transfer in a Dicopper(i)–Disulfide Complex.”10.1039/c7cp04880g__Physical Chemistry Chemical Physics, 2018, pp. 6274–86, doi:10.1039/c7cp04880g.
LibreCat: /record/13407
DOI: 10.1039/c7cp04880g

Lichtenstein, T., et al. “Probing Quasi-One-Dimensional Band Structures by Plasmon Spectroscopy.”10.1103/physrevb.97.165421__Physical Review B, vol. 97, no. 16, 2018, doi:10.1103/physrevb.97.165421.
LibreCat: /record/13408
DOI: 10.1103/physrevb.97.165421

Biktagirov, Timur, et al. “Calculation of Spin-Spin Zero-Field Splitting within Periodic Boundary Conditions: Towards All-Electron Accuracy.”10.1103/physrevb.97.115135__Physical Review B, vol. 97, no. 11, 2018, doi:10.1103/physrevb.97.115135.
LibreCat: /record/13409
DOI: 10.1103/physrevb.97.115135

Friedrich, Michael, et al. “Erratum: Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory [Phys. Rev. Materials 1, 034401 (2017)].”10.1103/PhysRevMaterials.2.019902__Physical Review Materials, vol. 2, no. 1, 019902, American Physical Society, 2018, doi:10.1103/PhysRevMaterials.2.019902.
LibreCat: /record/13410
DOI: 10.1103/PhysRevMaterials.2.019902
WoS: 000419778500006

Halbig, B., et al. “Vibrational Properties of the Au-(3×3)/Si(111) Surface Reconstruction.”10.1103/physrevb.97.035412__Physical Review B, vol. 97, no. 3, 2018, doi:10.1103/physrevb.97.035412.
LibreCat: /record/13411
DOI: 10.1103/physrevb.97.035412

Seino, Kaori, et al. “Temperature Stabilizes Rough Au/Ge(001) Surface Reconstructions.”10.1016/j.susc.2017.10.005__Surface Science, vol. 667, 2018, pp. 101–04, doi:10.1016/j.susc.2017.10.005.
LibreCat: /record/13413
DOI: 10.1016/j.susc.2017.10.005

Lichtenstein, T., et al. “Probing Quasi-One-Dimensional Band Structures by Plasmon Spectroscopy.”10.1103/physrevb.97.165421__Physical Review B, vol. 97, no. 16, 2018, doi:10.1103/physrevb.97.165421.
LibreCat: /record/13430
DOI: 10.1103/physrevb.97.165421

Esser, Norbert, and Wolf Gero Schmidt. “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution.”10.1002/pssb.201800314__Physica Status Solidi (b), no. 256, 1800314, 2018, doi:10.1002/pssb.201800314.
LibreCat: /record/17065
DOI: 10.1002/pssb.201800314

Schmidt, Claudia, et al. “Signatures of Transient Wannier-Stark Localization in Bulk Gallium Arsenide.”10.1038/s41467-018-05229-x__Nature Communications, vol. 9, 2890, 2018, doi:10.1038/s41467-018-05229-x.
LibreCat: /record/10018
DOI: 10.1038/s41467-018-05229-x

Müller, Patrick, et al. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.”10.1002/jcc.25641__Journal of Computational Chemistry, 2018, pp. 712–16, doi:10.1002/jcc.25641.
LibreCat: /record/13405
DOI: 10.1002/jcc.25641

Mamiyev, Z., et al. “Plasmon Spectroscopy: Robust Metallicity of Au Wires on Si(557) upon Oxidation.”10.1103/physrevmaterials.2.066002__Physical Review Materials, vol. 2, no. 6, 2018, doi:10.1103/physrevmaterials.2.066002.
LibreCat: /record/13406
DOI: 10.1103/physrevmaterials.2.066002

Biktagirov, Timur, et al. “Polytypism Driven Zero-Field Splitting of Silicon Vacancies in 6H-SiC.”10.1103/physrevb.98.195204__Physical Review B, vol. 98, no. 19, 2018, doi:10.1103/physrevb.98.195204.
LibreCat: /record/13403
DOI: 10.1103/physrevb.98.195204

Braun, Christian, et al. “Spin Pairing versus Spin Chains at Si(553)-Au Surfaces.”10.1103/physrevb.98.121402__Physical Review B, vol. 98, no. 12, 2018, doi:10.1103/physrevb.98.121402.
LibreCat: /record/13404
DOI: 10.1103/physrevb.98.121402

