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- W2511552458 abstract "Abstract An investigation of structural and dynamical properties of Ni2+ in liquid ammonia has been carried out via Quantum Mechanical Charge Field Molecular Dynamics. By extending the quantum mechanical region to include first and second solvation shell, a more realistic representation of the system was achieved yielding improved results on present computational facilities. The structural results obtained from the 16 ps trajectory agree well with experimental investigations for various nitrogen-containing Ni2+ systems. Detailed analysis of mean residence time and vibrational properties highlights a rather flexible structure of the first and second shells compared to Ni2+ in aqueous solution." @default.
- W2511552458 created "2016-09-16" @default.
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- W2511552458 date "2016-09-01" @default.
- W2511552458 modified "2023-09-24" @default.
- W2511552458 title "Structure and dynamics of Ni2+ in liquid ammonia: A quantum mechanical charge field molecular dynamics (QMCF-MD) study" @default.
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- W2511552458 doi "https://doi.org/10.1016/j.cplett.2016.09.002" @default.
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