CAREER: Theoretical Studies of Condensed Phase Conduction and Spectroscopic Processes

Brian Space是由理论和计算化学计划提供的职业资助，负责对凝聚相传导和光谱过程进行理论研究。本研究的重点是凝聚相和界面现象的理论研究。这方面的研究主要集中在两个方面：1)金属-电介质界面的电子局域化和导电行为的研究；2)瞬时简正波理论的不断发展，以更好地理解液态光谱中包含的信息。Space还将通过将计算机模拟引入Duqune大学的本科物理化学课程来整合他的研究和教学努力。瞬时简正波方法是理解凝聚相系统复杂行为的一种强有力的新工具。它们为解释实验光谱数据和其他材料性质提供了新的分子见解

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