Riefer, Arthur, et al. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.”10.1088/1361-648x/aa6b2a__Journal of Physics: Condensed Matter, vol. 29, no. 21, 215702, IOP Publishing, 2017, doi:10.1088/1361-648x/aa6b2a.
LibreCat: /record/7481
DOI: 10.1088/1361-648x/aa6b2a
WoS: 000400093100001
PMID: 28374685

Konieczna, Dagny D., et al. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution Reaction.”10.1016/j.tet.2017.11.053__Tetrahedron, 2017, pp. 142–49, doi:10.1016/j.tet.2017.11.053.
LibreCat: /record/13412
DOI: 10.1016/j.tet.2017.11.053

Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation for the Second-Harmonic Generation in Zn Chalcogenides.”10.1103/physrevb.96.235206__Physical Review B, vol. 96, no. 23, 2017, doi:10.1103/physrevb.96.235206.
LibreCat: /record/13414
DOI: 10.1103/physrevb.96.235206

Braun, Christian, et al. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.”10.1103/physrevmaterials.1.055002__Physical Review Materials, vol. 1, no. 5, 2017, doi:10.1103/physrevmaterials.1.055002.
LibreCat: /record/13415
DOI: 10.1103/physrevmaterials.1.055002

Friedrich, Michael, et al. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.”10.1103/PhysRevMaterials.1.054406__Physical Review Materials, vol. 1, no. 5, 054406, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.054406.
LibreCat: /record/13416
DOI: 10.1103/PhysRevMaterials.1.054406
WoS: 000416586100003

Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.”10.1002/jcc.24878__Journal of Computational Chemistry, 2017, pp. 2276–82, doi:10.1002/jcc.24878.
LibreCat: /record/13417
DOI: 10.1002/jcc.24878

Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.”10.1088/1361-648x/aa818d__Journal of Physics: Condensed Matter, 413001, 2017, doi:10.1088/1361-648x/aa818d.
LibreCat: /record/13418
DOI: 10.1088/1361-648x/aa818d

Frigge, T., et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.”10.1038/nature21432__Nature, vol. 544, 2017, pp. 207–11, doi:10.1038/nature21432.
LibreCat: /record/13419
DOI: 10.1038/nature21432

Nozaki, Daijiro, and Wolf Gero Schmidt. “Current Density Analysis of Electron Transport through Molecular Wires in Open Quantum Systems.”10.1002/jcc.24812__Journal of Computational Chemistry, vol. 38, 2017, pp. 1685–92, doi:10.1002/jcc.24812.
LibreCat: /record/13420
DOI: 10.1002/jcc.24812

Landmann, M., et al. “Understanding Band Alignments in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGxN/AlyGyNcomposites.”10.1103/physrevb.95.155310__Physical Review B, vol. 95, no. 15, 2017, doi:10.1103/physrevb.95.155310.
LibreCat: /record/13421
DOI: 10.1103/physrevb.95.155310

Witte, Matthias, et al. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives: Confining Electrons on a Torus.”10.1002/jcc.24798__Journal of Computational Chemistry, 2017, pp. 1752–61, doi:10.1002/jcc.24798.
LibreCat: /record/13422
DOI: 10.1002/jcc.24798

Tebi, Stefano, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.”10.1021/acsnano.7b00766__ACS Nano, 2017, pp. 3383–91, doi:10.1021/acsnano.7b00766.
LibreCat: /record/13423
DOI: 10.1021/acsnano.7b00766

Aldahhak, Hazem, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.”10.1021/acs.jpcc.6b09935__The Journal of Physical Chemistry C, vol. 121, 2017, pp. 2192–200, doi:10.1021/acs.jpcc.6b09935.
LibreCat: /record/13424
DOI: 10.1021/acs.jpcc.6b09935

Rohrmüller, M., et al. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.”10.1103/physrevb.95.125310__Physical Review B, vol. 95, no. 12, 2017, doi:10.1103/physrevb.95.125310.
LibreCat: /record/13425
DOI: 10.1103/physrevb.95.125310

Edler, F., et al. “Tuning the Conductivity along Atomic Chains by Selective Chemisorption.”10.1103/physrevb.95.125409__Physical Review B, vol. 95, no. 12, 2017, doi:10.1103/physrevb.95.125409.
LibreCat: /record/13426
DOI: 10.1103/physrevb.95.125409

