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Showing 1 to 1 of 1 for “"Quantum Mechanical Computation"”.
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Geochemical Insights into Earth Materials from Quantum Mechanical Computation
… and vaterite, is compared using first-principles computational simulation. In each case iodine is most easily accommodated as iodate (IO3) onto the carbonate site. Local strain fields around the iodate solute atom are revealed in the pair distribution functions for the relaxed structures, which …