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Henriksen","submitted_at":"2018-12-21T12:50:08Z","abstract_excerpt":"In this work, we investigate the excited-state solute and solvation structure of $\\mathrm{[Ru(bpy)_3]^{2+}}$, $\\mathrm{[Fe(bpy)_3]^{2+}}$, $\\mathrm{[Fe(bmip)_2]^{2+}}$ and $\\mathrm{[Cu(phen)_2]^{+}}$ (bpy=2,2'-pyridine; bmip=2,6-bis(3-methyl-imidazole-1-ylidine)-pyridine; phen=1,10-phenanthroline) transition metal complexes (TMCs) in terms of solute-solvent radial distribution functions (RDFs) and evaluate the performance of some of the most popular partial atomic charge (PAC) methods for obtaining these RDFs by molecular dynamics (MD) simulations. 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Zederkof, Gianluca Levi, Klaus B. M{\\o}ller, M\\'aty\\'as P\\'apai, Mostafa Abedi, Niels E. Henriksen","submitted_at":"2018-12-21T12:50:08Z","abstract_excerpt":"In this work, we investigate the excited-state solute and solvation structure of $\\mathrm{[Ru(bpy)_3]^{2+}}$, $\\mathrm{[Fe(bpy)_3]^{2+}}$, $\\mathrm{[Fe(bmip)_2]^{2+}}$ and $\\mathrm{[Cu(phen)_2]^{+}}$ (bpy=2,2'-pyridine; bmip=2,6-bis(3-methyl-imidazole-1-ylidine)-pyridine; phen=1,10-phenanthroline) transition metal complexes (TMCs) in terms of solute-solvent radial distribution functions (RDFs) and evaluate the performance of some of the most popular partial atomic charge (PAC) methods for obtaining these RDFs by molecular dynamics (MD) simulations. 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