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

University Of California - Merced, Merced CA

Investigators

Abstract

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.