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Showing 1 to 3 of 3 for “"Thermo chemistry"”.
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Modeling of solid oxide fuel cells
… elementary reaction kinetics for the thermo-chemistry in the anode, and the detailed electrode kinetics for the electrochemistry at the triple-phase boundary. With regard to the DGM, we corrected the Knudsen diffusion coefficient in the previous model developed by Multidisciplinary …
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Correcting the Self-Interaction Error of Approximate Density Functionals
… a broad range of molecular properties, such as thermo-chemistry, barrier heights of chemical reactions, bond lengths, and most notably, description of processes involving long-range charge transfer. Although LC-ωPBE is not exactly one-electron SIE-free, it can be nearly many-electron SIE-free in …
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Computational thermochemistry of hydrocarbons, oxygenates, cyclic alkanes, and furans
Fundamental thermochemical properties including enthalpies ([Delta]H _{f 298}), entropies (S (T)), heat capacities (C_p(T)), and bond dissociation energies (BDEs) for several common and complex hydrocarbon fuel species are determined using computational chemical methods. [Delta]H _{f 298} values …