Publication: Dehydrogenation free energy of Co$^{2+}$(aq) from density functional theory-based molecular dynamics
Dehydrogenation free energy of Co$^{2+}$(aq) from density functional theory-based molecular dynamics
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Hodel, F. H., & Luber, S. (2017). Dehydrogenation free energy of Co$^{2+}$(aq) from density functional theory-based molecular dynamics. Journal of Chemical Theory and Computation, 13, 974–981. https://doi.org/10.1021/acs.jctc.6b01077
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Electron and proton transfers are important steps occurring in chemical reactions. The often used approach of calculating the energy differences of those steps using methods based on geometry optimizations neglects the influence of dynamic effects. To further investigate this issue and inspired by research in water oxidation, we calculate in the present study the dehydrogenation free energy of aqueous Co2+, which is the free energy change associated with the first step of the water oxidation reaction mechanism of recently investigated
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- Hodel, Florian H
- Luber, Sandra
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Hodel, F. H., & Luber, S. (2017). Dehydrogenation free energy of Co$^{2+}$(aq) from density functional theory-based molecular dynamics. Journal of Chemical Theory and Computation, 13, 974–981. https://doi.org/10.1021/acs.jctc.6b01077
