About the CCMSI
The Computational Center for Molecular Structure and Interactions (CCMSI) is an interdisciplinary academic unit devoted to advancing the science and pedagogy of computational chemistry. Established with support from the National Science Foundation through the Centers of Research Excellence in Science and Technology (CREST) program, the Center aligns its activities with best practices in research integrity, transparent reporting, and responsible data stewardship. CCMSI develops and evaluates computational methodologies, deploys high-performance computing (HPC) to address molecular problems of increasing scale, and trains emerging scientists to implement, verify, and communicate computational results in ways that are rigorous, reproducible, and ethically sound.
CCMSI’s research portfolio is intentionally balanced between method development and application. Ongoing projects include prediction of electric response properties in conjugated chains, studies of the dynamics of ureic compounds, conformational analyses of esters and amides, and investigations of interactions between nucleic-acid bases and polar solvents. Our teams use ab initio electronic-structure theory, density functional theory (DFT), molecular dynamics, and hybrid multiscale approaches to characterize structure, energetics, and response functions. Throughout, we emphasize careful benchmarking, sensitivity analysis with respect to basis sets and numerical thresholds, and comparisons to peer-reviewed experimental data when available. We explicitly document model assumptions and limitations so that downstream users can evaluate the fitness of a given approach for their own chemical questions.
Education is central to our mission. CCMSI supports a continuum of learning that spans undergraduate research experiences, focused lecture series, hands-on workshops, and graduate-level mentorship integrated with a Ph.D. program in chemistry. Students learn to prepare inputs, diagnose convergence behavior, interpret output files, manage computational provenance, and prepare figures and narratives that accurately reflect the scope and uncertainty of the results. Because state-of-the-art computational chemistry is collaborative, participants also gain practice in code review, shared repository workflows, and respectful scholarly communication.
The Center’s infrastructure comprises parallel computing clusters, licensed and open-source quantum-chemistry packages, workflow automation, and molecular visualization tools. CCMSI fosters collaborations with national labs, universities, and industry partners to test methods on representative chemical systems and disseminate validated protocols. Where licensing permits, we share reproducible scripts, input templates, and educational materials to accelerate verification by the community. By coupling methodological rigor with inclusive training and responsible dissemination, CCMSI aims to advance the capabilities and credibility of computational chemistry as a discipline.