Computational Center for Molecular Structure and Interactions

分子结构与相互作用计算中心

• 批准号: 0318519
• 负责人: Jerzy Leszczynski
• 金额: --
• 依托单位: Jackson State University
• 依托单位国家: 美国
• 项目类别: Cooperative Agreement
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-09-01 至 2008-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0318519&HistoricalAwards=false
• 关键词: Computational; Center; Molecular; Structure; Interactions

HRD - 0318519CREST Computational Center for Molecular Structure and InteractionsJackson State UniversityPI: Jerzy LeszczynskiJackson State University (JSU) will continue expanding research and educational programs in Computational Chemistry and Physics through continued operation of the CREST Computational Center for Molecular Structure and Interactions. Consisting of faculty members from the JSU Departments of Chemistry and Physics and a member from the Department of Chemistry at the University of California at Berkeley, the Center will maintain the status of a research center in high-performance computational studies. Five programs, focusing on the application of high-performance computational techniques to problems of importance for chemistry, physics, molecular biology, and technology will be carried out at the Center. These programs will target the prediction of such phenomena as properties of new carbon and silicon clusters, ultra fast carrier dynamics in metal nanoparticles, the development and application of advanced coupled-cluster methods, studies of cyclodextrin complexes, conformational studies of anhydrides, thioanhydrides, and several cyclic systems using combined NMR/computational methodologies, and predictions concerning the structures and reactivity of DNA building blocks.Center activities focus on graduate students entering the recently approved Ph.D. program in chemistry and on lectures, workshops, seminar series, and research summer programs for undergraduate students from HBCU and Minority-Serving institutions. Collaborative activities of the Center include the organization of annual international conferences on Current Trends in Computational Chemistry and Southern Schools on Computational Chemistry.

HRD - 0318519CREST 分子结构和相互作用计算中心杰克逊州立大学 PI：Jerzy Leszczynski 杰克逊州立大学 (JSU) 将通过 CREST 分子结构和相互作用计算中心的持续运营，继续扩大计算化学和物理方面的研究和教育项目。 该中心由来自 JSU 化学系和物理系的教职人员以及来自加州大学伯克利分校化学系的成员组成，将保持高性能计算研究中心的地位。 该中心将开展五个项目，重点关注高性能计算技术在化学、物理、分子生物学和技术领域的重要问题的应用。这些项目的目标是预测新碳和硅团簇的性质、金属纳米颗粒中的超快载流子动力学、先进偶联团簇方法的开发和应用、环糊精复合物的研究、酸酐、硫代酸酐和酸酐的构象研究等现象。中心的活动重点是进入最近批准的博士学位的研究生。化学项目以及为 HBCU 和少数族裔服务机构的本科生举办的讲座、讲习班、研讨会系列和研究暑期项目。 该中心的合作活动包括组织关于计算化学当前趋势和南方计算化学学校的年度国际会议。