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The downfield chem. shifts of arene hydrogens (delta 1H) are due only in part to the pi ring current contribution [sigma.dblvert.(pi)]; local framework effects are equally important. Neither proton chem. shifts nor even sigma.dblvert.(pi) tensor elements, ...
The authors describe two different implementations of time-dependent d. functional theory (TDDFT) for use in excited state mol. dynamics simulations. One is based on the linear response formulation (LR-TDDFT), whereas the other uses a time propagation sche ...
A review. The following topics are discussed: interaction of mols. with magnetic field (shielding function); special NMR properties of arom. mols.; magnetically induced current densities and related models; induced magnetic fields of mols.; electron deloca ...
We present a spin delocalization effect in radical Si-containing systems, featuring a heteroatom of high electronegativity (such as N, O, or Cl) bonded to the unsaturated Si atom. We find that the higher the electronegativity of the heteroatom, the more th ...
The structure and dynamics of the retinal chromophore of rhodopsin are investigated systematically in different environments (vacuum, methanol soln., and protein binding pocket) and with different computational approaches (classical, quantum, and hybrid qu ...
Natural bond orbital (NBO) and topological electron density analyses have been used to investigate the electronic structure of phosphazenes [N3P3R6] (R = H, F, Cl, Br, CH3, CF3, N(C2H4< ...
The combination of time-dependent d. functional theory (TDDFT) for the description of excited states with a hybrid quantum mechanics/mol. mechanics (QM/MM) approach enables the study of photochem. processes in complex environments. Here, we present a short ...
During the prepn. of AsBr4+[Al(OR)4]-, the novel carbocation CS2Br3+ was synthesized by reaction of AsBr3, Br2, CS2, and Ag[Al(OR)4] (R=C(CF3)3). CS2Br3+ [Al(OR)4]- was characterized by its crystal structure, NMR and IR spectroscopy, and quantum chem. calc ...
The mechanism of the enantioselective hydrosilylation of styrene catalyzed by Pd0 species generated in situ from dichloro[1-[(R)-1-[(S)-2(diphenylphosphino-kP)ferrocenyl]ethyl]-3-trimethylphenyl-5-1H-pyrazole-kN]palladium (1) was investigated in detail thr ...
Individual Mn impurities deposited on Ge(100), Ge(111), and GaAs(110) substrates present magnetic moments significantly larger compared to the average Mn magnetization in bulklike Ga1-xMnxAs and MnxGe1-x dilute magnetic semiconductors. The Mn magnetic mome ...