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