Coupled density functional/molecular mec
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Iñaki Tuñón; Marilia T.C. Martins-Costa; Claude Millot; Manuel F. Ruiz-López
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Article
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1995
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Elsevier Science
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English
⚖ 583 KB
A recently developed NPT Monte Carlo method using density functional theory/molecular mechanics potentials is applied to study ion hydration. Test calculations for Na+ and Clare in agreement with experimental and classical simulation results. In the case of Br-, the DFT/MM atom-atom radial distribut