Researchers at the University of Illinois at Urbana-Champaign have developed a new theoretical model that may lower the computational cost of predicting chemical-reaction energetics while maintaining accuracy. The work is led by Alexander V. Mironenko, a professor in the Department of Chemical and Biomolecular Engineering. His group has introduced a formalism that rethinks how reference states are defined in density functional theory, offering a potentially more efficient way to calculate bond energies, reaction pathways and the energetic landscapes that underpin chemical engineering.
Mironenko, A. v., Leung, L., & Zhuang, J. (2025). Self-consistent equations for nonempirical tight-binding theory. The Journal of Chemical Physics, 163(16). https://doi.org/10.1063/5.0276043
The team’s recent publication outlines a shift from the traditional “independent-electron” approach to what they call an independent-atom reference state. Conventional quantum-chemical methods treat electrons as individual particles whose interactions must be solved simultaneously. This is rigorous but computationally expensive, especially for molecules with many electrons. Mironenko’s group instead describes atoms themselves as the fundamental units in the reference model. By doing so, many of the difficult many-electron interaction terms simplify, reducing the mathematical and computational burden.
Alexander V. Mironenko from University of Illinois at Urbana-Champaign stated,
“This is career-defining work. If each subsequent developmental step proves as successful as our initial efforts, we may be on the verge of a revolution in quantum mechanical calculations.”
The formalism resembles a tight-binding model, but it is derived without empirical parameter fitting. This gives it two benefits that often do not coexist: the efficiency of semi-empirical approaches and the physical grounding of first-principles theory. The researchers report that when applied to common test molecules such as O₂, N₂ and F₂, the method reproduced equilibrium bond lengths and dissociation curves with accuracy comparable to high-level quantum methods. In certain regimes, particularly at large inter-atomic separations where many approximations tend to fail, the new model performed even better.
For engineers and computational scientists, the implications are promising. Reaction engineering, catalysis design and materials modelling often require screening many chemical configurations or reaction pathways. High-fidelity quantum chemistry can provide reliable numbers, but its cost limits how broadly it can be applied. A method that balances physical rigor with reduced computational expense could make large-scale or high-throughput modelling more practical. Problems involving bond breaking, surface interactions or chemically complex environments could especially benefit from a tool that remains stable and reliable far from equilibrium geometries.
There are, however, open questions. The current results focus on small diatomic and triatomic molecules. It remains to be seen how the framework scales to larger organic molecules, extended solids or catalytic surfaces—systems that are central to many engineering applications. Predicting reaction barriers and transition states is another key challenge that will require further development. The method’s integration into existing computational workflows will also matter, including how it can be implemented efficiently in widely used quantum-chemistry software.
Despite these unknowns, the overall direction is significant. Mironenko describes the work as a potentially “career-defining” step, suggesting that continued refinements could shift how reaction energetics are computed across chemistry and engineering. If the method extends successfully to complex systems, it may offer a middle ground between the cost of full quantum calculations and the limitations of current approximate models.
As developments continue, the engineering community will be watching closely. A reliable, non-empirical and computationally efficient framework for chemical energetics would not only accelerate theoretical work but also support practical innovation in energy systems, materials, catalysis and industrial chemistry.
Adrian graduated with a Masters Degree (1st Class Honours) in Chemical Engineering from Chester University along with Harris. His master’s research aimed to develop a standardadised clean water oxygenation transfer procedure to test bubble diffusers that are currently used in the wastewater industry commercial market. He has also undergone placments in both US and China primarely focused within the R&D department and is an associate member of the Institute of Chemical Engineers (IChemE).
