Theoretical Chemistry

理论化学

• 批准号: CRC-2015-00033
• 负责人: Ayers, Paul
• 金额: $ 14.57万
• 依托单位: McMaster University
• 依托单位国家: 加拿大
• 项目类别: Canada Research Chairs
• 财政年份: 2021
• 资助国家: 加拿大
• 起止时间: 2021-01-01 至 2022-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=729568
• 关键词: Theoretical; Chemistry

The goal of most chemical research is to identify substances--like drug molecules or high-tech materials--with properties that are suited to targeted applications. It is impossible to systematically test all possible substances, so we develop qualitative rules to guide chemists¿ intuition and quantitative computational methods. These new research tools are disseminated as software that chemists can use to rapidly generate and test new ideas and refine and redirect existing research directions. My research focuses on developing methods for describing substances where the correlation between electrons is strong, because traditional methods are either inaccurate or computationally intractable for such systems.

大多数化学研究的目标是确定物质-如药物分子或高科技材料-具有适合目标应用的特性。系统地测试所有可能的物质是不可能的，因此我们开发了定性规则来指导化学家的直觉和定量计算方法。这些新的研究工具作为软件传播，化学家可以使用这些软件快速生成和测试新的想法，并改进和重新定向现有的研究方向。我的研究重点是开发用于描述电子之间相关性很强的物质的方法，因为传统方法对于此类系统要么不准确，要么计算困难。