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Items: 1 to 20 of 175

1.

Predicting the stability constants of metal-ion complexes from first principles.

Gutten O, Rulíšek L.

Inorg Chem. 2013 Sep 16;52(18):10347-55. doi: 10.1021/ic401037x. Epub 2013 Sep 3.

PMID:
24000817
2.

Interaction of metal ions with biomolecular ligands: how accurate are calculated free energies associated with metal ion complexation?

Gutten O, Beššeová I, Rulíšek L.

J Phys Chem A. 2011 Oct 20;115(41):11394-402. doi: 10.1021/jp205442p. Epub 2011 Sep 2. Erratum in: J Phys Chem A. 2012 Aug 16;116(32):8407.

PMID:
21888367
3.

DFT-UX3LYP studies on the coordination chemistry of Ni2+. Part 1: Six coordinate [Ni(NH3)n(H2O)(6-n)]2+ complexes.

Varadwaj PR, Cukrowski I, Marques HM.

J Phys Chem A. 2008 Oct 23;112(42):10657-66. doi: 10.1021/jp803961s. Epub 2008 Sep 30.

PMID:
18823109
5.

Metal complexation and biodegradation of EDTA and S,S-EDDS: a density functional theory study.

Chen L, Liu T, Ma C.

J Phys Chem A. 2010 Jan 14;114(1):443-54. doi: 10.1021/jp904296m.

PMID:
20017479
7.

Selectivity of the highly preorganized tetradentate ligand 2,9-di(pyrid-2-yl)-1,10-phenanthroline for metal ions in aqueous solution, including lanthanide(III) ions and the uranyl(VI) cation.

Carolan AN, Cockrell GM, Williams NJ, Zhang G, VanDerveer DG, Lee HS, Thummel RP, Hancock RD.

Inorg Chem. 2013 Jan 7;52(1):15-27. doi: 10.1021/ic3002509. Epub 2012 Dec 11.

PMID:
23231454
8.

Prediction of the pKa's of aqueous metal ion +2 complexes.

Jackson VE, Felmy AR, Dixon DA.

J Phys Chem A. 2015 Mar 26;119(12):2926-39. doi: 10.1021/jp5118272. Epub 2015 Mar 16.

PMID:
25721568
9.

Pyridine and phosphonate containing ligands for stable lanthanide complexation. An experimental and theoretical study to assess the solution structure.

Mato-Iglesias M, Balogh E, Platas-Iglesias C, Tóth E, de Blas A, Rodríguez Blas T.

Dalton Trans. 2006 Dec 7;(45):5404-15. Epub 2006 Oct 13.

PMID:
17102866
10.

The amide oxygen donor. Metal ion coordinating properties of the ligand nitrilotriacetamide. A thermodynamic and crystallographic study.

Clapp LA, Siddons CJ, VanDerveer DG, Reibenspies JH, Jones SB, Hancock RD.

Dalton Trans. 2006 Apr 28;(16):2001-7. Epub 2006 Jan 25.

PMID:
16609771
11.

Chelate effect and thermodynamics of metal complex formation in solution: a quantum chemical study.

Vallet V, Wahlgren U, Grenthe I.

J Am Chem Soc. 2003 Dec 3;125(48):14941-50.

PMID:
14640672
12.

Femtomolar Zn(II) affinity in a peptide-based ligand designed to model thiolate-rich metalloprotein active sites.

Petros AK, Reddi AR, Kennedy ML, Hyslop AG, Gibney BR.

Inorg Chem. 2006 Dec 11;45(25):9941-58.

PMID:
17140191
13.

Metals in biomass: from the biological system of elements to reasons of fractionation and element use.

Fränzle S, Markert B.

Environ Sci Pollut Res Int. 2007 Sep;14(6):404-13.

PMID:
17993224
14.

Electronic structure control of the nucleophilicity of transition metal-thiolate complexes: an experimental and theoretical study.

Fox DC, Fiedler AT, Halfen HL, Brunold TC, Halfen JA.

J Am Chem Soc. 2004 Jun 23;126(24):7627-38.

PMID:
15198611
15.

Control of metal ion size-based selectivity through chelate ring geometry. metal ion complexing properties of 2,2'-biimidazole.

Buist D, Williams NJ, Reibenspies JH, Hancock RD.

Inorg Chem. 2010 Jun 7;49(11):5033-9. doi: 10.1021/ic100131z.

PMID:
20446716
16.

Undissociated versus dissociated structures for water clusters and ammonia-water clusters: (H2O)n and NH3(H2O)n-1 (n = 5, 8, 9, 21). Theoretical study.

Karthikeyan S, Singh NJ, Kim KS.

J Phys Chem A. 2008 Jul 24;112(29):6527-32. doi: 10.1021/jp801678r. Epub 2008 Jun 26.

PMID:
18578481
17.

1,4,7,10-tetraazacyclododecane metal complexes as potent promoters of carboxyester hydrolysis under physiological conditions.

Subat M, Woinaroschy K, Anthofer S, Malterer B, König B.

Inorg Chem. 2007 May 14;46(10):4336-56. Epub 2007 Apr 20.

PMID:
17444638
19.

Eight-coordinate Zn(II), Cd(II), and Pb(II) complexes based on a 1,7-diaza-12-crown-4 platform endowed with a remarkable selectivity over Ca(II).

Ferreirós-Martínez R, Esteban-Gómez D, de Blas A, Platas-Iglesias C, Rodríguez-Blas T.

Inorg Chem. 2009 Dec 21;48(24):11821-31. doi: 10.1021/ic901883h.

PMID:
19911785
20.

Synthesis, complexation and water exchange properties of Gd(III)-TTDA-mono and bis(amide) derivatives and their binding affinity to human serum albumin.

Ou MH, Chen YM, Chang YH, Lu WK, Liu GC, Wang YM.

Dalton Trans. 2007 Jul 14;(26):2749-59. Epub 2007 Jun 4.

PMID:
17592591

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