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

在这项由美国国家科学基金会化学部资助的计划拨款中，默塞德的加州大学的Hrant Hratchian、克莉丝汀Isborn、Aurora Pribram-Jones、Liang Shi和大卫Strubbe教授与分子科学软件研究所（MolSSI）合作，建立了一种伙伴关系，该伙伴关系可能成为未来提交给化学研究和教育伙伴关系（PREC）计划的基础。具体来说，这项规划补助金审查和开发化学计算和理论途径（CCTP）计划汇集了科学家在加州，默塞德（UC默塞德），西班牙裔服务机构的大学，和NSF-CHE支持MolSSI。该规划项目旨在制定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的人员在化学研究企业中的参与。CCTP规划项目涉及三个关键活动：（1）亲自团队会议;（2）研究社区讨论;（3）定期团队成员电话会议。CCTP愿景开发了一个增强化学科学研究和培训管道多样性的计划。CCTP计划愿景采用了前沿科学，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的组合。该项目还为CCTP团队提供了一个机会，可以根据最佳实践制定一项计划，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，并为UC默塞德学生的高影响力校外研究经验建立社区支持。这个奖项汇集了一个强大的计算和理论化学团队，计划一个高影响力的PREC计划。CCTP计划协调了团队合作伙伴之间的知识兴趣，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方向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，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。该团队的目标是准备一个PREC途径提案，该提案将为改善化学多样性和提高未来计算和理论化学研究的质量提供一个模型方法。这一规划项目的广泛影响是重大的。预计小组会议将建立协同作用，产生一个强有力的PREC提案。此外，团队互动将为团队成员提供机会，交流与核心PREC提案规划目标无关的研究和培训想法。这样的互动将丰富所有团队成员，目前的学员，以及更广泛的计算和理论化学研究社区。这个奖项反映了NSF的法定使命，并已被认为是值得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的支持。

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.