CAREER: Quantum Chemistry of Macromolecules

职业：高分子量子化学

• 批准号: 1118616
• 负责人: So Hirata
• 金额: $ 42.4万
• 依托单位: University of Illinois at Urbana-Champaign
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-10-01 至 2015-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1118616&HistoricalAwards=false
• 关键词: CAREER; Quantum; Chemistry; Macromolecules

So Hirata of the University of Florida is supported by a CAREER award from the Theoretical and Computational Chemistry program to carry out research on the development of quantum chemical methods for macromolecular systems. The Materials Theory program within the Division of Materials Research is providing partial funding support for this project. Hirata's group is studying (1) crystalline polymers; (2)localized excitations in polymers; (3) molecular clusters; and (4) molecular crystals. The methods being developed recognize the characteristic length scale of effective interparticle interactions in these systems and use this knowledge to make exact the distance-based truncation of the interactions. The approach uses Gaussian-basis-set ab initio molecular orbital and density functional theories to treat both small molecules, solids and clusters of all sizes, thereby bridging the gap between quantum chemistry and solid state physics.The work is having a broad impact through the study of technologically important systems, but also through Hirata's efforts to involve his students in international collaborations with Mexican and Japanese colleagues.

因此，佛罗里达大学的海拉塔获得了理论和计算化学计划的职业奖，以对大分子系统的量子化学方法开发进行研究。 材料研究部内的材料理论计划正在为该项目提供部分资金支持。 Hirata的小组正在研究（1）晶体聚合物； （2）聚合物中的局部激发； （3）分子簇； （4）分子晶体。 开发的方法识别这些系统中有效颗粒间相互作用的特征长度尺度，并使用此知识来确切基于距离的相互作用的截断。 该方法使用高斯基础构算分子轨道和密度功能理论来处理各种尺寸的小分子，固体和簇，从而弥合量子化学和固态物理学之间的差距。这项工作通过技术重要的系统的研究具有广泛的影响，以及与Hirata的努力有关，与Hirata的努力互动并涉及国际学生。