Search results for "CCSD"
showing 3 items of 13 documents
Co-evolution between streaming and live music leads a way to the sustainable growth of music industry : Lessons from the US experiences
2017
While digitization of music, particularly streaming services, has gained increasing popularity, it has also led to a steady decline in the revenues of recorded music industry. This is causing strong concern regarding a potential collapse of the music industry comparable to other print media industries such as newspaper and book publishing. However, recent changes in the music industry initiated by a resurgence of the live music industry are giving rise to some expectations for the survival and growth of the music industry. The parallel paths of increasing popularity of streaming services and a resurgence of live music suggest that these two dynamics are working together in a co-evolutionary…
Titanocene Selenide Sulfides Revisited: Formation, Stabilities, and NMR Spectroscopic Properties
2019
[TiCp2S5] (phase A), [TiCp2Se5] (phase F), and five solid solutions of mixed titanocene selenide sulfides [TiCp2SexS5−x] (Cp = C5H5−) with the initial Se:S ranging from 1:4 to 4:1 (phases B–E) were prepared by reduction of elemental sulfur or selenium or their mixtures by lithium triethylhydridoborate in thf followed by the treatment with titanocene dichloride [TiCp2Cl2]. Their 77Se and 13C NMR spectra were recorded from the CS2 solution. The definite assignment of the 77Se NMR spectra was based on the PBE0/def2-TZVPP calculations of the 77Se chemical shifts and is supported by 13C NMR spectra of the samples. The following complexes in varying ratios were identified in the CS2 solutions of …
On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in wat…
2016
The method and basis set dependence of zero-point vibrational corrections (ZPVCs) to nuclear magnetic resonance shielding constants and anisotropies has been investigated using water as a test system. A systematic comparison has been made using the Hartree–Fock, second-order Møller–Plesset perturbation theory (MP2), coupled cluster singles and doubles (CCSD), coupled cluster singles and doubles with perturbative triples corrections (CCSD(T)) and Kohn–Sham density functional theory with the B3LYP exchange-correlation functional methods in combination with the second-order vibrational perturbation theory (VPT2) approach for the vibrational corrections. As basis sets, the correlation consisten…