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)

Dvorak, M., Baumeier, B., Golze, D. , Leppert, L., & Rinke, P. (2022). Editorial: Many-Body Green’s Functions and the Bethe-Salpeter Equation in Chemistry: From Single Molecules to Complex Systems. Frontiers in Chemistry, 10, [866492]. https://doi.org/10.3389/fchem.2022.866492

Matheu, R., Ke, F., Breidenbach, A., Wolf, N. R., Lee, Y., Liu, Z. , Leppert, L., Lin, Y., & Karunadasa, H. I. (2022). Charge Reservoirs in an Expanded Halide Perovskite Analog: Enhancing High-Pressure Conductivity through Redox-Active Molecules. Angewandte Chemie - International Edition, 61(25), [e202202911]. https://doi.org/10.1002/anie.202202911

Wolf, N. R., Jaffe, A., Slavney, A. H., Mao, W. L. , Leppert, L., & Karunadasa, H. I. (2022). Tuning Defects in a Halide Double Perovskite with Pressure. Journal of the American Chemical Society, 144(45), 20763-20772. https://doi.org/10.1021/jacs.2c08607

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

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