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Conformation,hydration, and ligand exchange process of ruthenium nitrosyl complexes in aqueous solution: Free-energy calculations by a combination of molecular-orbital theories and different solvent models |
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| Authors: | Kentaro Kido Masashi Kaneko |
| Institution: | 1. Nuclear Safety Research Center, Japan Atomic Energy Agency, Tokai-mura Naka-gun, Japan;2. Nuclear Science and Engineering Center, Japan Atomic Energy Agency, Tokai-mura Naka-gun, Japan |
| Abstract: | |
| Keywords: | free energy and multicenter molecular Ornstein–Zernike method hydration structure molecular-orbital calculation ruthenium nitrosyl |