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Insights into the reactivity of H2CO3 and its derivatives in bulk water, water clusters, and at the air/water interface: Ab initio molecular dynamics and metadynamics studies
DownloadFall 2014
H2CO3 can decompose into CO2 in water either via the water route (H2CO3 ↔ CO2+H2O ) or the hydroxide route (H2CO3 + H2O ↔ CO2+OH−+H3O+). The water route reactions play a fundamental role in the global carbon cycle, and the hydroxide route reactions play an important role in the regulation of...
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