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

历史上的黑人学院和大学本科生计划（HBCU-UP）研究启动奖（RIAs）为HBCU的STEM初级教师提供支持，他们开始建立研究计划，以及职业生涯中期的教师，他们可能在担任行政职务后返回教师队伍，或者需要重新定向和重建研究计划。教师可以在他们的家乡机构，在NSF资助的中心，在研究密集型机构或在国家实验室进行研究。RIA项目预计将有助于进一步提高教师的研究能力和效率，改善他或她的家乡机构的研究和教学，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的研究。这项研究将有助于提高泽维尔的研究能力和本科生的教育经验。该项目可以通过为学生提供尖端技能和研究机会，提高他们在STEM领域的成功，来提高泽维尔大学本科生的保留率和毕业率。研究和教育工作预计将扩大在计算化学中代表性不足的群体的参与，并支持国家在建设一支强大的STEM劳动力方面的努力。这项研究启动奖提案的目的是让泽维尔大学的本科生参与计算化学研究。这项研究将探讨R-X的性质。π相互作用，一种新发现的非共价相互作用类型，其性质尚未被系统地表征。R-X...π相互作用已被鉴定为在蛋白质-配体复合物中是重要的，并已开始用于合成新材料，这强烈表明该相互作用基序作为新化学结构设计中的结构单元的功效。这项研究旨在阐明R-X的性质。π相互作用，并将这些性质与更常见的非共价相互作用类型的性质进行比较。这项研究将为学生提供学习科学方法，科学数据分析和科学结果展示的机会，更具体地说，学习计算机操作（unix环境），分子电子方法和非共价相互作用。这种研究经验将为学生提供一个探索科学研究作为职业道路的机会。

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.