Effective Computational Strategies for Transition Metal and Heavy Element Species

过渡金属和重元素物质的有效计算策略

• 批准号: 2154526
• 负责人: Angela Wilson
• 金额: $ 15万
• 依托单位: Michigan State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2022
• 资助国家: 美国
• 起止时间: 2022-08-01 至 2024-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2154526&HistoricalAwards=false
• 关键词: Effective; Computational; Strategies; Transition; Metal

With support from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry, Professor Angela K. Wilson of Michigan State University will develop strategies for ab initio composite methods for transition metal and heavy element chemistry. Dr. Wilson is developing computer-based methods to better understand properties of molecules that have important uses such as in lighting, cell phones, hybrid vehicles, and computer display devices. Greater understanding of the properties of these molecules – such as energy and structure – can help in the computer-aided design of the next generation of these devices, and can provide insight into replacing, recycling, or reusing the rare elements that are used in many of these devices. Some of these elements and the molecules they comprise are extraordinarily difficult or impossible to characterize, and the work by Wilson’s group aims to provide routes to alleviate present challenges and enable the study of such important molecules with significant efficiency and accuracy. The Wilson research group will work to increase the participation of underrepresented populations in STEM (science, technology, engineering and mathematics) through a variety of outreach events and research opportunities. The research will enable students to gain experience in computational method development and applications, preparing these early career computational chemists to thrive in their future scientific careers. From molecular design to the chemical understanding of complex physical phenomena, energetic data is key, and is often the most critical information needed. Yet, for transition metals and heavy elements, where the electronic structure can become quite complex and computational requirements (computer time, memory, and disk space) can soar, the viability of achieving chemically accurate energetics is a longstanding challenge. And, for the heavy elements, practical, high accuracy approaches have been much less developed. Dr. Wilson and her research group are working to develop accurate and easily usable quantum mechanical approaches for transition metals and heavy elements. This work endeavors to provide the field with accessible ways to approach these complex domains of the periodic table. The methodologies and strategies developed are being implemented in computational chemistry packages enabling broad dissemination to the chemistry community. Early career scientist training is a high priority in the Wilson group; providing these computational chemists with exposure to the complex and intriguing chemistry of the lower periodic table, and helping to build the future STEM workforce.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

在化学系化学理论、模型和计算方法计划的支持下，密歇根州立大学的安吉拉·K·威尔逊教授将为过渡金属和重元素化学的从头算复合方法开发策略。威尔逊博士正在开发基于计算机的方法，以更好地了解具有重要用途的分子的性质，如在照明、手机、混合动力汽车和计算机显示设备中。更深入地了解这些分子的性质--如能量和结构--有助于下一代这些设备的计算机辅助设计，并可以为更换、回收或重新使用其中许多设备中使用的稀有元素提供洞察力。其中一些元素及其组成的分子非常难或不可能被表征，威尔逊团队的工作旨在提供方法来缓解当前的挑战，并使对这些重要分子的研究具有显著的效率和准确性。威尔逊研究小组将通过各种外展活动和研究机会，努力提高STEM(科学、技术、工程和数学)中代表性不足人群的参与度。这项研究将使学生获得计算方法开发和应用方面的经验，为这些早期职业生涯的计算化学家在未来的科学职业生涯中茁壮成长做好准备。从分子设计到复杂物理现象的化学理解，能量数据是关键，而且往往是所需的最关键的信息。然而，对于过渡金属和重元素来说，电子结构可能变得非常复杂，计算要求(计算机时间、内存和磁盘空间)可能会飙升，实现化学精确能量学的可行性是一个长期的挑战。而且，对于重元素，实用的高精度方法的开发要少得多。威尔逊博士和她的研究小组正致力于开发准确且易于使用的过渡金属和重元素的量子力学方法。这项工作努力为该领域提供可访问的方法来接近元素周期表的这些复杂结构域。所制定的方法和战略正在计算化学包中实施，使其能够向化学界广泛传播。早期职业科学家培训是威尔逊团队的高度优先事项；为这些计算化学家提供接触较低元素周期表的复杂和有趣的化学，并帮助建立未来的STEM工作队伍。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。