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CAREER: Theoretical Studies of the Electronic, Structural, and Vibrational Properties of Molecule-Surface Systems

职业：分子表面系统的电子、结构和振动特性的理论研究

基本信息

批准号：
9702514
负责人：
Andrew Rappe
金额：
$ 20.4万
依托单位：
University of Pennsylvania
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
1997
资助国家：
美国
起止时间：
1997-05-15 至 2001-04-30
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=9702514&HistoricalAwards=false
关键词：
CAREER Theoretical Studies Electronic Structural

项目摘要

9702514 Rappe This is a CAREER award to a new faculty member. The research component involves theoretical studies of the interactions of molecules with surfaces. Because these interactions are strong, it is important to treat the molecule-surface as a single system. Theoretical models will be developed and applied to increase our understanding of the electronic, structural and vibrational properties of molecules interacting with metal surfaces. The methodology to be used will be state-of-the-art quantum mechanical density functional theory. The educational component of this award involves extensive participation of undergraduates in research projects and the development of distributed research projects for all undergraduate science majors. %%% This is a CAREER award to a new faculty member. The research component involves theoretical studies of the interactions of molecules with surfaces. Because these interactions are strong, it is important to treat the molecule-surface as a single system. Theoretical models will be developed and applied to increase our understanding of the electronic, structural and vibrational properties of molecules interacting with metal surfaces. The methodology to be used will be state-of-the-art quantum mechanical density functional theory. The educational component of this award involves extensive participation of undergraduates in research projects and the development of distributed research projects for all undergraduate science majors. ***

9702514 Rappe这是一个职业奖给一个新的教师。研究部分涉及分子与表面相互作用的理论研究。因为这些相互作用很强，所以将分子-表面作为一个单一的系统来处理是很重要的。理论模型将被开发和应用，以增加我们对与金属表面相互作用的分子的电子，结构和振动特性的理解。将使用的方法是最先进的量子力学密度泛函理论。该奖项的教育部分涉及本科生广泛参与研究项目，并为所有本科科学专业开发分布式研究项目。 %这是一个职业奖给一个新的教师。研究部分涉及分子与表面相互作用的理论研究。因为这些相互作用很强，所以将分子-表面作为一个单一的系统来处理是很重要的。理论模型将被开发和应用，以增加我们对与金属表面相互作用的分子的电子、结构和振动特性的理解。将使用的方法是最先进的量子力学密度泛函理论。该奖项的教育部分涉及本科生广泛参与研究项目，并为所有本科科学专业开发分布式研究项目。 ***