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Molecular dynamics simulations of ion solvation by flexible‐boundary QM/MM: On‐the‐fly partial charge transfer between QM and MM subsystems |
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| Authors: | Soroosh Pezeshki Hai Lin |
| Institution: | Chemistry Department, CB 194, University of Colorado Denver, Denver, Colorado |
| Abstract: | |
| Keywords: | chemical potential electronegativity equalization polarization ion salvation combined quantum mechanical/molecular mechanical |