Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Julius B. Stückrath"'
Autor:
Sreekanta Debnath, Marcel Jorewitz, Knut R. Asmis, Fabian Müller, Julius B. Stückrath, Florian A. Bischoff, Joachim Sauer
Publikováno v:
Physical Chemistry Chemical Physics
The infrared photodissociation spectra of He-tagged (Al2O3)nFeO+ (n = 2–5), are reported in the Al-O and Fe-O stretching and bending spectral region (430–1200 cm-1) and assigned based on calculated harmonic IR spectra from density functional theo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f795fa81a66060fa882cd80087ed0afe
https://hdl.handle.net/21.11116/0000-000A-E1A4-E21.11116/0000-000A-E1CC-2
https://hdl.handle.net/21.11116/0000-000A-E1A4-E21.11116/0000-000A-E1CC-2
Autor:
Sreekanta, Debnath, Marcel, Jorewitz, Knut R, Asmis, Fabian, Müller, Julius B, Stückrath, Florian A, Bischoff, Joachim, Sauer
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(35)
The infrared photodissociation spectra of He-tagged (Al
Publikováno v:
Angewandte Chemie (International Ed. in English)
Cp2Ti(TFA) is a broadly applicable catalyst for the [2+2] cycloaddition of bisenones by inner‐sphere electron transfer. The attractiveness of this mechanism is shown by comparison with outer‐sphere ET methods. DFT calculations show that the react
Publikováno v:
The journal of physical chemistry. A. 126(23)
The "Swiss army knife" composite density functional electronic-structure method r
Publikováno v:
Inorganic Chemistry. 60:272-285
A comprehensive and diverse benchmark set for the calculation of 29Si NMR chemical shifts is presented. The SiS146 set includes 100 silicon containing compounds with 146 experimentally determined reference 29Si NMR chemical shifts measured in nine di
Autor:
Fabian Müller, Knut R. Asmis, Florian A. Bischoff, Laura Gagliardi, Sreekanta Debnath, Marcel Jorewitz, Julius B. Stückrath, Joachim Sauer
Publikováno v:
Journal of the American Chemical Society. 142:18050-18059
We provide spectroscopic and computational evidence for a substantial change in structure and gas phase reactivity of Al3O4+ upon Fe-substitution, which is correctly predicted by multireference (MR) wave function calculations. Al3O4+ exhibits a cone-
Publikováno v:
Inorganic chemistry. 61(9)
A new benchmark set termed
Publikováno v:
Journal of chemical theory and computation. 17(3)
We present a highly accurate numerical implementation for computing the Kohn-Sham effective potentials for molecules based on a Hartree-Fock wavefunction and density, following the RKS approach of Staroverov and co-workers [ J. Chem. Phys. 2014, 140,
Publikováno v:
Inorganic chemistry. 60(1)
A comprehensive and diverse benchmark set for the calculation of
Autor:
Fabian, Müller, Julius B, Stückrath, Florian A, Bischoff, Laura, Gagliardi, Joachim, Sauer, Sreekanta, Debnath, Marcel, Jorewitz, Knut R, Asmis
Publikováno v:
Journal of the American Chemical Society. 142(42)
We provide spectroscopic and computational evidence for a substantial change in structure and gas phase reactivity of Al