Schütz M - Search Results

1

Helical chirality in pentacoordinate zinc complexes-selective access to both pseudoenantiomers with one ligand configuration.

Seitz M, Stempfhuber S, Zabel M, Schütz M, Reiser O. Seitz M, et al. Among authors: schutz m. Angew Chem Int Ed Engl. 2004 Dec 27;44(2):242-5. doi: 10.1002/anie.200460843. Angew Chem Int Ed Engl. 2004. PMID: 15614924 No abstract available.

2

High-accuracy computation of reaction barriers in enzymes.

Claeyssens F, Harvey JN, Manby FR, Mata RA, Mulholland AJ, Ranaghan KE, Schütz M, Thiel S, Thiel W, Werner HJ. Claeyssens F, et al. Among authors: schutz m. Angew Chem Int Ed Engl. 2006 Oct 20;45(41):6856-9. doi: 10.1002/anie.200602711. Angew Chem Int Ed Engl. 2006. PMID: 16991165 No abstract available.

3

Molecular aniline clusters. I. The electronic ground state.

Schemmel D, Schütz M. Schemmel D, et al. Among authors: schutz m. J Chem Phys. 2010 May 7;132(17):174303. doi: 10.1063/1.3419505. J Chem Phys. 2010. PMID: 20459165

4

A conclusive mechanism of the photoinduced reaction cascade in blue light using flavin photoreceptors.

Sadeghian K, Bocola M, Schütz M. Sadeghian K, et al. Among authors: schutz m. J Am Chem Soc. 2008 Sep 17;130(37):12501-13. doi: 10.1021/ja803726a. Epub 2008 Aug 23. J Am Chem Soc. 2008. PMID: 18722438

5

Stacking energies for average B-DNA structures from the combined density functional theory and symmetry-adapted perturbation theory approach.

Fiethen A, Jansen G, Hesselmann A, Schütz M. Fiethen A, et al. Among authors: schutz m. J Am Chem Soc. 2008 Feb 13;130(6):1802-3. doi: 10.1021/ja076781m. Epub 2008 Jan 18. J Am Chem Soc. 2008. PMID: 18201088 No abstract available.

6

Phenol-water(1<or=n<or=3) revisited: an ab initio study on the photophysics of these clusters at the level of coupled cluster response theory.

Schemmel D, Schütz M. Schemmel D, et al. Among authors: schutz m. J Chem Phys. 2007 Nov 7;127(17):174304. doi: 10.1063/1.2794037. J Chem Phys. 2007. PMID: 17994815

7

A QM/MM study on the fast photocycle of blue light using flavin photoreceptors in their light-adapted/active form.

Sadeghian K, Bocola M, Schütz M. Sadeghian K, et al. Among authors: schutz m. Phys Chem Chem Phys. 2010 Aug 21;12(31):8840-6. doi: 10.1039/b925908b. Epub 2010 Jun 8. Phys Chem Chem Phys. 2010. PMID: 20532291

8

Local ab initio methods for calculating optical band gaps in periodic systems. I. Periodic density fitted local configuration interaction singles method for polymers.

Lorenz M, Usvyat D, Schütz M. Lorenz M, et al. Among authors: schutz m. J Chem Phys. 2011 Mar 7;134(9):094101. doi: 10.1063/1.3554209. J Chem Phys. 2011. PMID: 21384944 Free article.

9

On the photophysics of artificial blue-light photoreceptors: an ab initio study on a flavin-based dye dyad at the level of coupled-cluster response theory.

Sadeghian K, Schütz M. Sadeghian K, et al. Among authors: schutz m. J Am Chem Soc. 2007 Apr 4;129(13):4068-74. doi: 10.1021/ja068536t. Epub 2007 Mar 13. J Am Chem Soc. 2007. PMID: 17352477

10

The orbital-specific-virtual local coupled cluster singles and doubles method.

Yang J, Chan GK, Manby FR, Schütz M, Werner HJ. Yang J, et al. Among authors: schutz m. J Chem Phys. 2012 Apr 14;136(14):144105. doi: 10.1063/1.3696963. J Chem Phys. 2012. PMID: 22502499 Free article.

The method is implemented by modifying an efficient projected-atomic-orbital local coupled cluster program (PAO-LCCSD) described recently, [H.-J. Werner and M. Schutz, J. Chem. Phys. 135, 144116 (2011)]. By comparison of both methods we find that the compact represe …

The method is implemented by modifying an efficient projected-atomic-orbital local coupled cluster program (PAO-LCCSD) described recently, [ …

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