Computation of methodology-independent single-ion solvation properties from molecular simulations
IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water
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Date
2011-04
Publication Type
Journal Article
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yes
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published
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134 (14)
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144104
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American Institute of Physics
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Subject
boundary-value problems; bromine; caesium; fluorine; free energy; iodine; ion-molecule reactions; Lennard-Jones potential; lithium; potassium; rubidium; sodium; solvation; van der Waals forces
Organisational unit
03304 - Van Gunsteren, Wilfred F. (emeritus)
Notes
Received 3 May 2010, Accepted 8 December 2010, Published online 8 April 2011.