Computational Strategies for Transition Metals and Heavy Elements

过渡金属和重元素的计算策略

• 批准号: 1900086
• 负责人: Angela Wilson
• 金额: $ 48万
• 依托单位: Michigan State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2019
• 资助国家: 美国
• 起止时间: 2019-06-01 至 2023-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1900086&HistoricalAwards=false
• 关键词: Computational; Strategies; Transition; Metals; Heavy

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.

密歇根州立大学的Angela K. Wilson教授得到了化学理论，模型和计算方法计划的奖项。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特性，例如在传感器，医学应用中的光学探针，光催化剂，光学开关和有机照明发射二极管（OLED）中使用，用于照明，移动电话和电视。 她的项目结合了以量子力学为基础的多种计算化学方法，以预测包含重元素的分子的能量和其他特性的复合方法。 对这些分子的特性有更深入的了解有助于下一代设备的合理设计，并有助于确定更换不容易回收的设备中稀有组件的策略。 包括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，内存和存储空间才能建模。在某些情况下，由于资源的限制和分子的复杂性，这些元素无法建模。 Wilson博士和她的研究小组开发了使这些重元分子的性质以显着效率和准确性描述的方法。 在威尔逊博士的研究小组中，对高中生到研究生院的学生的培训是最重要的，因为通过各种外展活动和研究机会，STEM中代表性不足的少数群体的培训也不断提高。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的研究结果中获得经验，从而为这些早期的职业计算化学家做好准备，以在其未来的科学职业中蓬勃发展。此外，在Wilson实验室中，STEM中代表性不足的少数族裔的增加和前进是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，通常需要非常需要的信息。但是，由于广泛的计算要求，计算化学的长期挑战之一是实现化学精确的能量。 Wilson博士和她的研究小组正在开发一个针对过渡金属和重型元素的准确，高效且易于使用的量子机械方法的家庭。 她的方法提供了一组完整的AB启动复合策略，可以在周期表中应用，并为该领域提供新颖，可访问的方法来接近较重的元素。对于一系列挑战，需要进行此类方法，包括在光化学过程中表征电荷传输状态，这些过程在传感器，探针，开关和有机发光二极管等应用中很重要。 所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。该奖项反映了NSF的法定任务，并且使用基金会的知识分子优点和更广泛的影响审查标准，被认为值得通过评估来提供支持。

项目成果

Multireference calculations on the ground and lowest excited states and dissociation energy of LuF

• DOI: 10.1063/5.0052312
• 发表时间: 2021-06-28
• 期刊: JOURNAL OF CHEMICAL PHYSICS
• 影响因子: 4.4
• 作者: Almeida, Nuno M. S.;Melin, Timothe R. L.;Wilson, Angela K.
• 通讯作者: Wilson, Angela K.

Super ccCA (s-ccCA): an approach for accurate transition metal thermochemistry

Super ccCA (s-ccCA)：一种精确的过渡金属热化学方法

• DOI: 10.1080/00268976.2021.1963001
• 发表时间: 2021
• 期刊: Molecular Physics
• 影响因子: 1.7
• 作者: Welch, Bradley K.;Almeida, Nuno M.;Wilson, Angela K.
• 通讯作者: Wilson, Angela K.

Considering Density Functional Approaches for Actinide Species: The An66 Molecule Set

• DOI: 10.1021/acs.jpca.1c06155
• 发表时间: 2021-08-09
• 期刊: JOURNAL OF PHYSICAL CHEMISTRY A
• 影响因子: 2.9
• 作者: Aebersold, Lucas E.;Wilson, Angela K.
• 通讯作者: Wilson, Angela K.

Computational chemistry considerations in catalysis: Regioselectivity and metal-ligand dissociation

催化中的计算化学注意事项：区域选择性和金属配体解离

• DOI: 10.1016/j.cattod.2020.07.057
• 发表时间: 2020
• 期刊: Catalysis Today
• 影响因子: 5.3
• 作者: Patel, Prajay;Wilson, Angela K.
• 通讯作者: Wilson, Angela K.

Ab initio composite strategies and multireference approaches for lanthanide sulfides and selenides

镧系元素硫化物和硒化物的从头算复合策略和多参考方法

• DOI: 10.1063/5.0094367
• 发表时间: 2022
• 期刊: The Journal of Chemical Physics
• 作者: S. Almeida, Nuno M.;Melin, Timothé R.;North, Sasha C.;Welch, Bradley K.;Wilson, Angela K.
• 通讯作者: Wilson, Angela K.