Sonja Grigoleit

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59Co chemical shifts were computed at the GIAO-B3LYP level for [Co(CN)6]3-, [Co(H2O)6]3+, [Co(NH3)6]3+, and [Co(CO)4]- in water. The aqueous solutions were modeled by Car-Parrinello molecular dynamics (CPMD) simulations, or by propagation on a hybrid quantum-mechanical/molecular-mechanical Born-Oppenheimer surface (QM/MM-BOMD). Mean absolute deviations from(More)
Accurate ab initio calculations at the B3LYP/6-311 G** level have been performed on anionic and neutral structures of 4,5-dihydro-5-oxo[1,2,4]triazolo[1,5-a]pyrimidine, 4,7-dihydro-7-oxo[1,2,4]triazolo[1,5-a]pyrimidine, and 4,5-dihydro-7-amino-5-oxo[1,2,4]triazolo[1,5-a]pyrimidine compounds. The quality of the theoretical results has been tested against the(More)
GIAO-B3LYP computations of (59)Co NMR chemical shifts are reported for CoH(CO)4, Co(CO)4(-), CoCp(C2H4)2, Co(CN)6(3)(-), Co(NH3)3(CN)3, Co(NH3)6(3+), Co(NH3)4(CO3)(+), Co(acac)3, and Co(H2O)6(3+), employing both static calculations for equilibrium geometries as well as methods which include zero-point and classical thermal effects. The zero-point effects(More)
We are seeking to combine the reliability of the structures and energies obtained from quantum mechanical methods with the insights given by larger scale simulations, which are better able to search configurational space. We will discuss our recent work using quantum mechanical methods, based on DFT, which have been applied to the study of a number of(More)
Both zero-point and classical thermal effects on the chemical shift of transition metals have been calculated at appropriate levels of density functional theory for a number of complexes of titanium, vanadium, manganese and iron. The zero-point effects were computed by applying a perturbational approach, whereas classical thermal effects were probed by(More)
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