In: The European Physical Journal Special Topics, 2015, vol. 224, no. 12, p. 2305-2320
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In: Doklady Mathematics, 2015, vol. 91, no. 1, p. 68-71
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In: Journal of Biomolecular NMR, 2015, vol. 63, no. 1, p. 21-37
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In: Journal of The American Society for Mass Spectrometry, 2015, vol. 26, no. 9, p. 1444-1454
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In: Inorganic Chemistry, 2009, vol. 48, no. 11, p. 4963-4970
The chemistry of [(tacn)-N-CO-Re(III)(CO)(2)Br]X (X = Cl or Br), obtained in good yield from the reaction of fac-[(tacn)Re(I)(CO)(3)]Br (1, tacn = 1,4,7- triazacyclononane) with X(2) in water, is described. The [(tacn)-N-CO-Re(III)(CO) (2)Br]X complex (2 with X = Br(-); 2a with X = BrCl(2)(-)), which we have previously communicated, is characterized by an unusual three-membered ring acyl amide...
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In: Inorganic Chemistry, 2009, vol. 48, no. 22, p. 10845-10855
A ligand parameter, IR(P)(L), is introduced in order to evaluate the effect that different monodentate and bidentate ligands have on the symmetric C[triple bond]O stretching frequency of octahedral d(6) fac-[Re(CO)(3)L(3)] complexes (L = mono- or bidentate ligand). The parameter is empirically derived by assuming that the electronic effect, or contribution, that any given ligand L will add to...
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In: Physical Review B, 2020, vol. 101, no. 16, p. 161107
We investigate the strong-field dynamics of a paramagnetic two-band Mott insulator using real-time dynamical mean-field theory. We demonstrate that strong electric fields can lead to a transient localization of electrons. This nonequilibrium quantum effect allows us to reveal specific signatures of local correlations in the time-resolved photoemission spectrum. In particular, we demonstrate...
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In: The Journal of Physical Chemistry A, 2020, vol. 124, no. 1, p. 152–164
The electronic structure of Eu2+ compounds results from a complex combination of strongly correlated electrons and relativistic effects as well as weak ligand–field interaction. There is tremendous interest in calculating the electronic structure as nowadays the Eu2+ ion is becoming more and more crucial, for instance, in lighting technologies. Recently, interest in semiempirical methods to...
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In: Physical Review B, 2019, vol. 100, no. 4, p. 041111
We study the dynamics of charge transfer insulators after photoexcitation using the three-band Emery model and a nonequilibrium extension of Hartree-Fock + EDMFT (extended dynamical mean field theory) and GW + EDMFT. While the equilibrium properties are accurately reproduced by the Hartree-Fock treatment of the ligand bands, dynamical correlations are essential for a proper description of the...
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In: Quantum Information Processing, 2014, vol. 13, no. 2, p. 587-590
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