2026
L. Walterbos, A. McEwan, R. Shinde, J. George, L. Leppert, Spin-Polarized Electronic Structure and Chemical Bonding Data for 2,500+ Halide Double Perovskites, under review (2026).
arXiv: 2606.11928 (2026)P. Grenzer, F. Lie, K. H. Eckstein, T. Hertel, L. Leppert, Intra- and Interlayer Excitonic Fine Structure of the Two-Dimensional Perovskite (PEA)2PbI4, under review (2026).
arXiv: 2604.19327 (2026)F. Lie, L. Leppert, Excitonic Structure and Dynamics in Two-Dimensional Halide Perovskites, under review (2026).
M. Knodt, L. M. Mayer, E. Gareis, F. von der Haar, G. Hörner, L. Leppert, B. Weber, R. Marschall, S. Kümmel, Determining the binding strength of phenolic anchoring groups on hydrated WO3 surfaces, under review (2026).
C. R. Deschene, F. Ke, F.-X. Rodriguez, Y. Lin, L. Leppert, H. I. Karunadasa, R. Matheu, Pyridinium cations act as charge reservoirs in expanded halide perovskite analogs at high pressure, under review (2026).
2025
R. Kerner, K. P. White, N. Balasubramaniam, J. Y. Ye, B. Addison, R. Bramante, K. Fykouras, L. Leppert, M. F. Toney, B. W. Larson, L. M. Wheeler, B. P. Rand, J. J. Berry, K. Zhu, Why are Lead Iodide-Based Perovskite Precursor Inks Yellow? Adv. Energy Mater. e02813, Early View (2025).
P. Lechifflart, R.-I. Biega, L. Leppert, Structural Distortions Control Scaling of Exciton Binding Energies in Two-Dimensional Ag/Bi Double Perovskites, Nanoscale 17, 23924-23929 (2025).
arXiv:2507.23710 (2025).K. Fykouras, L. Leppert, Controlling Excitons in Quasi-1D Perovskites by Dielectric Screening and Connectivity, PRX Energy 4, 043004 (2025).
arXiv:2506.07762 (2025).M. Lang*, K. Fykouras*, M. Döblinger, O. Henrotte, P. Müller-Buschbaum, E. Cortes, J. . Stolarcyzk, L. Leppert, Q. A. Akkerman, Emergence of intrinsic one-dimensional excitons in colloidal Bi13S18I2 nanocrystals, J. Phys. Chem. Lett. 16, 10265 (2025).
Y. Boeije, F. Lie, M. Dubajic, E. Garip, A. Maufort, R.-I. Biega, S. Lenaers, M. Sauty, P. Ghosh, A. Radic, A. Loher, P. La Magna, H. Salway, A. Ashoka, X. Wei Chua, Q. Gu, K. Van Hecke, L. Lutsen, D. Vanderzande, A. Rao, W. T. M. Van Gompel, L. Leppert, S. Stranks, Molecular Engineering of Interlayer Exciton Delocalisation in 2D Perovskites, J. Am. Chem. Soc. 147, 31541, (2025).
D.-K. Lee*, K. Fykouras*, T. Kodalle, R. Moral, C. Schwartz, N. Tamura, K. Lawler, L. Leppert, C. Sutter-Fella, Strain engineering: Reduction of microstrain at the perovskite surface via alkali metal chloride treatment enhances stability, ACS Energy Letters 10, 1039 (2025).
J. S. Solomon, T. Soto-Montero, Y. A. Birkhölzer, D. M. Cunha, W. Soltanpoor, M. Ledinsky, N. Orlov, E. C. Garnett, N. Forero-Correa, S. E. Reyes-Lillo, T. B. Haward, J. R. S. Lilly, L. M. Herz, G. Koster, G. Rijnders, L. Leppert, M. Morales-Masis, Room-temperature epitaxy of α-CH3NH3PbI3 halide perovskite by pulsed laser deposition, Nature Synthesis (2025).
2024
R.-I. Biega, H. J. Jöbsis, Z. Gijsberg, M. Hüskens, E. M. Hutter, L. Leppert, Halide Mixing in Cs2AgBi(IxBr1-x)6 Double Perovskites: A Pathway to Tunable Excitonic Properties, J. Phys. Chem. C 128, 14767 (2024).
