Neese F - Search Results

1

Preference towards five-coordination in Ti silicalite-1 upon molecular adsorption.

Gallo E, Bonino F, Swarbrick JC, Petrenko T, Piovano A, Bordiga S, Gianolio D, Groppo E, Neese F, Lamberti C, Glatzel P. Gallo E, et al. Among authors: neese f. Chemphyschem. 2013 Jan 14;14(1):79-83. doi: 10.1002/cphc.201200893. Epub 2012 Nov 26. Chemphyschem. 2013. PMID: 23184905 No abstract available.

2

Vibrational markers for the open-shell character of transition metal bis-dithiolenes: an infrared, resonance raman, and quantum chemical study.

Petrenko T, Ray K, Wieghardt KE, Neese F. Petrenko T, et al. Among authors: neese f. J Am Chem Soc. 2006 Apr 5;128(13):4422-36. doi: 10.1021/ja0578451. J Am Chem Soc. 2006. PMID: 16569020

3

Joint spectroscopic and theoretical investigations of transition metal complexes involving non-innocent ligands.

Ray K, Petrenko T, Wieghardt K, Neese F. Ray K, et al. Among authors: neese f. Dalton Trans. 2007 Apr 28;(16):1552-66. doi: 10.1039/b700096k. Epub 2007 Mar 26. Dalton Trans. 2007. PMID: 17426855

4

Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy.

Petrenko T, Neese F. Petrenko T, et al. Among authors: neese f. J Chem Phys. 2007 Oct 28;127(16):164319. doi: 10.1063/1.2770706. J Chem Phys. 2007. PMID: 17979350

5

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. Among authors: neese f. J Phys Chem A. 2008 Dec 18;112(50):12936-43. doi: 10.1021/jp803174m. J Phys Chem A. 2008. PMID: 18698746

6

A new quantum chemical approach to the magnetic properties of oligonuclear transition-metal complexes: application to a model for the tetranuclear manganese cluster of photosystem II.

Pantazis DA, Orio M, Petrenko T, Zein S, Bill E, Lubitz W, Messinger J, Neese F. Pantazis DA, et al. Among authors: neese f. Chemistry. 2009;15(20):5108-23. doi: 10.1002/chem.200802456. Chemistry. 2009. PMID: 19326375

7

Structure of the oxygen-evolving complex of photosystem II: information on the S(2) state through quantum chemical calculation of its magnetic properties.

Pantazis DA, Orio M, Petrenko T, Zein S, Lubitz W, Messinger J, Neese F. Pantazis DA, et al. Among authors: neese f. Phys Chem Chem Phys. 2009 Aug 21;11(31):6788-98. doi: 10.1039/b907038a. Epub 2009 Jun 23. Phys Chem Chem Phys. 2009. PMID: 19639153

8

Magnetic and spectroscopic properties of mixed valence manganese(III,IV) dimers: a systematic study using broken symmetry density functional theory.

Orio M, Pantazis DA, Petrenko T, Neese F. Orio M, et al. Among authors: neese f. Inorg Chem. 2009 Aug 3;48(15):7251-60. doi: 10.1021/ic9005899. Inorg Chem. 2009. PMID: 19722694

9

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: neese f. J Am Chem Soc. 2010 Jul 21;132(28):9715-27. doi: 10.1021/ja101281e. J Am Chem Soc. 2010. PMID: 20578760

10

Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelization.

Petrenko T, Kossmann S, Neese F. Petrenko T, et al. Among authors: neese f. J Chem Phys. 2011 Feb 7;134(5):054116. doi: 10.1063/1.3533441. J Chem Phys. 2011. PMID: 21303101

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