Publication date: 15th December 2025
Metal halide perovskite quantum dots (PQDs) continue to challenge computational chemistry due to their structural softness and highly dynamic surface chemistry. In our group, we combine high-level DFT with molecular dynamics to generate next-generation machine-learning force fields (MLFFs) capable of capturing these complexities across realistic time and length scales. By curating cross-material datasets and integrating active learning, we train transferable MLFFs that describe ligand binding, surface reconstruction, and defect dynamics with near-DFT accuracy. These models unlock nanosecond molecular dynamics for CsPbBr₃ PQDs, providing statistically meaningful insight into the mechanistic processes that occur at PQD surfaces and their associated energy landscapes. We complement this with interpretable electronic-structure workflows that directly link structural motifs to emergent optoelectronic properties. This talk will show how machine learning enhanced simulations are reshaping our understanding of halide-perovskite QDs and highlight the methodological advances needed to achieve predictive, chemically aware MLFFs for complex, technologically relevant nanomaterials.
nanoGe is a prestigious brand of successful science conferences that are developed along the year in different areas of the world since 2009. Our worldwide conferences cover cutting-edge materials topics like perovskite solar cells, photovoltaics, optoelectronics, solar fuel conversion, surface science, catalysis and two-dimensional materials, among many others.
Previously nanoGe Spring Meeting (NSM) and nanoGe Fall Meeting (NFM), MATSUS is a multiple symposia conference focused on a broad set of topics of advanced materials preparation, their fundamental properties, and their applications, in fields such as renewable energy, photovoltaics, lighting, semiconductor quantum dots, 2-D materials synthesis, charge carriers dynamics, microscopy and spectroscopy semiconductors fundamentals, etc.
International Conference on Hybrid and Organic Photovoltaics
International Conference on Hybrid and Organic Photovoltaics (HOPV) is celebrated yearly in May. The main topics are the development, function and modeling of materials and devices for hybrid and organic solar cells. The field is now dominated by perovskite solar cells but also other hybrid technologies, as organic solar cells, quantum dot solar cells, and dye-sensitized solar cells and their integration into devices for photoelectrochemical solar fuel production.
Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics
The main topics of the Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics (IPEROP) are discussed every year in Asia-Pacific for gathering the recent advances in the fields of material preparation, modeling and fabrication of perovskite and hybrid and organic materials. Photovoltaic devices are analyzed from fundamental physics and materials properties to a broad set of applications. The conference also covers the developments of perovskite optoelectronics, including light-emitting diodes, lasers, optical devices, nanophotonics, nonlinear optical properties, colloidal nanostructures, photophysics and light-matter coupling.
The International Conference on Perovskite Thin Film Photovoltaics Perovskite Photonics and Optoelectronics (NIPHO) is the best place to hear the latest developments in perovskite solar cells as well as on recent advances in the fields of perovskite light-emitting diodes, lasers, optical devices, nanophotonics, nonlinear optical properties, colloidal nanostructures, photophysics and light-matter coupling.