Nozaki, Daijiro, et al. “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing.”10.1021/acs.jpclett.6b02989__The Journal of Physical Chemistry Letters, 2017, pp. 727–32, doi:10.1021/acs.jpclett.6b02989.
LibreCat: /record/13427
DOI: 10.1021/acs.jpclett.6b02989

Friedrich, Michael, et al. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.”10.1103/PhysRevMaterials.1.034401__Physical Review Materials, vol. 1, no. 3, 034401, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.034401.
LibreCat: /record/10021
DOI: 10.1103/PhysRevMaterials.1.034401
WoS: 000416562300001

Schmidt, Falko, et al. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.”10.1155/2017/3981317__Advances in Materials Science and Engineering, vol. 2017, 3981317, Hindawi, 2017, doi:10.1155/2017/3981317.
LibreCat: /record/10023
DOI: 10.1155/2017/3981317
WoS: 000394873300001

Giannozzi, P., et al. “Advanced Capabilities for Materials Modelling with Quantum ESPRESSO.”10.1088/1361-648x/aa8f79__Journal of Physics: Condensed Matter, vol. 29, no. 46, 465901, 2017, doi:10.1088/1361-648x/aa8f79.
LibreCat: /record/13803
DOI: 10.1088/1361-648x/aa8f79

Liebhaber, M., et al. “Vibration Eigenmodes of the Au-(5×2)/Si(111) Surface Studied by Raman Spectroscopy and First-Principles Calculations.”10.1103/physrevb.94.235304__Physical Review B, vol. 94, no. 23, 2016, doi:10.1103/physrevb.94.235304.
LibreCat: /record/13458
DOI: 10.1103/physrevb.94.235304

Paulheim, A., et al. “Surface Induced Vibrational Modes in the Fluorescence Spectra of PTCDA Adsorbed on the KCl(100) and NaCl(100) Surfaces.”10.1039/c6cp05661j__Physical Chemistry Chemical Physics, vol. 18, 2016, pp. 32891–902, doi:10.1039/c6cp05661j.
LibreCat: /record/13459
DOI: 10.1039/c6cp05661j

Riefer, Arthur, et al. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.”10.1103/PhysRevB.93.075205__Physical Review B, vol. 93, no. 7, 075205, American Physical Society, 2016, doi:10.1103/PhysRevB.93.075205.
LibreCat: /record/10024
DOI: 10.1103/PhysRevB.93.075205
WoS: 000370794800004

Friedrich, Michael, et al. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.”10.1002/pssb.201552576__Physica Status Solidi B, vol. 253, no. 4, Wiley-VCH, 2016, pp. 683–89, doi:10.1002/pssb.201552576.
LibreCat: /record/10025
DOI: 10.1002/pssb.201552576
WoS: 000374142500015

Timmer, F., et al. “Strain-Induced Quasi-One-Dimensional Rare-Earth Silicide Structures on Si(111).”10.1103/physrevb.94.205431__Physical Review B, vol. 94, no. 20, 2016, doi:10.1103/physrevb.94.205431.
LibreCat: /record/13475
DOI: 10.1103/physrevb.94.205431

Vollmers, Nora Jenny, et al. “Experimental and Theoretical High-Energy-Resolution X-Ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State.”10.1021/acs.inorgchem.6b01704__Inorganic Chemistry, vol. 55, 2016, pp. 11694–706, doi:10.1021/acs.inorgchem.6b01704.
LibreCat: /record/13476
DOI: 10.1021/acs.inorgchem.6b01704

Witte, Matthias, et al. “Optical Response of the Cu2diamond Core in Cu2II(NGuaS)2Cl2.”10.1002/jcc.24439__Journal of Computational Chemistry, vol. 37, no. 23–24, 2016, pp. 2181–92, doi:10.1002/jcc.24439.
LibreCat: /record/13477
DOI: 10.1002/jcc.24439

Speiser, E., et al. “Surface Vibrational Raman Modes of In:Si(111)(4×1)and(8×2)Nanowires.”10.1103/physrevb.94.075417__Physical Review B, vol. 94, no. 7, 2016, doi:10.1103/physrevb.94.075417.
LibreCat: /record/13478
DOI: 10.1103/physrevb.94.075417

