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- W2024013367 abstract "Abstract Quantum chemistry based potentials for classical molecular dynamic (MD) simulations have been derived for K+ cation in water. Water was represented using the SPC/E, TIP4P, RPOL potentials. The K+–water potentials were parameterized to reproduce the quantum chemistry binding energy of a K+/water complex. The gas-phase binding energies and enthalpies, the excess enthalpy and free energy of K+ hydration, K+ hydration structure and K+ mobility were determined from molecular mechanics and MD simulations, and compared with experimental data. All potentials were able to accurately predict K+ hydration structure and K+ self-diffusion coefficient at infinite dilution limit." @default.
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- W2024013367 date "2001-03-01" @default.
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- W2024013367 title "Polarizable and nonpolarizable potentials for K+ cation in water" @default.
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- W2024013367 doi "https://doi.org/10.1016/s0009-2614(01)00109-9" @default.
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