M. R. Filip, L. Leppert, Halide Perovskites from First Principles: From Fundamental Optoelectronic Properties to the Impact of Structural and Chemical Heterogeneity, Electronic Structure 6, 033002 (2024).
L. Leppert, Excitons in Metal-Halide Perovskites from First-Principles Many-Body Perturbation Theory, J. Chem. Phys. 160, 050902 (2024).
Chosen as “featured article” by the editors of J. Chem. Phys.
2023
B. A. Connor, A. C. Su, A. H. Slavney, L. Leppert, H. I. Karunadasa, Understanding the Evolution of Double Perovskite Band Structure upon Dimensional Reduction, Chemical Science 14, 11858-11871 (2023).
R.-I. Biega, Y. Chen, M. R. Filip, L. Leppert, Chemical Mapping of Excitons in Halide Double Perovskites, Nano Letters 23, 8155 (2023).
arXiv: 2306.11352T. Lebeda, T. Aschebrock, J. Sun, L. Leppert, S. Kümmel, Right band gaps for the right reason at low computational cost with a meta-Generalized Gradient Approximation, Phys. Rev. Materials 7, 093803 (2023).
H. J. Jöbsis, K. Fykouras, J. Reinders, J. van Katwijk, J. Dorresteijn, T. Arens, I. Vollmer, L. Muscarella, L. Leppert, E. M. Hutter, Conduction band tuning by controlled alloying of Fe into Cs2AgBiBr6 double perovskite powders, Advanced Functional Materials 2306106 (2023).
arXiv: 2307.12747L. Leppert, K. Solymosi, Y. Galligan, Towards an inclusive and representative academic landscape, European Review 31, 382 (2023).
R.-I. Biega, M. Bokdam, Kai Herrmann, J. Mohanraj, D. Skyrbek, M. Thelakkat, M. Retsch, L. Leppert, Dynamic Distortions of Quasi-2D Ruddlesden-Popper Perovskites at Elevated Temperatures: Influence on Thermal and Electronic Properties, J. Phys. Chem. C 127, 9183 (2023).
arXiv: 2303.05852Z. Hashemi, M. Knodt, M. R. G. Marques, L. Leppert, Mapping Charge-Transfer Excitations in Bacteriochlorophyll Dimers from First Principles, Electronic Structure 5, 024006 (2023).
arXiv: 2301.03309
This article is part of the Electronic Structure Emerging Leaders 2022 Special IssueS. Volpert, Z. Hashemi, J. M. Foerster, M. R. G. Marques, I. Schelter, S. Kümmel, L. Leppert, Delocalized Electronic Excitations and their Role in Directional Charge Transfer in the Reaction Center of Rhodobacter Sphaeroides, J. Chem. Phys. 158, 195102 (2023).
arXiv: 2212.12201
This article is part of the JCP Emerging Investigators 2023 Special Collection and Cover Article of Volume 158, Issue 19.S. Krach, N. Forera-Correa, R.-I. Biega, S. E. Reyes-Lillo, L. Leppert, Emergence of Rashba-/Dresselhaus Effects in Ruddlesden-Popper Halide Perovskites with Octahedral Rotations, J. Phys.: Condens. Matter 35, 174001 (2023).
arXiv: 2212.01152
This article is part of the JPCM Emerging Leaders 2022 Special Issue
2022
N. R. Wolf, A. Jaffe, A. H. Slavney, W. L. Mao, L. Leppert, H. I. Karnuadasa, Tuning Defects in a Halide Double Perovskite with Pressure, J. Am. Chem. Soc. 144, 20763 (2022).
R. Matheu, F. Ke, A. Breidenbach, N. Wolf, Y. Lee, Z. Liu, L. Leppert, Y. Lin, H. Karunadasa, Charge Reservoirs in an Expanded Halide Perovskite Analog: Enhancing High-Pressure Conductivity through Redox-Active Molecules, Ang. Chem. Int. Ed. 61, e202202911 (2022).
