Neugebauer J - Search Results

1

Quantum chemical calculation of vibrational spectra of large molecules--Raman and IR spectra for Buckminsterfullerene.

Neugebauer J, Reiher M, Kind C, Hess BA. Neugebauer J, et al. J Comput Chem. 2002 Jul 15;23(9):895-910. doi: 10.1002/jcc.10089. J Comput Chem. 2002. PMID: 11984851

2

Vibrational center-ligand couplings in transition metal complexes.

Neugebauer J, Reiher M. Neugebauer J, et al. J Comput Chem. 2004 Mar;25(4):587-97. doi: 10.1002/jcc.10376. J Comput Chem. 2004. PMID: 14735576

3

Resonance Raman spectra of uracil based on Kramers-Kronig relations using time-dependent density functional calculations and multireference perturbation theory.

Neugebauer J, Hess BA. Neugebauer J, et al. J Chem Phys. 2004 Jun 22;120(24):11564-77. doi: 10.1063/1.1697371. J Chem Phys. 2004. PMID: 15268191

4

The "invisible" 13C NMR chemical shift of the central carbon atom in [(Ph3PAu)6C]2+: a theoretical investigation.

Le Guennic B, Neugebauer J, Reiher M, Autschbach J. Le Guennic B, et al. Among authors: neugebauer j. Chemistry. 2005 Feb 18;11(5):1677-86. doi: 10.1002/chem.200400317. Chemistry. 2005. PMID: 15669075

5

Theoretical study on the spin-state energy splittings and local spin in cationic [Re]-Cn-[Re] complexes.

Herrmann C, Neugebauer J, Gladysz JA, Reiher M. Herrmann C, et al. Among authors: neugebauer j. Inorg Chem. 2005 Sep 5;44(18):6174-82. doi: 10.1021/ic050240l. Inorg Chem. 2005. PMID: 16124793

6

Comment on "gradient-based direct normal-mode analysis" [J. Chem. Phys. 122, 184106 (2005)].

Reiher M, Neugebauer J. Reiher M, et al. Among authors: neugebauer j. J Chem Phys. 2005 Sep 15;123(11):117101. doi: 10.1063/1.2033707. J Chem Phys. 2005. PMID: 16392599 No abstract available.

7

The first photoexcitation step of ruthenium-based models for artificial photosynthesis highlighted by resonance Raman spectroscopy.

Herrmann C, Neugebauer J, Presselt M, Uhlemann U, Schmitt M, Rau S, Popp J, Reiher M. Herrmann C, et al. Among authors: neugebauer j. J Phys Chem B. 2007 May 31;111(21):6078-87. doi: 10.1021/jp071692h. Epub 2007 May 10. J Phys Chem B. 2007. PMID: 17489631

8

Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory.

Kiewisch K, Eickerling G, Reiher M, Neugebauer J. Kiewisch K, et al. Among authors: neugebauer j. J Chem Phys. 2008 Jan 28;128(4):044114. doi: 10.1063/1.2822966. J Chem Phys. 2008. PMID: 18247937

9

Gas-phase C-H and N-H bond activation by a high valent nitrido-iron dication and NH-transfer to activated olefins.

Schlangen M, Neugebauer J, Reiher M, Schröder D, López JP, Haryono M, Heinemann FW, Grohmann A, Schwarz H. Schlangen M, et al. Among authors: neugebauer j. J Am Chem Soc. 2008 Apr 2;130(13):4285-94. doi: 10.1021/ja075617w. Epub 2008 Mar 8. J Am Chem Soc. 2008. PMID: 18327935

10

QM/MM vibrational mode tracking.

Herrmann C, Neugebauer J, Reiher M. Herrmann C, et al. Among authors: neugebauer j. J Comput Chem. 2008 Nov 15;29(14):2460-70. doi: 10.1002/jcc.20988. J Comput Chem. 2008. PMID: 18470972

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