Neese F - Search Results

1

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

2

Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties.

Neese F. Neese F. Curr Opin Chem Biol. 2003 Feb;7(1):125-35. doi: 10.1016/s1367-5931(02)00006-6. Curr Opin Chem Biol. 2003. PMID: 12547437 Review.

3

Calculating the electron paramagnetic resonance parameters of exchange coupled transition metal complexes using broken symmetry density functional theory: application to a MnIII/MnIV model compound.

Sinnecker S, Neese F, Noodleman L, Lubitz W. Sinnecker S, et al. Among authors: neese f. J Am Chem Soc. 2004 Mar 3;126(8):2613-22. doi: 10.1021/ja0390202. J Am Chem Soc. 2004. PMID: 14982471

4

Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations.

Neese F. Neese F. J Chem Phys. 2005 Jan 15;122(3):34107. doi: 10.1063/1.1829047. J Chem Phys. 2005. PMID: 15740192

5

Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+.

Fouqueau A, Casida ME, Lawson Daku LM, Hauser A, Neese F. Fouqueau A, et al. Among authors: neese f. J Chem Phys. 2005 Jan 22;122(4):44110. doi: 10.1063/1.1839854. J Chem Phys. 2005. PMID: 15740238

6

Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parameters.

Schöneboom JC, Neese F, Thiel W. Schöneboom JC, et al. Among authors: neese f. J Am Chem Soc. 2005 Apr 27;127(16):5840-53. doi: 10.1021/ja0424732. J Am Chem Soc. 2005. PMID: 15839682

7

Calculation of electric-field gradients based on higher-order generalized Douglas-Kroll transformations.

Neese F, Wolf A, Fleig T, Reiher M, Hess BA. Neese F, et al. J Chem Phys. 2005 May 22;122(20):204107. doi: 10.1063/1.1904589. J Chem Phys. 2005. PMID: 15945713

8

Calculation of solvent shifts on electronic g-tensors with the conductor-like screening model (COSMO) and its self-consistent generalization to real solvents (direct COSMO-RS).

Sinnecker S, Rajendran A, Klamt A, Diedenhofen M, Neese F. Sinnecker S, et al. Among authors: neese f. J Phys Chem A. 2006 Feb 16;110(6):2235-45. doi: 10.1021/jp056016z. J Phys Chem A. 2006. PMID: 16466261

9

Theoretical spectroscopy of model-nonheme [Fe(IV)OL5]2+ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methods.

Neese F. Neese F. J Inorg Biochem. 2006 Apr;100(4):716-26. doi: 10.1016/j.jinorgbio.2006.01.020. Epub 2006 Feb 28. J Inorg Biochem. 2006. PMID: 16504299

10

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

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