Computational Strategies for Transition Metals and Heavy Elements

密歇根州立大学的安吉拉·K·威尔逊教授得到了化学系化学理论、模型和计算方法项目的支持。威尔逊博士开发了基于计算机的方法，以更好地了解具有重要用途的分子的性质，如传感器、医疗应用中的光学探头、光催化剂、光开关以及用于照明、移动电话和电视的有机发光二极管(OLED)。她的项目结合了大量基于量子力学的计算化学方法，即所谓的复合方法，用于预测含有重元素的分子的能量和其他性质。更多地了解这些分子的性质有助于合理设计下一代设备，并有助于确定更换设备中不易回收的稀有组件的策略。构成分子的一些最重的元素很难表征，可能需要大量的计算机时间、内存和存储空间来建模。在某些情况下，由于资源的限制和分子的复杂性，无法对元素进行建模。威尔逊博士和她的研究小组开发了一些方法，能够以极高的效率和准确性描述这些重元素分子的性质。从高中到研究生的培训是威尔逊博士研究小组的首要任务，通过各种外展活动和研究机会，增加和促进STEM中代表不足的少数族裔的人数。这项研究使学生能够在计算方法开发和应用、手稿准备以及在科学会议上展示研究结果方面获得经验，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蓬勃发展做好准备。此外，增加和促进STEM中代表不足的少数民族是威尔逊实验室持续优先考虑的问题。从新分子的设计到新光物理设备的开发，能量数据往往是迫切需要的信息。然而，由于广泛的计算要求，计算化学中的长期挑战之一是实现化学上精确的能量学。威尔逊博士和她的研究小组正在开发一系列准确、高效、易用的量子力学方法来研究过渡金属和重元素。她的方法提供了一套完整的从头算合成策略，可以应用于整个元素周期表，并为该领域提供了接近较重元素的新的、可访问的方法。在一系列挑战中都需要这种方法，包括表征光化学过程中的电荷转移状态，这些状态在传感器、探头、开关和有机发光二极管等应用中非常重要。开发的方法正在计算化学包中实施，以使其能够传播到更广泛的科学界。这一奖项反映了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。

Professor Angela K. Wilson of Michigan State University is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry. Dr. Wilson develops computer-based methods to better understand properties of molecules that have important uses such as in sensors, optical probes in medical applications, photocatalysts, optical switches, and organic light-emitting diodes (OLED) used in lighting, mobile phones, and televisions. Her project combines a myriad of computational chemistry methods grounded in quantum mechanics in what is termed a composite approach to predict energies and other properties of molecules containing heavy elements. Greater understanding of the properties of these molecules aids in the rational design of next-generation devices, and helps to identify strategies to replace rare components in devices that are not easily recyclable. Some of the heaviest elements that comprise molecules are very difficult to characterize and can require a very significant amount of computer time, memory, and storage space to model. In some cases, the elements cannot be modeled due to the limitation of resources and complexity of the molecules. Dr. Wilson and her research group develops methods that enable the properties of these heavy element molecules to be described with significant efficiency and accuracy. The training of students from high school to graduate school is a top priority in Dr. Wilson's research group, as is increasing and advancing underrepresented minorities in STEM through a variety of outreach events and research opportunities. The research enables students to gain experience in computational methods development and applications, manuscript preparation, and presentation of research results at scientific conferences, preparing these early career computational chemists to thrive in their future scientific careers. In addition, increasing and advancing underrepresented minorities in STEM is a continuing priority in the Wilson laboratory.From the design of new molecules to the development of new photophysical devices, energetic data is often critically-needed information needed. However, one of the long-standing challenges in computational chemistry is achieving chemically-accurate energetics due to the extensive computational requirements. Dr. Wilson and her research group are developing a family of accurate, efficient, and easily usable quantum mechanical approaches for the transition metals and heavy elements. Her methods provide a complete set of ab initio composite strategies that can be applied across the periodic table, and providing the field with novel, accessible ways to approach the heavier elements. Such methods are needed for a range of challenges, including characterizing charge transfer states in photochemical processes which are important in applications such as sensors, probes, switches, and organic light-emitting diodes. The methodology developed is being implemented in computational chemistry packages to enable dissemination to the broader scientific community.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.