Presidential Faculty Fellows

总统教职研究员

• 批准号: 9453358
• 负责人: John Zhang
• 金额: $ 50万
• 依托单位: New York University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-09-15 至 2000-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9453358&HistoricalAwards=false
• 关键词: Presidential; Faculty; Fellows

John Zhang is supported by a Presidential Faculty Fellow Award from the Theoretical and Computational Chemistry Program to develop new theoretical and computational methodologies from first principles that will enable chemists to understand and predict complex chemical reactions accurately and reliably. The research will focus on two areas of interest including gas-phase reaction dynamics and gas-surface reaction processes. The gas-phase work will seek to develop practical computational methods for accurate and reliable quantum dynamics calculations of polyatomic reactions with immediate applications to diatom-diatom reactions of experiential interest. The primary methodology to be employed is the time dependent wave packet approach. The gas-surface work will also use the time dependent wave packet approach to explore reaction processes on rigid solid surfaces which include corregation. Although the physical laws that underlie chemistry have been elucidated since the discovery of quantum mechanics over half a century ago, practical and useful applications of these laws to solve real chemical problems still remains a remote possibility due to the extreme difficulty of solving the complex quantum mechanical equations. Despite the significant progress that has been made in electronic structure theory, only the simplest chemical reaction systems are amenable to study by first principle theoretical methods. Zhang has developed a number of computational approaches which provide fundamental theoretical insights into the chemical dynamics of simple reacting systems, and he is applying these techniques to simple chemical reactions for which reliable experimental data exists.

张约翰获得理论和计算化学项目总统教职研究员奖的支持，从第一原理出发开发新的理论和计算方法，使化学家能够准确可靠地理解和预测复杂的化学反应。 该研究将集中在两个感兴趣的领域，包括气相反应动力学和气体表面反应过程。 气相工作将寻求开发实用的计算方法，以准确可靠地计算多原子反应的量子动力学，并立即应用于具有经验意义的硅藻-硅藻反应。 要采用的主要方法是时间相关波包方法。 气体表面工作还将使用时间相关波包方法来探索刚性固体表面上的反应过程，其中包括相关。 尽管自半个多世纪前发现量子力学以来，化学基础的物理定律已被阐明，但由于求解复杂的量子力学方程极其困难，将这些定律实际有效地应用于解决实际的化学问题仍然是遥不可及的。 尽管电子结构理论取得了重大进展，但只有最简单的化学反应系统才适合通过第一原理理论方法进行研究。 张开发了许多计算方法，为简单反应系统的化学动力学提供了基本的理论见解，他正在将这些技术应用于存在可靠实验数据的简单化学反应。