报告题目 | Optimal descriptors from DFT calculations for inorganic and organic chemistry |
报告人 | Feliu Maseras 教授 |
报告人单位 | Institute of Chemical Research of Catalonia (ICIQ) |
报告时间 | 2023年10月16日 (周一) 上午9:00-10:00 |
报告地点 | 物质科研B楼1301会议室 |
主办单位 | 合肥微尺度物质科学国家研究中心 国际化学理论中心（ICCT）、精准智能化学重点实验室 |
报告摘要 | Statistical analysis plays a pivotal role in comprehending and predicting chemical phenomena, and the utilization of chemical descriptors is fundamental to this endeavour. This communication aims to briefly discuss the hints uncovered by a novel statistical method developed within our research group. The approach is based on collecting a substantial dataset of high-level DFT-computed target properties, which, upon statistical treatment, yield the most relevant descriptors for the problem under investigation. These descriptors, known as hidden descriptors enable a direct quantification of properties of the chemical species. We have successfully applied this methodology to understand and predict both thermodynamic and kinetic properties in organic and inorganic systems, respectively. Building on the initial success, we extended the procedure to compute hidden descriptors for out-of-sample species, thereby enabling predictions of their target properties as well. |
报告人简介 | Feliu Maseras is a senior researcher at Institute of Chemical Research of Catalonia (ICIQ) and also serves as the Associate Editor of the journal <ACS Catalysis>. His research focuses on applying computational chemistry tools, primarily DFT, to practical problems in the field of chemistry. He has a particular interest in computational homogeneous catalysis. In recent years, he has intensified his work on processes that have not been fully explored from a computational perspective, such as organic catalysis, photocatalysis, and single-electron transfer. More recently, his research directions include big data processing, including the development of a computational results repository (ioChem-BD), as well as identifying hidden descriptors for chemical processes. |
