Ye S - Search Results

1

Electronic Structure of a Formal Iron(0) Porphyrin Complex Relevant to CO₂ Reduction.

Römelt C, Song J, Tarrago M, Rees JA, van Gastel M, Weyhermüller T, DeBeer S, Bill E, Neese F, Ye S. Römelt C, et al. Among authors: ye s. Inorg Chem. 2017 Apr 17;56(8):4746-4751. doi: 10.1021/acs.inorgchem.7b00401. Epub 2017 Apr 5. Inorg Chem. 2017. PMID: 28379689

2

Theoretical bioinorganic chemistry: the electronic structure makes a difference.

Kirchner B, Wennmohs F, Ye S, Neese F. Kirchner B, et al. Among authors: ye s. Curr Opin Chem Biol. 2007 Apr;11(2):134-41. doi: 10.1016/j.cbpa.2007.02.026. Epub 2007 Mar 8. Curr Opin Chem Biol. 2007. PMID: 17349817 Review.

3

Spectroscopic and computational evaluation of the structure of the high-spin Fe(IV)-oxo intermediates in taurine: alpha-ketoglutarate dioxygenase from Escherichia coli and its His99Ala ligand variant.

Sinnecker S, Svensen N, Barr EW, Ye S, Bollinger JM Jr, Neese F, Krebs C. Sinnecker S, et al. Among authors: ye s. J Am Chem Soc. 2007 May 16;129(19):6168-79. doi: 10.1021/ja067899q. Epub 2007 Apr 24. J Am Chem Soc. 2007. PMID: 17451240

4

The electronic structure of iron corroles: a combined experimental and quantum chemical study.

Ye S, Tuttle T, Bill E, Simkhovich L, Gross Z, Thiel W, Neese F. Ye S, et al. Chemistry. 2008;14(34):10839-51. doi: 10.1002/chem.200801265. Chemistry. 2008. PMID: 18956397

5

Calibration of modern density functional theory methods for the prediction of 57Fe Mössbauer isomer shifts: meta-GGA and double-hybrid functionals.

Römelt M, Ye S, Neese F. Römelt M, et al. Among authors: ye s. Inorg Chem. 2009 Feb 2;48(3):784-5. doi: 10.1021/ic801535v. Inorg Chem. 2009. PMID: 19102678

6

Quantum chemical studies of C-H activation reactions by high-valent nonheme iron centers.

Ye S, Neese F. Ye S, et al. Curr Opin Chem Biol. 2009 Feb;13(1):89-98. doi: 10.1016/j.cbpa.2009.02.007. Epub 2009 Mar 9. Curr Opin Chem Biol. 2009. PMID: 19272830

7

Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co(II) complexes.

Sundararajan M, Ganyushin D, Ye S, Neese F. Sundararajan M, et al. Among authors: ye s. Dalton Trans. 2009 Aug 14;(30):6021-36. doi: 10.1039/b902743b. Epub 2009 May 21. Dalton Trans. 2009. PMID: 19623403

8

Family of V(III)-tristhiolato complexes relevant to functional models of vanadium nitrogenase: synthesis and electronic structure investigations by means of high-frequency and -field electron paramagnetic resonance coupled to quantum chemical computations.

Ye S, Neese F, Ozarowski A, Smirnov D, Krzystek J, Telser J, Liao JH, Hung CH, Chu WC, Tsai YF, Wang RC, Chen KY, Hsu HF. Ye S, et al. Inorg Chem. 2010 Feb 1;49(3):977-88. doi: 10.1021/ic9017745. Inorg Chem. 2010. PMID: 20028109

9

Accurate modeling of spin-state energetics in spin-crossover systems with modern density functional theory.

Ye S, Neese F. Ye S, et al. Inorg Chem. 2010 Feb 1;49(3):772-4. doi: 10.1021/ic902365a. Inorg Chem. 2010. PMID: 20050628

10

The unusual electronic structure of dinitrosyl iron complexes.

Ye S, Neese F. Ye S, et al. J Am Chem Soc. 2010 Mar 24;132(11):3646-7. doi: 10.1021/ja9091616. J Am Chem Soc. 2010. PMID: 20196538

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