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• W1967880706 abstract "Structure and dynamics investigations of Ag(+) in 18.6% aqueous ammonia solution have been carried out by means of the ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulation method. The most important region, the first solvation shell, was treated by ab initio quantum mechanics at the Restricted Hartree-Fock (RHF) level using double-zeta plus polarization basis sets for ammonia and plus ECP for Ag(+). For the remaining region in the system, newly constructed three-body corrected potential functions were used. The average composition of the first solvation shell was found to be [Ag(NH(3))(2)(H(2)O)(2.8)](+). No ammonia exchange process was observed for the first solvation shell, whereas ligand exchange processes occurred with a very short mean residence time of 1.1 ps for the water ligands. No distinct second solvation shell was observed in this simulation." @default.
• W1967880706 created "2016-06-24" @default.
• W1967880706 creator A5003985846 @default.
• W1967880706 creator A5025375284 @default.
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• W1967880706 date "2005-05-01" @default.
• W1967880706 modified "2023-09-26" @default.
• W1967880706 title "Ab Initio QM/MM Simulation of Ag⁺ in 18.6% Aqueous Ammonia Solution: Structure and Dynamics Investigations" @default.
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• W1967880706 doi "https://doi.org/10.1021/jp0462916" @default.
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