dr. L. Leppert (Linn)

Engineering & Materials Science

# Density Functional Theory
# Electronic Structure
# Energy Gap
# Perovskite

Chemistry

# Band Gap
# Density Functional Theory
# Halide

Physics & Astronomy

# Halides

Faculty of Science and Technology (TNW), Computational Chemical Physics (CCP)

Hammon, S. , Leppert, L., & Kümmel, S. (2021). Magnetic moment quenching in small Pd clusters in solution. European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics, 75, [309]. https://doi.org/10.1140/epjd/s10053-021-00322-1

Biega, R. I. , & Leppert, L. (2021). Halogen vacancy migration at surfaces of CsPbBr₃perovskites: Insights from density functional theory. Journal of Physics: Energy, 3(3), [034017]. https://doi.org/10.1088/2515-7655/ac10fe

Girdzis, S. P., Lin, Y. , Leppert, L., Slavney, A. H., Park, S., Chapman, K. W., Karunadasa, H. I., & Mao, W. L. (2021). Revealing Local Disorder in a Silver-Bismuth Halide Perovskite upon Compression. Journal of physical chemistry letters, 12(1), 532-536. https://doi.org/10.1021/acs.jpclett.0c03412

De Queiroz, T. B., De Figueroa, E. R., Coutinho-Neto, M. D., Maciel, C. D., Tapavicza, E. , Hashemi, Z. , & Leppert, L. (2021). First principles theoretical spectroscopy of methylene blue: Between limitations of time-dependent density functional theory approximations and its realistic description in the solvent. Journal of chemical physics, 154(4), [044106]. https://doi.org/10.1063/5.0029727

Biega, R. I., Filip, M. R. , Leppert, L., & Neaton, J. B. (2021). Chemically Localized Resonant Excitons in Silver-Pnictogen Halide Double Perovskites. Journal of physical chemistry letters, 12(8), 2057-2063. https://doi.org/10.1021/acs.jpclett.0c03579

Hashemi, Z. , & Leppert, L. (2021). Assessment of the ab initio Bethe−Salpeter equation approach for the low-lying excitation energies of bacteriochlorophylls and chlorophylls. Journal of physical chemistry A, 125(10), 2163-2172. https://doi.org/10.1021/acs.jpca.1c01240

Connor, B. A. , Biega, R. I. , Leppert, L., & Karunadasa, H. I. (2020). Dimensional reduction of the small-bandgap double perovskite Cs₂AgTlBr₆. Chemical science, 11(29), 7708-7715. https://doi.org/10.1039/d0sc01580f

Umeyama, D. , Leppert, L., Connor, B. A., Manumpil, M. A., Neaton, J. B., & Karunadasa, H. I. (2020). Expanded Analogs of Three-Dimensional Lead-Halide Hybrid Perovskites. Angewandte Chemie - International Edition, 59(43), 19087-19094. https://doi.org/10.1002/anie.202005012

Rieger, S., Bohn, B. J., Döblinger, M., Richter, A. F., Tong, Y., Wang, K., Müller-Buschbaum, P., Polavarapu, L. , Leppert, L., Stolarczyk, J. K., & Feldmann, J. (2019). Excitons and narrow bands determine the optical properties of cesium bismuth halides. Physical Review B, 100(20), [201404]. https://doi.org/10.1103/PhysRevB.100.201404

Leppert, L., Rangel, T., & Neaton, J. B. (2019). Towards predictive band gaps for halide perovskites: Lessons from one-shot and eigenvalue self-consistent GW. Physical Review Materials , 3(10), [103803]. https://doi.org/10.1103/PhysRevMaterials.3.103803

Bekijk alle publicaties van deze medewerker

Naar mijn profiel

Vakken in het huidig collegejaar worden toegevoegd op het moment dat zij definitief zijn in het Osiris systeem. Daarom kan het zijn dat de lijst nog niet compleet is voor het gehele collegejaar.