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Hsueh-Chien Li, Jeng-Da Chai and Ming-Kang Tsai Assessment of dispersion-improved exchange-correlation functionals for the simulation of CO2 binding by alcoholamines International Journal of Quantum Chemistry 114

Version of Record online: 19 MAR 2014 | DOI: 10.1002/qua.24670

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Alcoholamines are part of commercially available technologies for CO2 capture in fossil-fuel power stations. When the accuracy of 15 dispersion-improved density functionals for describing the intermolecular interaction between CO2 and alcoholamines is benchmarked, the performances of the tested functionals are statistically analyzed in respect to three different scenarios for the CO2 capturing process.

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