Excited-State Solvation Structure of Transition Metal Complexes from Molecular Dynamics Simulations...
Excited-State Solvation Structure of Transition Metal Complexes from Molecular Dynamics Simulations and Assessment of Partial Atomic Charge Methods
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Ithaca: Cornell University Library, arXiv.org
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English
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Ithaca: Cornell University Library, arXiv.org
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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...
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Excited-State Solvation Structure of Transition Metal Complexes from Molecular Dynamics Simulations and Assessment of Partial Atomic Charge Methods
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TN_cdi_proquest_journals_2160078020
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_proquest_journals_2160078020
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E-ISSN
2331-8422
DOI
10.48550/arxiv.1812.09090
