Effective Computational Strategies for Transition Metal and Heavy Element Species

在化学系的化学理论、模型和计算方法项目的支持下，安吉拉·K。密歇根州立大学的Wilson将为过渡金属和重元素化学的从头合成方法开发策略。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，如照明，手机，混合动力汽车和计算机显示设备。 更好地了解这些分子的性质-例如能量和结构-可以帮助下一代这些设备的计算机辅助设计，并可以提供对许多这些设备中使用的稀有元素的替换，回收或再利用的见解。 其中一些元素及其组成的分子非常难以或不可能表征，威尔逊小组的工作旨在提供缓解当前挑战的途径，并使这些重要分子的研究具有显着的效率和准确性。威尔逊研究小组将通过各种外联活动和研究机会，努力提高代表性不足的人口在STEM（科学，技术，工程和数学）的参与。该研究将使学生获得计算方法开发和应用方面的经验，为这些早期职业计算化学家在未来的科学生涯中茁壮成长做好准备。从分子设计到对复杂物理现象的化学理解，能量数据是关键，通常是所需的最关键信息。然而，对于过渡金属和重元素，电子结构可能变得非常复杂，计算需求（计算机时间，内存和磁盘空间）可能飙升，实现化学精确的能量学的可行性是一个长期的挑战。而对于重元素，实用的、高精度的方法还很不成熟。 威尔逊博士和她的研究小组正在努力为过渡金属和重元素开发准确且易于使用的量子力学方法。这项工作致力于为该领域提供接近周期表中这些复杂域的方法。所制定的方法和战略正在计算化学软件包中实施，以便向化学界广泛传播。威尔逊集团高度重视对早期职业科学家的培训;为这些计算化学家提供接触元素周期表下层复杂而有趣的化学的机会，并帮助建立未来的STEM劳动力。该奖项反映了NSF的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。

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.