Research Initiation Award: Characterization of Crystal Structures of Novel Materials using State-of the-Art Computational Techniques and Applications

研究启动奖：利用最先进的计算技术和应用表征新型材料的晶体结构

• 批准号: 1505219
• 负责人: Kevin Riley
• 金额: $ 19.73万
• 依托单位: Xavier University of Louisiana
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-09-01 至 2018-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1505219&HistoricalAwards=false
• 关键词: Research; Initiation; Award; Characterization; Crystal

The Historically Black Colleges and Universities-Undergraduate Program (HBCU-UP) Research Initiation Awards (RIAs) provide support to STEM junior faculty at HBCUs who are starting to build a research program, as well as for mid-career faculty who may have returned to the faculty ranks after holding an administrative post or who needs to redirect and rebuild a research program. Faculty members may pursue research at their home institution, at an NSF-funded Center, at a research intensive institution or at a national laboratory. The RIA projects are expected to help further the faculty member's research capability and effectiveness, to improve research and teaching at his or her home institution, and to involve undergraduate students in research experiences. With support from the National Science Foundation, Xavier University will conduct research in computational chemistry. This research will aid in enhancing Xavier's research capabilities and the educational experiences of undergraduates. This project may increase the retention and graduation rates of undergraduate students at Xavier University, a primarily undergraduate institution, by providing students with cutting-edge skills and research opportunities that can increase their success in STEM fields. The research and educational efforts are expected to expand the participation of groups underrepresented in computational chemistry and support the nation's efforts in building a robust STEM workforce.The aim of this Research Initiation Award proposal is to involve undergraduate students at Xavier University in computational chemistry research. This study will investigate the nature of R-X...pi interactions, a newly discovered type of noncovalent interaction whose properties have not yet been characterized systematically. R-X...pi interactions have been identified as being important in protein-ligand complexes and have begun to be used to compose new materials, strongly indicating the efficacy of this interaction motif as a building block in the design of novel chemical structures. The proposed research aims to elucidate the properties of R-X...pi interactions and compare these properties to those of more common noncovalent interaction types. This research will offer students the opportunity to learn generally about the scientific method, analysis of scientific data, and presentation of scientific results and, more specifically, to learn about the operation of computers (unix environment), molecular electronic methods, and noncovalent interactions. This research experience will offer the students a chance to explore scientific research as a career path.

历史悠久的黑人学院和大学跨研究生课程（HBCU-UP）研究启动奖（RIAS）为HBCUS的STEM初级教师提供了支持，他们开始构建研究计划，以及可能在担任行政职位或需要重新任命和重建研究计划后返回教师职位的中级教师。教职员工可以在其家庭机构，由NSF资助的中心，研究密集机构或国家实验室进行研究。 RIA项目有望帮助教师的研究能力和有效性，改善其家庭机构的研究和教学，并让本科生参与研究经验。在国家科学基金会的支持下，泽维尔大学将进行计算化学研究。这项研究将有助于增强Xavier的研究能力和本科生的教育经验。该项目可能会通过为学生提供尖端的技能和研究机会，从而提高Xavier大学本科生的保留率和毕业率，从而增加他们在STEM领域的成功。预计研究和教育努力将扩大人数不足的计算化学的群体的参与，并支持该国建立强大的STEM劳动力的努力。该研究启动奖提案的目的是让Xavier大学的本科生参与计算化学研究。这项研究将研究R-X ... PI相互作用的性质，PI相互作用是一种新发现的非共价相互作用的类型，其性质尚未系统地表征。 R-X ... PI相互作用已被确定为在蛋白质配体复合物中很重要，并且已经开始用来构成新材料，强烈表明这种相互作用基序是新型化学结构设计的基础。拟议的研究旨在阐明R-X ... PI相互作用的性质，并将这些特性与更常见的非共价相互作用类型进行比较。这项研究将为学生提供一般了解科学方法，科学数据的分析以及科学结果的介绍，更具体地说，更具体地说，了解计算机的运行（UNIX环境），分子电子方法和非共价相互作用。这项研究经验将为学生提供探索科学研究作为职业道路的机会。