Lücke, Andreas, et al. “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase HT Calculated from First Principles.”10.1021/acs.jpcb.6b03598__The Journal of Physical Chemistry B, vol. 120, 2016, pp. 5572–80, doi:10.1021/acs.jpcb.6b03598.
LibreCat: /record/13479
DOI: 10.1021/acs.jpcb.6b03598

Paulheim, A., et al. “Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces.”10.1021/acs.jpcc.6b01956__The Journal of Physical Chemistry C, vol. 10, 2016, pp. 11926–37, doi:10.1021/acs.jpcc.6b01956.
LibreCat: /record/13480
DOI: 10.1021/acs.jpcc.6b01956

Jeckelmann, Eric, et al. “Grand Canonical Peierls Transition in In/Si(111).”10.1103/physrevb.93.241407__Physical Review B, vol. 93, no. 24, 2016, doi:10.1103/physrevb.93.241407.
LibreCat: /record/13481
DOI: 10.1103/physrevb.93.241407

Sanna, S., et al. “Rare-Earth Silicide Thin Films on the Si(111) Surface.”10.1103/physrevb.93.195407__Physical Review B, vol. 93, no. 19, 2016, doi:10.1103/physrevb.93.195407.
LibreCat: /record/13485
DOI: 10.1103/physrevb.93.195407

Witte, M., et al. “Density Functional Theory of the CuA-like Cu2 Diamond Core in Cu 2II(NGuaS)2Cl2.”10.1002/jcc.24289__Journal of Computational Chemistry, vol. 37, 2016, pp. 1005–18, doi:10.1002/jcc.24289.
LibreCat: /record/13487
DOI: 10.1002/jcc.24289

Miccoli, I., et al. “Atomic Size Effects Studied by Transport in Single Silicide Nanowires.”10.1103/physrevb.93.125412__Physical Review B, 2016, doi:10.1103/physrevb.93.125412.
LibreCat: /record/13488
DOI: 10.1103/physrevb.93.125412

Schöfberger, Wolfgang, et al. “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water.”10.1002/anie.201508404__Angewandte Chemie International Edition, 2016, pp. 2350–55, doi:10.1002/anie.201508404.
LibreCat: /record/13491
DOI: 10.1002/anie.201508404

Tebi, Stefano, et al. “Manipulation Resolves Non-Trivial Structure of Corrole Monolayer on Ag(111).”10.1088/0957-4484/27/2/025704__Nanotechnology, vol. 27, 025704, 2016, doi:10.1088/0957-4484/27/2/025704.
LibreCat: /record/13492
DOI: 10.1088/0957-4484/27/2/025704

Paulheim, A., et al. “Surface Induced Vibrational Modes in the Fluorescence Spectra of PTCDA Adsorbed on the KCl(100) and NaCl(100) Surfaces.”10.1039/c6cp05661j__Physical Chemistry Chemical Physics, vol. 18, 2016, pp. 32891–902, doi:10.1039/c6cp05661j.
LibreCat: /record/13815
DOI: 10.1039/c6cp05661j

Yeom, Han Woong, et al. “Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array.”10.1021/acsnano.5b05925__ACS Nano, vol. 10, 2016, pp. 810–14, doi:10.1021/acsnano.5b05925.
LibreCat: /record/13816
DOI: 10.1021/acsnano.5b05925

Rüsing, Michael, et al. “Vibrational Properties of LiNb1xTaxO3 Mixed Crystals.”10.1103/physrevb.93.184305__Physical Review B, 2016, doi:10.1103/physrevb.93.184305.
LibreCat: /record/10026
DOI: 10.1103/physrevb.93.184305

Friedrich, Michael, et al. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.”10.1088/0953-8984/27/38/385402__Journal of Physics: Condensed Matter, vol. 27, no. 38, 385402, IOP Publishing, 2015, doi:10.1088/0953-8984/27/38/385402.
LibreCat: /record/10030
DOI: 10.1088/0953-8984/27/38/385402
WoS: 000362549700004
PMID: 26337951

Müllegger, Stefan, et al. “Mechanism for Nuclear and Electron Spin Excitation by Radio Frequency Current.”10.1103/physrevb.92.220418__Physical Review B, vol. 92, no. 22, 2015, doi:10.1103/physrevb.92.220418.
LibreCat: /record/13493
DOI: 10.1103/physrevb.92.220418