M. Dvorak, B. Baumeier, D. Golze, L. Leppert, P. Rinke, Editorial: Many-Body Green’s functions and the Bethe-Salpeter Equation in Chemistry: From Single Molecules to Complex Systems, Front. Chem. 10, 866492 (2022).
2021
S. Hammon, L. Leppert, S. Kümmel, Magnetic Moment Quenching in Small Pd Cluster in Solution, Eur. Phys. J. D 75, 309 (2021).
R.-I. Biega, L. Leppert, Halogen Vacancy Migration at Surfaces of CsPbBr3 Perovskites: Insights from Density Functional Theory, J. Phys.: Energy 3, 034017 (2021).
arXiv: 2105.07686Z. Hashemi, L. Leppert, Assessment of the Ab Initio Bethe-Salpeter Equation Approach for the Low-Lying Excitation Energies of Bacteriochlorophylls and Chlorophylls, J. Phys. Chem. A 125, 2163 - 2172 (2021).
arXiv: 2008.00917R.-I. Biega, M. Filip, L. Leppert, J. B. Neaton, Chemically-Localized Resonant Excitons in Silver-Pnictogen Halide Double Perovskites, J. Phys. Chem. Lett. 12, 2057 - 2063 (2021).
arXiv: 2102.05699T. Branquinho de Queiroz, E. R. de Figueroa, M. D. Coutinho-Neto, C. D. Maciel, E. Tapavicza, Z. Hashemi, L. Leppert, First principles theoretical spectroscopy of Methylene Blue: Between limitations of time-dependent density functional theory approximations and its realistic description in the solvent, J. Chem. Phys., 154, 044106 (2021).
S. Girdzis, Y. Lin, L. Leppert, A. Slavney, S. Park, K. Chapman, H. Karunadasa, W. Mao, Revealing Local Disorder in a Silver-Bismuth Halide Perovskite upon Compression, J. Phys. Chem. Lett. 12, 532-536 (2021).
2020
D. Umeyama, L. Leppert, B. A. Connor, M. A. Manumpil, J. B. Neaton, H. Karunadasa, Expanded Analogs of Three-Dimensional Hybrid Perovskites, Ang. Chem. Int. Ed. 59, 19087 (2020).
B. A. Connor, R.-I. Biega, L. Leppert, H. Karunadasa, Dimensional Reduction of the Small Bandgap Double Perovskite Cs2AgTlBr6, Chem. Sci. 11, 7708 (2020).
2019
S. Rieger, Bernhard J. Bohn, M. Döblinger, A. F. Richter, Y. Tong, K. Wang, P. Müller-Buschbaum, L. Polavarapu, L. Leppert, J. K. Stolarczyk, J. Feldman, Excitons and narrow bands determine the optical properties of cesium bismuth halides, Phys. Rev. B 100, 201404(R) (2019).
L. Leppert, T. Rangel, J. B. Neaton, Towards predictive band gaps for halide perovskites: Lessons from one-shot and eigenvalue self-consistent GW, Phys. Rev. Materials 3, 103803 (2019).
arXiv: 1903.11376A. H. Slavney, B. Connor, L. Leppert, H. I. Karunadasa, A pencil-and-paper method for elucidating halide double perovskite band structures, Chem. Sci. 10, 11041 (2019).
Chosen as Chemical Science Pick of the WeekK. P. Lindquist, S. A. Mack, A. H. Slavney, L. Leppert, A. Gold-Parker, J. F. Stebbins, A. Salleo, M. F. Toney, J. B. Neaton, H. I. Karunadasa, Tuning the Bandgap of Cs2AgBiBr6 through Dilute Tin Alloying, Chem. Sci. 10, 10620 (2019).
2018
A. H. Slavney*, L. Leppert*, A. Saldivar Valdes, D. Bartesaghi, T. J. Savenije, J. B. Neaton, H. I. Karunadasa, Small-Bandgap Halide Double Perovskites, Angew. Chem. Int. Ed., 57, 12765 (2018).
Chosen as "hot paper" by the editors of ACIEB. A. Connor, L. Leppert, M. D. Smith, J. B. Neaton, H. I. Karunadasa, Layered Halide Double Perovskites: Dimensional Reduction of Cs2AgiBr6, J. Am. Chem. Soc. 140, 5235 (2018).
