Computational Strategies for Transition Metals and Heavy Elements

密歇根州立大学的Angela K. Wilson教授获得了化学系化学理论、模型和计算方法项目的奖项。威尔逊博士开发了基于计算机的方法，以更好地理解具有重要用途的分子特性，例如传感器、医疗应用中的光学探针、光催化剂、光开关和用于照明、移动电话和电视的有机发光二极管（OLED）。她的项目结合了无数以量子力学为基础的计算化学方法，被称为复合方法，以预测含有重元素的分子的能量和其他性质。更好地了解这些分子的性质有助于下一代设备的合理设计，并有助于确定替代设备中不易回收的稀有组件的策略。组成分子的一些最重的元素很难表征，并且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，元素无法建模。威尔逊博士和她的研究小组开发了一种方法，使这些重元素分子的性质能够以显著的效率和准确性来描述。从高中到研究生院的学生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，在STEM领域增加和提升代表性不足的少数族裔也是重中之重。该研究使学生能够获得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成果的经验，为这些早期职业计算化学家在未来的科学事业中茁壮成长做好准备。此外，增加和促进STEM中未被充分代表的少数民族是威尔逊实验室的一个持续的优先事项。从新分子的设计到新的光物理设备的开发，能量数据往往是非常需要的信息。然而，计算化学长期面临的挑战之一是由于大量的计算需求而实现化学精确的能量学。威尔逊博士和她的研究小组正在为过渡金属和重元素开发一系列准确、高效、易于使用的量子力学方法。她的方法提供了一套完整的从头算复合策略，可以应用于整个元素周期表，并为该领域提供了新的，可访问的方法来接近重元素。这些方法需要解决一系列挑战，包括表征光化学过程中的电荷转移状态，这在传感器、探针、开关和有机发光二极管等应用中很重要。所制定的方法正在计算化学包中执行，以便向更广泛的科学界传播。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值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.