Electronic structure of cesium-based photocathode materials from density functional theory: performance of PBE, SCAN, and HSE06 functionals HD Saßnick, C Cocchi Electronic Structure 3 (2), 027001, 2021 | 44 | 2021 |
Electronic structure and optical properties of Na2KSb and NaK2Sb from first-principles many-body theory R Amador, HD Saßnick, C Cocchi Journal of Physics: Condensed Matter 33 (36), 365502, 2021 | 14 | 2021 |
Ab initio quantum-mechanical predictions of semiconducting photocathode materials C Cocchi, HD Saßnick Micromachines 12 (9), 1002, 2021 | 11 | 2021 |
Exploring cesium–tellurium phase space via high-throughput calculations beyond semi-local density-functional theory HD Saßnick, C Cocchi The Journal of Chemical Physics 156 (10), 2022 | 10 | 2022 |
How the hydroxylation state of the (110)-rutile TiO 2 surface governs its electric double layer properties S Groh, H Saßnick, VG Ruiz, J Dzubiella Physical Chemistry Chemical Physics 23 (27), 14770-14782, 2021 | 7 | 2021 |
Effects of ligand substituents on the character of zn-coordination in zeolitic imidazolate frameworks J Edzards, HD Saßnick, AG Buzanich, AM Valencia, F Emmerling, ... The Journal of Physical Chemistry C 127 (43), 21456-21464, 2023 | 5 | 2023 |
Electronic Structure and Core Spectroscopy of Scandium Fluoride Polymorphs F Machado Ferreira de Araujo, D Duarte-Ruiz, HD Saßnick, ... Inorganic Chemistry 62 (10), 4238-4247, 2023 | 5 | 2023 |
Stability and electronic properties of surface facets R Schier, HD Saßnick, C Cocchi Physical Review Materials 6 (12), 125001, 2022 | 2 | 2022 |
Impact of Ligand Substitution and Metal Node Exchange in the Electronic Properties of Scandium Terephthalate Frameworks HD Saßnick, F Machado Ferreira De Araujo, J Edzards, C Cocchi Inorganic Chemistry 63 (4), 2098-2108, 2024 | 1 | 2024 |
Tuning structural and electronic properties of metal-organic framework 5 by metal substitution and linker functionalization J Edzards, HD Saßnick, JS Andreo, C Cocchi The Journal of Chemical Physics 160 (18), 2024 | | 2024 |
Thermodynamic stability and vibrational properties of multi-alkali antimonides J Santana Andreo, HD Saßnick, C Cocchi Journal of Physics: Materials, 2024 | | 2024 |
Automated analysis of surface facets: the example of cesium telluride HD Saßnick, C Cocchi npj Computational Materials 10 (1), 38, 2024 | | 2024 |
Spin-and Photophysics of the Nitrogen-Vacancy Center in SiC Using an Improved CI-cRPA Method HD Saßnick | | |