2017
W. Drisdell, L. Leppert, C. Sutter-Fella, Y. Liang, Y. Li, Q. Ngo, L. F. Wan, S. Gul, T. Kroll, D. Sokaras, A. Javey, J. Yano, J. B. Neaton, F. Toma, D. Prendergast, I. Sharp, Determining Atomic-scale Structure and Composition of Organo-lead Halide Perovskites by Combining High-resolution X-ray Absorption Spectroscopy and First-principles Calculations, ACS Energy Lett. 2, 1183 (2017).
A. H. Slavney, L. Leppert, D. Bartesaghi, A. Gold-Parker, M. F. Toney, T. J. Savenije, J. B. Neaton, H. I. Karunadasa, Defect-Induced Band-Edge Reconstruction of a Bismuth-Halide Double Perovskite for Visible-Light Absorption, J. Am. Chem. Soc. 139, 5015 (2017).
2016
L. Leppert, S. E. Reyes-Lillo, J. B. Neaton, Electric Field- and Strain-Induced Rashba Effect in Hybrid Halide Perovskites, J. Phys. Chem. Lett. 7, 3683 (2016).
S. Y. Leblebici, L. Leppert, Y. Li, S. E. Reyes-Lillo, S. Wickenburg, E. Wong, J. Lee, M. Melli, D. Ziegler, D. K. Angell, D. F. Ogletree, P. D. Ashby, F. M. Toma, J. B. Neaton, I. D. Sharp, A. Weber-Bargioni, Facet-dependent photovoltaic efficiency variations in single grains of hybrid halide perovskite, Nature Energy 1, 16093 (2016).
Lawrence Berkeley Lab's Press Release
2015
L. Leppert, R. Kempe, S. Kümmel, Hydrogen binding energies and electronic structure of Ni-Pd particles: a clue to their special catalytic properties, Phys. Chem. Chem. Phys. 17, 26140-26148 (2015).
P. V. Cherepanov, I. Melnyk, E. V. Skorb, P. Fratzl, E. Zolotoyabko, N. Dubrovinskaia, L. Dubrovinsky, Y. Avadhut, J. Senker, L. Leppert, S. Kümmel, D. V. Andreeva, Use of ultrasonic cavitation for near surface structuring of robust and low-cost AlNi catalysts for hydrogen production, Green Chem. 17, 2745 (2015).
V. Vlcek, G. Steinle-Neumann, L. Leppert, R. Armiento, S. Kümmel, Improved ground-state electronic structure and optical dielectric constants with a semilocal exchange functional, Phys. Rev. B 91, 035107 (2015).
2014
G. Capelo, L. Leppert, R. Q. Albuquerque, The Concept of Localized Atomic Mobility : Unraveling Properties of Nanoparticles, J. Phys. Chem. C. 118, 21647-21654 (2014).
2013
V. Zamudio-Bayer*, L. Leppert*, K. Hirsch, A. Langenberg, J. Rittmann, M. Kossick, M. Vogel, R. Richter, A. Terasaki, T. Möller, B. v. Issendorff, S. Kümmel, J. T. Lau, Coordination-driven magnetic-to-nonmagnetic transition in manganese-doped silicon clusters, Phys. Rev. B 88, 115425 (2013).
L. Leppert, R. Q. Albuquerque, A. S. Foster, S. Kümmel, Interplay of Electronic Structure and Atomic Mobility in Nanoalloys of Au and Pt, J. Phys. Chem. C 117, 17268-17273 (2013).
2012
L. Leppert, R. Q. Albuquerque, S. Kümmel, Gold-platinum alloys and Vegard’s law on the nanoscale, Phys. Rev. B 86, 241403(R) (2012).
J. Kaiser, L. Leppert, H. Welz, F. Polzer, S. Wunder, N. Wanderka, M. Albrecht, T. Lunkenbein, J. Breu, S. Kümmel, Y. Lu , M. Ballauff, Catalytic activity of nanoalloys from gold and palladium, Phys. Chem. Chem. Phys. 14, 6487-6495 (2012).