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Quantum chemistry

Computational modeling of CO2 reduction by sodium borohydride

We target the global quest for sustainable energy by benchmarking the impact of solvent model choices on the simulation of solvated reaction mechanisms, crucial for renewable energy catalysis. Centered on the CO2 reduction by sodium borohydride, this research navigates through the complexities of accurately modeling solvent effects in reaction mechanisms, a critical challenge in computational chemistry. We rigorously evaluate various solvent models against computational quantum chemistry and molecular dynamics simulations, establishing benchmarks that highlight the influence of solvent model selection on reaction outcomes. By providing clear benchmarks, our work empowers researchers to make informed choices about solvent models, paving the way for the design of efficient catalysts and advancing the field towards the goal of sustainable energy solutions.

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