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Consequences of Overfitting the van der Waals Radii of Ions.
Smith M, Li Z, Landry L, Merz KM Jr, Li P. Smith M, et al. Among authors: li z, li p. J Chem Theory Comput. 2023 Apr 11;19(7):2064-2074. doi: 10.1021/acs.jctc.2c01255. Epub 2023 Mar 23. J Chem Theory Comput. 2023. PMID: 36952374
Parameterization of Monovalent Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models.
Sengupta A, Li Z, Song LF, Li P, Merz KM Jr. Sengupta A, et al. Among authors: li z, li p. J Chem Inf Model. 2021 Feb 22;61(2):869-880. doi: 10.1021/acs.jcim.0c01390. Epub 2021 Feb 4. J Chem Inf Model. 2021. PMID: 33538599 Free PMC article.
These monovalent ions contain eight cations including alkali metal ions (Li(+), Na(+), K(+), Rb(+), Cs(+)), transition-metal ions (Cu(+) and Ag(+)), and Tl(+) from the boron family, along with four halide anions (F(-), Cl(-), Br(-), I(-)). ...The improved performance of th …
These monovalent ions contain eight cations including alkali metal ions (Li(+), Na(+), K(+), Rb(+), Cs(+)), transition-metal ions (Cu …
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