New Non-Empirical Tight-Binding Theory Boosts Accuracy of Bond Energy Calculations

November 20, 2025
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

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