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NSF的化学部门资助的该计划赠款中，Hrant Hratchian教授，Christine Isborn，Aurora Pribram-Jones，Liang Shi和加利福尼亚大学的David Strubbe与分子科学软件软件研究所（MOLSSI）一起工作，以开发一项合作伙伴关系的伙伴关系（以未来的一部分来制定一部分（一部分），以进行一部分（MOLSSI），以进行一部分（以未来的方式）（以未来的方式）（一部分征收一部分）。具体而言，该计划赠款研究并开发了一个化学计算和理论途径（CCTP）计划，该计划将加利福尼亚大学的科学家，默塞德分校（UC Merced），西班牙裔服务机构和NSF-Che支持Molssi组合在一起。该计划项目旨在制定CCTP计划，以推进化学计算和理论，并扩大来自代表性不足社区化学研究企业的人的参与。 CCTP规划项目涉及三个关键活动：（1）在团队会议上； （2）研究社区讨论； （3）定期团队成员电信会议。 CCTP愿景开发了一项计划，以增强化学科学研究和培训管道中的多样性。CCTP计划愿景采用了边境科学，学生和教师交流，本科研究经验以及综合社区外展和参与活动的结合。该项目进一步为CCTP团队提供了一个基于最佳实践的计划，以增强代表性不足的STEM（科学，技术，工程和数学）领域的持久性和研究成功，并为UC默默无闻的学生提供高影响力的社区支持。该奖项汇集了一个强大的计算和理论化学团队，以计划一个高影响力的PREP计划。 CCTP计划使团队合作伙伴与CCTP计划项目之间的知识兴趣保持一致，为确定合作伙伴之间的科学合作和加深科学协同效应提供了有意的空间：（1）电子结构理论； （2）分子和电子动力学； （3）光谱模拟和建模。计划项目支持团队的工作，以制定一个PREP计划，该计划将促进卓越研究，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上。该团队旨在准备一项PREC道路建议，该建议将提供一种模型方法，以改善化学多样性并提高未来计算和理论化学研究的质量。该计划项目的更广泛影响很大。预计团队会议将建立协同作用，并提出强有力的建议。此外，团队互动将为团队成员提供与核心预先提议计划目标的切线研究和培训思想的机会。这种互动将使所有团队成员，现任学员以及更广泛的计算和理论化学研究社区丰富。该奖项反映了NSF的法定任务，并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获得支持。