Kaupp M - Search Results

1

Multifrequency EPR study and density functional g-tensor calculations of persistent organorhenium radical complexes.

Frantz S, Hartmann H, Doslik N, Wanner M, Kaim W, Kümmerer HJ, Denninger G, Barra AL, Duboc-Toia C, Fiedler J, Ciofini I, Urban C, Kaupp M. Frantz S, et al. Among authors: kaupp m. J Am Chem Soc. 2002 Sep 4;124(35):10563-71. doi: 10.1021/ja025829n. J Am Chem Soc. 2002. PMID: 12197758

2

Density functional calculations of electronic g-tensors for semiquinone radical anions. The role of hydrogen bonding and substituent effects.

Kaupp M, Remenyi C, Vaara J, Malkina OL, Malkin VG. Kaupp M, et al. J Am Chem Soc. 2002 Mar 20;124(11):2709-22. doi: 10.1021/ja0162764. J Am Chem Soc. 2002. PMID: 11890822

3

Spin-orbit-induced anomalous pH-dependence in (1)H NMR spectra of Co(III) amine complexes: a diagnostic tool for structure elucidation.

Hegetschweiler K, Kuppert D, Huppert J, Straka M, Kaupp M. Hegetschweiler K, et al. Among authors: kaupp m. J Am Chem Soc. 2004 Jun 2;126(21):6728-38. doi: 10.1021/ja0316723. J Am Chem Soc. 2004. PMID: 15161301

4

Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theory.

Arbuznikov AV, Vaara J, Kaupp M. Arbuznikov AV, et al. Among authors: kaupp m. J Chem Phys. 2004 Feb 1;120(5):2127-39. doi: 10.1063/1.1636720. J Chem Phys. 2004. PMID: 15268351

5

Ab initio molecular dynamics simulations and g-tensor calculations of aqueous benzosemiquinone radical anion: effects of regular and "T-stacked" hydrogen bonds.

Asher JR, Doltsinis NL, Kaupp M. Asher JR, et al. Among authors: kaupp m. J Am Chem Soc. 2004 Aug 11;126(31):9854-61. doi: 10.1021/ja0485053. J Am Chem Soc. 2004. PMID: 15291590

6

Understanding structure and bonding in early actinide 6d(0)5f0 MX6q (M = Th-Np; X = H, F) complexes in comparison with their transition metal 5d0 analogues.

Straka M, Hrobárik P, Kaupp M. Straka M, et al. Among authors: kaupp m. J Am Chem Soc. 2005 Mar 2;127(8):2591-9. doi: 10.1021/ja044982+. J Am Chem Soc. 2005. PMID: 15725014

7

Where is the spin? Understanding electronic structure and g-tensors for ruthenium complexes with redox-active quinonoid ligands.

Remenyi C, Kaupp M. Remenyi C, et al. Among authors: kaupp m. J Am Chem Soc. 2005 Aug 17;127(32):11399-413. doi: 10.1021/ja051811b. J Am Chem Soc. 2005. PMID: 16089469

8

Protein-cofactor interactions and EPR parameters for the Q(H) quinone binding site of quinol oxidase. A density functional study.

Kacprzak S, Kaupp M, MacMillan F. Kacprzak S, et al. Among authors: kaupp m. J Am Chem Soc. 2006 May 3;128(17):5659-71. doi: 10.1021/ja053988b. J Am Chem Soc. 2006. PMID: 16637632

9

Synthesis, reactivity, and electronic structure of [n]vanadoarenophanes: an experimental and theoretical study.

Braunschweig H, Kaupp M, Adams CJ, Kupfer T, Radacki K, Schinzel S. Braunschweig H, et al. Among authors: kaupp m. J Am Chem Soc. 2008 Aug 27;130(34):11376-93. doi: 10.1021/ja802034p. Epub 2008 Aug 2. J Am Chem Soc. 2008. PMID: 18680259

10

Exciton trapping in pi-conjugated materials: a quantum-chemistry-based protocol applied to perylene bisimide dye aggregates.

Fink RF, Seibt J, Engel V, Renz M, Kaupp M, Lochbrunner S, Zhao HM, Pfister J, Würthner F, Engels B. Fink RF, et al. Among authors: kaupp m. J Am Chem Soc. 2008 Oct 1;130(39):12858-9. doi: 10.1021/ja804331b. Epub 2008 Sep 4. J Am Chem Soc. 2008. PMID: 18767851

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