Elucidating the mechanism of

As they enter exponential expressions, very accurate energy differences are required for the reliable evaluation of the rate constants.

At its core, the detailed understanding and prediction of complex reaction mechanisms then requires highly accurate electronic structure methods.

Our work addresses the question of compelling killer applications for quantum computers.

Although quantum chemistry is a strong candidate, the lack of details of how quantum computers can be used for specific applications makes it difficult to assess whether they will be able to deliver on the promises.

Here, we show how quantum computers can be used to elucidate the reaction mechanism for biological nitrogen fixation in nitrogenase, by augmenting classical calculation of reaction mechanisms with reliable estimates for relative and activation energies that are beyond the reach of traditional methods.

We also show that, taking into account overheads of quantum error correction and gate synthesis, a modular architecture for parallel quantum computers can perform such calculations with components of reasonable complexity.

We show how a quantum computer can be employed to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example.

We discuss how quantum computers can augment classical-computer simulations for such problems, to significantly increase their accuracy and enable hitherto intractable simulations.

Such a mechanistic exploration can lead to thousands of elementary reaction steps (25) whose reaction energies must be reliably calculated.

Quantum chemistry simulation has remained an active area within quantum algorithm development, with ever more sophisticated methods being used to reduce the costs of quantum chemistry simulation (12–20).

The promise of exponential speedups for the electronic structure problem has led many to suspect that quantum computers will one day revolutionize chemistry and materials science. Not the least of these is the question of how exactly to use a quantum computer to solve an important problem in chemistry.

The relative energies of all stable structures determine the relative thermodynamical stability.

Differences of the energies of local minima and connecting transition structures determine the rates of interconversion, i.e., the chemical kinetics of the process.

This enzyme accomplishes the remarkable transformation of dinitrogen into two ammonia molecules under ambient conditions.

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