CAREER: Theoretical Studies of Condensed Phase Conduction and Spectroscopic Processes

职业：凝聚相传导和光谱过程的理论研究

• 批准号: 9732945
• 负责人: Brian Space
• 金额: $ 29.46万
• 依托单位: Duquesne University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-04-01 至 2000-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9732945&HistoricalAwards=false
• 关键词: CAREER; Theoretical; Studies; Condensed; Phase

Brian Space is supported by a CAREER grant from the Theoretical and Computational Chemistry Program to perform theoretical studies of condensed phase conduction and spectroscopic processes. This research program focuses on the theoretical investigation of condensed phase and interfacial phenomena. The research is concentrated in two areas: 1) the investigation of electronic localization and conduction behaviors at metal-dielectric interfaces; and 2) the continued development of instantaneous normal mode theories to better understand the information contained in liquid state spectra. Space will also integrate his research and teaching efforts by introducing computer simulation into the undergraduate Physical Chemistry curriculum at Duquesne University. Instantaneous normal mode methods are rapidly emerging as a powerful new tool for understanding the complex behavior of condensed phase systems. They are providing new molecular insights into the interpretation of experimental spectroscopic data and other materials properties

布赖恩空间是由一个职业资助的理论和 计算化学计划进行理论研究 凝聚相传导和光谱过程。 本研究 该计划侧重于凝聚相的理论研究， 界面现象 研究主要集中在两个方面：1） 电子局域化和导电行为的研究. 金属-电介质界面;以及2） 瞬时正常模式理论，以更好地了解信息 包含在液态光谱中。 太空也将整合他的 研究和教学工作，通过引入计算机模拟到 迪克讷大学的物理化学课程。 瞬时简正波方法正迅速成为一种强大的新方法， 了解凝聚相系统复杂行为的工具。 他们为解释 实验光谱数据和其他材料特性