Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Trautwein, Alfred Xaver"'
Autor:
Wolny, Juliusz Adam, Paulsen, Hauke, Winkler, Heiner, Trautwein, Alfred Xaver, Tuchagues, Jean-Pierre
Publikováno v:
Hyperfine Interactions, 2006, 169, 1389-1392
Density functional methods have been applied to calculate the quadrupole splitting of a series of iron(II) spin crossover complexes. Experimental and calculated values are in reasonable agreement. In one case spin-orbit coupling is necessary to expla
Externí odkaz:
http://arxiv.org/abs/1206.3036
Autor:
Barone, Giampaolo, Böttger, Lars H., Wolny, Juliusz Adam, Paulsen, Hauke, Trautwein, Alfred Xaver, Silvestri, Arturo, Sergueev, I, LaManna, Gianfranco
Publikováno v:
Hyperfine Interactions, 2006, 165, 299-302
Nuclear inelastic scattering (NIS) of synchrotron radiation has been used to investigate the dynamics of tin ions chelated by DNA. Theoretical NIS spectra have been simulated with the help of density functional theory (DFT) calculations using 12 mode
Externí odkaz:
http://arxiv.org/abs/1206.2931
Autor:
Trautwein, Alfred Xaver, Wegner, Patrick, Winkler, Heiner, Paulsen, Hauke, Schünemann, Volker, Schmidt, Christian, Chumakov, Aleksandr I., Rüffer, Rudolf
Publikováno v:
Hyperfine Interact, 2005, 165, 295-298
Nuclear inelastic scattering in conjunction with density functional theory (DFT) calculations has been applied for the identification of vibrational modes of the high-spin ferric and the high-spin ferrous iron-sulfur center of a rubredoxin-type prote
Externí odkaz:
http://arxiv.org/abs/1206.2788
Autor:
Paulsen, Hauke, Wegner, Patrick, Winkler, Heiner, Wolny, Juliusz Adam, Böttger, Lars H., Trautwein, Alfred Xaver, Schmidt, Christian, Schünemann, Volker, Barone, Giampaolo, Silvestri, Arturo, La Manna, Gianfranco, Chumakov, Aleksandr I., Sergueev, I., Rüffer, Rudolf
Publikováno v:
Hyperfine Interactions, 2005, 165, 17-24
Nuclear inelastic scattering of synchrotron radiation has been used now since 10 years as a tool for vibrational spectroscopy. This method has turned out especially useful in case of large molecules that contain a M\"ossbauer active metal center. Rec
Externí odkaz:
http://arxiv.org/abs/1206.2760
Publikováno v:
Top. Curr. Chem., 2004, 235, 197-219
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT methods are co
Externí odkaz:
http://arxiv.org/abs/1206.2247
Publikováno v:
Coordination Chemistry Reviews, 2005, 249, 255-272
Nuclear resonant forward scattering (NFS) and nuclear inelastic scattering (NIS) of synchrotron radiation are fairly recent spectroscopic methods for the investigation of complexes containing M\"ossbauer-active transition metal ions. NFS, which can b
Externí odkaz:
http://arxiv.org/abs/1206.2137
Publikováno v:
Monatshefte fuer Chemie, 2005, 136, 1107-1118
Density functional theory (DFT) calculations have been performed for the high-spin (HS) and low-spin (LS) isomers of a series of iron(II) spin crossover complexes with nitrogen ligands. The calculated charge densities have been analyzed in the framew
Externí odkaz:
http://arxiv.org/abs/1206.2136
Publikováno v:
European Journal of Biochemistry; 8/1/94, Vol. 223 Issue 3, p841-845, 5p
Publikováno v:
European Journal of Biochemistry; 2/15/85, Vol. 147 Issue 1, p177-182, 6p
Publikováno v:
European Journal of Biochemistry; 12/15/81, Vol. 121 Issue 1, p39-46, 8p