# Beyond the Fit: Towards Efficient Elucidation of Factors that Govern Selectivity and Reactivity in Synthetic Transformations - Models from Electron Density Topology

> **NSF 01002526DB NSF RESEARCH & RELATED ACTIVIT** · Oregon State University (OR) · $649,997

## Abstract

In this project co-funded by the Chemical Mechanism, Function, and Properties Program and the Chemical Synthesis Program of the Chemistry Division of the NSF, Professor Ha-Yeon (Paul) Cheong, a computational chemist at the Chemistry Department of Oregon State University (OSU, Corvallis, OR), and Professor Kevin Brown, a complex systems expert at the College of Pharmacy, have discovered a way to create mathematical models based on electron densities of the computed transition states. This enables scientists to create conceptual models and develop hypotheses of what structural features may lead to the observed chemistry in a fraction of the time it currently takes. This information can then be used to efficiently plan the next experiment. The OSU team will develop and apply these tools as well as share them so that other researchers can effectively use this new method to understand how their complex synthetic reactions work. The team will integrate this new method into upper division undergraduate/graduate chemistry courses. This project also supports collaborative research and training with a faculty member and undergraduate students from Stetson University (DeLand, FL), a primarily undergraduate liberal arts institution (PUI).

In large, complex synthetic reactions, one hopes that computer models may be able to resolve the mystery of how these powerful reactions function. However, it is here where computational results are often the most bewildering. This grant addresses th

## Key facts

- **NSF award ID:** 2454071
- **Awardee organization:** Oregon State University (OR)
- **SAM.gov UEI:** MZ4DYXE1SL98
- **PI:** Ha-Yeon Cheong
- **Primary program:** 01002526DB NSF RESEARCH & RELATED ACTIVIT
- **All programs:** Artificial Intelligence (AI), REU SUPP-Res Exp for Ugrd Supp
- **Estimated total:** $649,997
- **Funds obligated:** $649,997
- **Transaction type:** Standard Grant
- **Period:** 09/01/2025 → 08/31/2028

## Primary source

NSF Award Search: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2454071

## Citation

> US National Science Foundation, Award 2454071, Beyond the Fit: Towards Efficient Elucidation of Factors that Govern Selectivity and Reactivity in Synthetic Transformations - Models from Electron Density Topology. Retrieved via AI Analytics 2026-06-06 from https://api.ai-analytics.org/grant/nsf/2454071. Licensed CC0.

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