DeBeer George S - Search Results

1

Prediction of iron K-edge absorption spectra using time-dependent density functional theory.

DeBeer George S, Petrenko T, Neese F. DeBeer George S, et al. J Phys Chem A. 2008 Dec 18;112(50):12936-43. doi: 10.1021/jp803174m. J Phys Chem A. 2008. PMID: 18698746

2

Electronic structure and spectroscopy of "superoxidized" iron centers in model systems: theoretical and experimental trends.

Berry JF, DeBeer George S, Neese F. Berry JF, et al. Among authors: debeer george s. Phys Chem Chem Phys. 2008 Aug 14;10(30):4361-74. doi: 10.1039/b801803k. Epub 2008 Jun 2. Phys Chem Chem Phys. 2008. PMID: 18654674

3

Description of the ground-state covalencies of the bis(dithiolato) transition-metal complexes from X-ray absorption spectroscopy and time-dependent density-functional calculations.

Ray K, Debeer George S, Solomon EI, Wieghardt K, Neese F. Ray K, et al. Among authors: debeer george s. Chemistry. 2007;13(10):2783-97. doi: 10.1002/chem.200601425. Chemistry. 2007. PMID: 17290468

4

Characterization of a genuine iron(V)-nitrido species by nuclear resonant vibrational spectroscopy coupled to density functional calculations.

Petrenko T, DeBeer George S, Aliaga-Alcalde N, Bill E, Mienert B, Xiao Y, Guo Y, Sturhahn W, Cramer SP, Wieghardt K, Neese F. Petrenko T, et al. Among authors: debeer george s. J Am Chem Soc. 2007 Sep 12;129(36):11053-60. doi: 10.1021/ja070792y. Epub 2007 Aug 21. J Am Chem Soc. 2007. PMID: 17711275

Recently, we have synthesized and characterized an [Fe(V)-nitrido-cyclam-acetato]+ complex, which has been characterized by Mossbauer, magnetic susceptibility data, and XAS spectroscopies combined with DFT calculations (Aliaga-Alcade, N.; DeBeer George, S.; B …

Recently, we have synthesized and characterized an [Fe(V)-nitrido-cyclam-acetato]+ complex, which has been characterized by Mossbauer, magne …

5

Calibration of scalar relativistic density functional theory for the calculation of sulfur K-edge X-ray absorption spectra.

Debeer George S, Neese F. Debeer George S, et al. Inorg Chem. 2010 Feb 15;49(4):1849-53. doi: 10.1021/ic902202s. Inorg Chem. 2010. PMID: 20092349

6

Molecular and electronic structures of oxo-bis(benzene-1,2-dithiolato)chromate(V) monoanions. A combined experimental and density functional study.

Kapre R, Ray K, Sylvestre I, Weyhermüller T, DeBeer George S, Neese F, Wieghardt K. Kapre R, et al. Among authors: debeer george s. Inorg Chem. 2006 May 1;45(9):3499-509. doi: 10.1021/ic051844s. Inorg Chem. 2006. PMID: 16634580

7

Fe L- and K-edge XAS of low-spin ferric corrole: bonding and reactivity relative to low-spin ferric porphyrin.

Hocking RK, DeBeer George S, Gross Z, Walker FA, Hodgson KO, Hedman B, Solomon EI. Hocking RK, et al. Among authors: debeer george s. Inorg Chem. 2009 Feb 16;48(4):1678-88. doi: 10.1021/ic802248t. Inorg Chem. 2009. PMID: 19149467 Free PMC article.

8

Metal and ligand K-edge XAS of titanium-TEMPO complexes: determination of oxidation states and insights into Ti-O bond homolysis.

Debeer George S, Huang KW, Waymouth RM, Solomon EI. Debeer George S, et al. Inorg Chem. 2006 May 29;45(11):4468-77. doi: 10.1021/ic060402t. Inorg Chem. 2006. PMID: 16711697

9

Fe L-edge X-ray absorption spectroscopy determination of differential orbital covalency of siderophore model compounds: electronic structure contributions to high stability constants.

Hocking RK, DeBeer George S, Raymond KN, Hodgson KO, Hedman B, Solomon EI. Hocking RK, et al. Among authors: debeer george s. J Am Chem Soc. 2010 Mar 24;132(11):4006-15. doi: 10.1021/ja9090098. J Am Chem Soc. 2010. PMID: 20187651 Free PMC article.

10

Sulfur K-edge X-ray absorption spectroscopy as a probe of ligand-metal bond covalency: metal vs ligand oxidation in copper and nickel dithiolene complexes.

Sarangi R, DeBeer George S, Rudd DJ, Szilagyi RK, Ribas X, Rovira C, Almeida M, Hodgson KO, Hedman B, Solomon EI. Sarangi R, et al. Among authors: debeer george s. J Am Chem Soc. 2007 Feb 28;129(8):2316-26. doi: 10.1021/ja0665949. Epub 2007 Feb 2. J Am Chem Soc. 2007. PMID: 17269767 Free PMC article.

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