2023
- Role of Preaggregation in Single-Molecule Photoredox Catalysis. The Journal of Physical Chemistry C 127 (24), 2023, 11666-11671 more…
- Alloying Effects on Charge-Carrier Transport in Silver–Bismuth Double Perovskites. The Journal of Physical Chemistry Letters 14 (46), 2023, 10340-10347 more…
- Correlated anharmonicity and dynamic disorder control carrier transport in halide perovskites. Physical Review Materials 7 (8), 2023 more…
- Anharmonic Fluctuations Govern the Band Gap of Halide Perovskites. , 2023 more…
2022
- Anharmonic Lattice Dynamics in Sodium Ion Conductors. The Journal of Physical Chemistry Letters 13 (25), 2022, 5938-5945 more…
- Interfaces boost response to electric fields in layered oxides. Nature 609 (7928), 2022, 680-681 more…
- Transversal Halide Motion Intensifies Band‐To‐Band Transitions in Halide Perovskites. Advanced Science 9 (16), 2022 more…
- Accurate non-adiabatic couplings from optimally tuned range-separated hybrid functionals. The Journal of Chemical Physics 157 (10), 2022 more…
- Optically Induced Long-Lived Chirality Memory in the Color-Tunable Chiral Lead-Free Semiconductor (<i>R</i>)/(<i>S</i>)-CHEA<sub>4</sub>Bi<sub>2</sub>Br<sub><i>x</i></sub>I<sub>10–<i>x</i></sub> (<i>x</i> = 0–10). Journal of the American Chemical Society 144 (31), 2022, 14079-14089 more…
- Static and Dynamic Disorder in Formamidinium Lead Bromide Single Crystals. , 2022 more…
- Probing the Disorder Inside the Cubic Unit Cell of Halide Perovskites from First-Principles. ACS Applied Materials & Interfaces 14 (20), 2022, 22973-22981 more…
- Excitons at the Phase Transition of 2D Hybrid Perovskites. ACS Photonics 9 (11), 2022, 3609-3616 more…
2021
- A single atom change turns insulating saturated wires into molecular conductors. Nature Communications 12 (1), 2021 more…
- The Significance of Polarons and Dynamic Disorder in Halide Perovskites. ACS Energy Letters 6 (6), 2021, 2162-2173 more…
- Roadmap on organic–inorganic hybrid perovskite semiconductors and devices. APL Materials 9 (10), 2021 more…
- Assessing the accuracy of screened range-separated hybrids for bulk properties of semiconductors. Physical Review Materials 5 (3), 2021 more…
2020
- Anharmonic Lattice Vibrations in Small‐Molecule Organic Semiconductors. Advanced Materials 32 (10), 2020, 1908028 more…
- Anharmonic host-lattice dynamics enable fast ion conduction in superionic AgI. Physical Review Materials 4 (11), 2020 more…
- Broad Tunability of Carrier Effective Masses in Two-Dimensional Halide Perovskites. ACS Energy Letters 5 (11), 2020, 3609-3616 more…
- Reorganization energy and polaronic effects of pentacene on NaCl films. arXiv, 2020 more…
- Accurate Molecular Geometries in Complex Excited-State Potential Energy Surfaces from Time-Dependent Density Functional Theory. Journal of Chemical Theory and Computation 17 (1), 2020, 357-366 more…
- Fast and Anomalous Exciton Diffusion in Two-Dimensional Hybrid Perovskites. Nano Letters 20 (9), 2020, 6674-6681 more…
2019
- Interplay of Collective Electrostatic Effects and Level Alignment Dictates the Tunneling Rates across Halogenated Aromatic Monolayer Junctions. The Journal of Physical Chemistry Letters 10 (14), 2019, 4142-4147 more…
- Breakdown of the Static Picture of Defect Energetics in Halide Perovskites: The Case of the Br Vacancy in CsPbBr<sub>3</sub>. The Journal of Physical Chemistry Letters 10 (16), 2019, 4490-4498 more…
- Dynamic shortening of disorder potentials in anharmonic halide perovskites. Nature Communications 10 (1), 2019 more…
- Comparing time-dependent density functional theory with many-body perturbation theory for semiconductors: Screened range-separated hybrids and the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math> plus Bethe-Salpeter approach. Physical Review Materials 3 (6), 2019 more…
- Magnetic configurations of open-shell molecules on metals: The case of CuPc and CoPc on silver. Physical Review Materials 3 (8), 2019 more…