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Research Interests
I apply computational materials science methods to advance the understanding of materials properties for energy storage and conversion. Particular emphasis is given to ab initio molecular dynamics (AIMD) and high-throughput density functional theory (DFT) methods to understand the behaviour of materials. These techniques are utilized to unravel a variety of relevant problems in novel high-energy batteries, such as, the interfaces between electrolytes and electrodes, the intercalation of ions in electrodes, and the compositional phase diagrams of these materials. My research leverages the synergy between high-throughput computations and the power of supercomputers and scientists for the discovery of novel materials and molecules. The models derived from this research contribute to the rational design of new electrode materials, such as ionic conductors and liquid electrolytes for energy-dense and sustainable energy storage systems.
I apply computational materials science methods to advance the understanding of materials properties for energy storage and conversion. Particular emphasis is given to ab initio molecular dynamics (AIMD) and high-throughput density functional theory (DFT) methods to understand the behaviour of materials. These techniques are utilized to unravel a variety of relevant problems in novel high-energy batteries, such as, the interfaces between electrolytes and electrodes, the intercalation of ions in electrodes, and the compositional phase diagrams of these materials. My research leverages the synergy between high-throughput computations and the power of supercomputers and scientists for the discovery of novel materials and molecules. The models derived from this research contribute to the rational design of new electrode materials, such as ionic conductors and liquid electrolytes for energy-dense and sustainable energy storage systems.
研究兴趣
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ACS APPLIED ENERGY MATERIALSno. 20 (2023): 10704-10712
JOURNAL OF MATERIALS CHEMISTRY Ano. 43 (2023): 23233-23242
Materials Futuresno. 1 (2023): 015101-015101
Chemistry of Materialsno. 1 (2022): 451-462
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