Optimized geometries of orthocarborane-based model compounds calculated using DFT at the B3LYP/6-31G(d,p) level of theory (B = pink, C = grey, H = white). Atom ...
Missing: 3Dhttps% 2Fwww. 2Ffigure% 2FOptimized-
A series of tetrathiafulvalenes functionalized with one or two trifluoromethyl electron-withdrawing groups (EWG) is obtained by phosphite coupling involving ...
Missing: 3Dhttps% 2Fwww. 2Ffigure% 2FOptimized- orthocarborane- the_fig3_51682168
The results indicate that a base structure with one aromatic linking unit with carborane is energetically favoured. ... The role of basis set size in determining ...
Missing: 3Dhttps% 2Fwww. 2Ffigure% 2FOptimized- the_fig3_51682168
The method determines the radius of the localized electron orbitals of a SCES system and the Hubbard parameters U and J for the electrons and calculates the ...
Missing: q= q% 3Dhttps% 2Fwww. 2Ffigure% 2FOptimized- orthocarborane- the_fig3_51682168
This study is the first report that investigated the performance of DFT functionals for 2- and 4 ion-paired clusters of a wide range of ionic liquids consisting ...
Missing: q= q% 3Dhttps% 2Fwww. 2Ffigure% 2FOptimized- orthocarborane- the_fig3_51682168
Apr 27, 2024 · The mechanism was modeled by DFT computations implying a concerted transition state and analyzing the photophysical properties revealed high ...
Missing: 3Dhttps% 2Fwww. 2Ffigure% 2FOptimized- the_fig3_51682168
A goal of this work is to find optimal architectures where atom/ion/energy/spin transport within carborane superclusters is feasible in order to modernize and ...
Missing: 3Dhttps% 2Fwww. 2Ffigure% 2FOptimized- the_fig3_51682168
May 19, 2016 · Density functional methods have been applied to calculate the quadrupole splitting of a series of iron(II) spin crossover complexes.
Missing: 3Dhttps% 2Fwww. 2Ffigure% 2FOptimized- orthocarborane- the_fig3_51682168
In order to show you the most relevant results, we have omitted some entries very similar to the 8 already displayed.
If you like, you can repeat the search with the omitted results included. |