Yang, Y., Yu, H., York, D., Elstner, M. & Cui, Q. (2008). Description of phosphate hydrolysis reactions with the self-consistent-charge density-functional-tight-binding (SCC-DFTB) theory: 1. Parameterization. Journal of Chemical Theory and Computation, 4 (12), 2067-2084.
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Publication Details
Yang, Y., Yu, H., York, D., Elstner, M. & Cui, Q. (2008). Description of phosphate hydrolysis reactions with the self-consistent-charge density-functional-tight-binding (SCC-DFTB) theory: 1. Parameterization. Journal of Chemical Theory and Computation, 4 (12), 2067-2084.