Preprint
Sep 2026
Active-Space Quantum Simulation of N$_2$ Hydrogenation at a Ru Single-Atom Site on Ru(0001)
Selective activation of dinitrogen (N$_2$) under mild conditions is difficult: N$\equiv$N is one of the strongest bonds in chemistry, and most heterogeneous catalysts capable of breaking it require high temperature and pressure. Atomically dispersed transition-metal sites offer a computationally tractable route to stud...
Geet Gupta
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