DeBeer S - Search Results

1

A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy.

Roemelt M, Maganas D, DeBeer S, Neese F. Roemelt M, et al. Among authors: debeer s. J Chem Phys. 2013 May 28;138(20):204101. doi: 10.1063/1.4804607. J Chem Phys. 2013. PMID: 23742448

2

Six-membered electron transfer series [V(dithiolene)(3)](z) (z = 1+, 0, 1-, 2-, 3-, 4-). An X-ray absorption spectroscopic and density functional theoretical study.

Sproules S, Weyhermüller T, Debeer S, Wieghardt K. Sproules S, et al. Among authors: debeer s. Inorg Chem. 2010 Jun 7;49(11):5241-61. doi: 10.1021/ic100344f. Inorg Chem. 2010. PMID: 20438108

3

Probing valence orbital composition with iron Kbeta X-ray emission spectroscopy.

Lee N, Petrenko T, Bergmann U, Neese F, DeBeer S. Lee N, et al. Among authors: debeer s. J Am Chem Soc. 2010 Jul 21;132(28):9715-27. doi: 10.1021/ja101281e. J Am Chem Soc. 2010. PMID: 20578760

4

Valence-to-core X-ray emission spectroscopy: a sensitive probe of the nature of a bound ligand.

Pollock CJ, DeBeer S. Pollock CJ, et al. Among authors: debeer s. J Am Chem Soc. 2011 Apr 13;133(14):5594-601. doi: 10.1021/ja200560z. Epub 2011 Mar 18. J Am Chem Soc. 2011. PMID: 21417349

5

A fully delocalized mixed-valence bis-μ(thiolato) dicopper complex: a structural and functional model of the biological CuA center.

Gennari M, Pécaut J, DeBeer S, Neese F, Collomb MN, Duboc C. Gennari M, et al. Among authors: debeer s. Angew Chem Int Ed Engl. 2011 Jun 14;50(25):5662-6. doi: 10.1002/anie.201100605. Epub 2011 May 9. Angew Chem Int Ed Engl. 2011. PMID: 21557415 No abstract available.

6

Manganese Kβ X-ray emission spectroscopy as a probe of metal-ligand interactions.

Beckwith MA, Roemelt M, Collomb MN, DuBoc C, Weng TC, Bergmann U, Glatzel P, Neese F, DeBeer S. Beckwith MA, et al. Among authors: debeer s. Inorg Chem. 2011 Sep 5;50(17):8397-409. doi: 10.1021/ic200970t. Epub 2011 Aug 1. Inorg Chem. 2011. PMID: 21805960

7

X-ray absorption spectroscopy.

Debeer S. Debeer S. Methods Mol Biol. 2011;766:165-76. doi: 10.1007/978-1-61779-194-9_11. Methods Mol Biol. 2011. PMID: 21833867

8

Experimental and computational investigation of thiolate alkylation in Ni(II) and Zn(II) complexes: role of the metal on the sulfur nucleophilicity.

Gennari M, Retegan M, DeBeer S, Pécaut J, Neese F, Collomb MN, Duboc C. Gennari M, et al. Among authors: debeer s. Inorg Chem. 2011 Oct 17;50(20):10047-55. doi: 10.1021/ic200899w. Epub 2011 Sep 20. Inorg Chem. 2011. PMID: 21932763

9

Prediction of high-valent iron K-edge absorption spectra by time-dependent density functional theory.

Chandrasekaran P, Stieber SC, Collins TJ, Que L Jr, Neese F, DeBeer S. Chandrasekaran P, et al. Among authors: debeer s. Dalton Trans. 2011 Nov 14;40(42):11070-9. doi: 10.1039/c1dt11331c. Epub 2011 Sep 29. Dalton Trans. 2011. PMID: 21956429 Free PMC article.

10

A step beyond the Feltham-Enemark notation: spectroscopic and correlated ab initio computational support for an antiferromagnetically coupled M(II)-(NO)- description of Tp*M(NO) (M = Co, Ni).

Tomson NC, Crimmin MR, Petrenko T, Rosebrugh LE, Sproules S, Boyd WC, Bergman RG, DeBeer S, Toste FD, Wieghardt K. Tomson NC, et al. Among authors: debeer s. J Am Chem Soc. 2011 Nov 23;133(46):18785-801. doi: 10.1021/ja206042k. Epub 2011 Nov 2. J Am Chem Soc. 2011. PMID: 22047035

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