# Computational design of Solvated-electron-based Materials for Applications in Redox Chemistry and Quantum Information

> **NSF 01002526DB NSF RESEARCH & RELATED ACTIVIT** · Auburn University (AL) · $672,903

## Abstract

With support from the Chemical Structure and Dynamics (CSD) program in the Division of Chemistry, Professors Evangelos Miliordos, Marcelo Kuroda, and Konstantin Klyukin of Auburn University are employing computational methods to a novel class of electronic materials known as solvated electron precursor electrides (SEPEs). Electrides are materials comprised of atomic or molecular layers with diffuse electrons occupying the interstitial space between the layers. These diffuse electrons could give rise to new electronic and magnetic properties that could be harnessed for a range of technologies, including advanced quantum computing, but their behavior is difficult to describe, making it difficult to connect it with the underlying molecular framework. Professor Miliordos, Kuroda, and Klyukin and their students will develop state-of-the-art computational simulations based on molecular and periodic approaches to model these diffuse electrons. Their work could clarify the structure-property-function relationships in these systems and advance the rational design and experimental realization of SEPE-based materials. The project will also provide research opportunities for graduate and undergraduate students and thus contribute to the development of STEM workforce.

Solvated electron precursors are made of a positively charged metal centers fully coordinated by ligands which can sustain at least one peripheral diffuse electron, not bound to a specific atom or molecule. The aggregatio

## Key facts

- **NSF award ID:** 2514626
- **Awardee organization:** Auburn University (AL)
- **SAM.gov UEI:** DMQNDJDHTDG4
- **PI:** Evangelos Miliordos
- **Primary program:** 01002526DB NSF RESEARCH & RELATED ACTIVIT
- **All programs:** EXP PROG TO STIM COMP RES, QUANTUM INFORMATION SCIENCE
- **Estimated total:** $672,903
- **Funds obligated:** $672,903
- **Transaction type:** Standard Grant
- **Period:** 09/01/2025 → 08/31/2028

## Primary source

NSF Award Search: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2514626

## Citation

> US National Science Foundation, Award 2514626, Computational design of Solvated-electron-based Materials for Applications in Redox Chemistry and Quantum Information. Retrieved via AI Analytics 2026-06-08 from https://api.ai-analytics.org/grant/nsf/2514626. Licensed CC0.

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