Badalov, S., Bocchini, A., Wilhelm, R., Kozub, A. L., Gerstmann, U., &; Schmidt, W. G. (n.d.). Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT. Materials Research Express.https://doi.org/10.1088/2053-1591/ace0fa 
LibreCat: /record/45764
DOI: 10.1088/2053-1591/ace0fa

Padberg, L., Quiring, V., Bocchini, A., Santandrea, M., Gerstmann, U., Schmidt, W. G., Silberhorn, C., &; Eigner, C. (2022). DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking. Crystals, 12, 1359.https://doi.org/10.3390/cryst12101359 
LibreCat: /record/33484
DOI: 10.3390/cryst12101359

Bocchini, A., Gerstmann, U., Bartley, T., Steinrück, H.-G., Henkel, G., &; Schmidt, W. G. (2022). Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory. Phys. Rev. Materials, 6, 105401.https://doi.org/10.1103/PhysRevMaterials.6.105401 
LibreCat: /record/33965
DOI: 10.1103/PhysRevMaterials.6.105401

Bocchini, A., Gerstmann, U., &; Schmidt, W. G. (2022). Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT. Phys. Rev. B, 105, 205118.https://doi.org/10.1103/PhysRevB.105.205118 
LibreCat: /record/31254
DOI: 10.1103/PhysRevB.105.205118

Neufeld, S., Bocchini, A., &; Schmidt, W. G. (2021). Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory. Physical Review Materials.https://doi.org/10.1103/physrevmaterials.5.064407 
LibreCat: /record/22310
DOI: 10.1103/physrevmaterials.5.064407

Bocchini, A., Eigner, C., Silberhorn, C., Schmidt, W. G., &; Gerstmann, U. (2020). Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. Phys. Rev. Materials, 4, 124402.https://doi.org/10.1103/PhysRevMaterials.4.124402 
LibreCat: /record/20682
DOI: 10.1103/PhysRevMaterials.4.124402

Neufeld, S., Bocchini, A., Gerstmann, U., Schindlmayr, A., &; Schmidt, W. G. (2019). Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. Journal of Physics: Materials, 2, 045003.https://doi.org/10.1088/2515-7639/ab29ba 
LibreCat: /record/13365
DOI: 10.1088/2515-7639/ab29ba
WoS: 000560410300003

Bocchini, A., Neufeld, S., Gerstmann, U., &; Schmidt, W. G. (2019). Oxygen and potassium vacancies in KTP calculated from first principles. Journal of Physics: Condensed Matter, 31, 385401.https://doi.org/10.1088/1361-648x/ab295c 
LibreCat: /record/13429
DOI: 10.1088/1361-648x/ab295c