Planning: PREC: The UC Merced/MolSSI Chemical Computation and Theory Pathway Program

规划：PREC：加州大学默塞德分校/MolSSI 化学计算和理论衔接课程

• 批准号: 2335166
• 负责人: Hrant Hratchian
• 金额: $ 18.4万
• 依托单位: University of California - Merced
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-11-15 至 2025-10-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2335166&HistoricalAwards=false
• 关键词: Planning; PREC; UC; Merced; MolSSI

In this planning grant, funded by the Chemistry Division at NSF, Professors Hrant Hratchian, Christine Isborn, Aurora Pribram-Jones, Liang Shi, and David Strubbe of the University of California, Merced work with the Molecular Sciences Software Institute (MolSSI) to develop a partnership that could form the basis of a future submission to the Partnerships for Research and Education in Chemistry (PREC) program. Specifically, this planning grant examines and develops a Chemical Computation and Theory Pathway (CCTP) program bringing together scientists at the University of California, Merced (UC Merced), a Hispanic Serving Institution, and the NSF-CHE supported MolSSI. The planning project aims to develop the CCTP program to advance chemical computation and theory and to broaden participation of persons from underrepresented communities in the chemical research enterprise. The CCTP planning project involves three key activities: (1) in person team meetings; (2) research community discussions; and (3) periodic team member teleconference meetings. The CCTP vision develops a program enhancing diversity in the chemical sciences research and training pipeline.The CCTP program vision employs a combination of frontier science, student and faculty exchanges, an undergraduate research experiences, and integrated community outreach and engagement activities. This project further provides the CCTP team an opportunity to develop a program based on best practices for enhancing persistence and research success by underrepresented communities in STEM (science, technology, engineering and mathematics) fields and build community support for high impact, off campus research experiences for UC Merced students. This award brings together a strong computational and theoretical chemistry team to plan a high-impact PREC program. The CCTP program aligns intellectual interests between the team partners and the CCTP planning project provides intentional space for identifying scientific collaborations between the partners and deepening scientific synergies three research thrusts: (1) electronic structure theory; (2) molecular and electron dynamics; and (3) spectral simulation and modeling. The planning project supports the team's work to develop a PREC program that will promote research excellence, equity, diversity, and inclusion, built on a framework integrating high-impact chemistry research with supporting intervention platforms. The team aims to prepare a PREC Pathway proposal that will provide a model approach for improving diversity in chemistry and enhancing the quality of computational and theoretical chemistry research in the future. Broader impacts of this planning project are significant. The team meetings are expected to build synergies, yielding a strong PREC proposal. Additionally, team interactions will provide opportunities for team members to exchange research and training ideas tangential to the core PREC proposal planning objectives. Such interactions will enrich all team members, current trainees, and broader computational and theoretical chemistry research 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.

在这项由 NSF 化学部资助的规划拨款中，加州大学默塞德分校的 Hrant Hratchian、Christine Isborn、Aurora Pribram-Jones、Liang Shi 和 David Strubbe 教授与分子科学软件研究所 (MolSSI) 合作开发这种伙伴关系可以构成未来向化学研究和教育伙伴关系（PREC）计划提交的基础。具体来说，这笔规划拨款将审查和开发化学计算和理论途径 (CCTP) 计划，该计划汇集了西班牙裔服务机构加州大学默塞德分校 (UC Merced) 和 NSF-CHE 支持的 MolSSI 的科学家。该规划项目旨在开发 CCTP 计划，以推进化学计算和理论，并扩大化学研究企业中代表性不足社区人员的参与。 CCTP 规划项目涉及三项关键活动：（1）面对面团队会议； (2) 研究界讨论； (3) 定期召开团队成员电话会议。 CCTP 的愿景是制定一个增强化学科学研究和培训渠道多样性的计划。CCTP 计划的愿景将前沿科学、学生和教师交流、本科生研究经验以及综合社区外展和参与活动结合起来。该项目进一步为 CCTP 团队提供了一个机会，让他们能够开发一个基于最佳实践的计划，以提高 STEM（科学、技术、工程和数学）领域代表性不足的社区的持久性和研究成功率，并为高影响力的校外研究体验建立社区支持对于加州大学默塞德分校的学生。该奖项汇集了强大的计算和理论化学团队来规划一个高影响力的 PREC 项目。 CCTP计划协调了团队合作伙伴之间的智力兴趣，CCTP规划项目为确定合作伙伴之间的科学合作和深化三个研究主旨的科学协同作用提供了有意的空间：（1）电子结构理论； (2)分子和电子动力学； (3)光谱模拟和建模。该规划项目支持该团队开发 PREC 计划的工作，该计划将促进研究卓越、公平、多样性和包容性，该计划建立在将高影响力化学研究与支持干预平台相结合的框架之上。该团队的目标是准备一项 PREC Pathway 提案，该提案将为提高化学多样性并提高未来计算和理论化学研究的质量提供模型方法。该规划项目的更广泛影响是重大的。团队会议预计将产生协同效应，产生强有力的 PREC 提案。此外，团队互动将为团队成员提供交流与 PREC 核心提案规划目标相关的研究和培训想法的机会。这种互动将丰富所有团队成员、当前学员以及更广泛的计算和理论化学研究社区。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。