… structural elucidation to our efforts to understand their scope and limitations in the in silico
assignment and revisions of structures … (CASE) expert systems coupled with DFT calculations …

… As such, we believe that the addition of the DFT calculations of J-couplings to the CASE
expert systems should further improve the robustness of the CASE algorithm and thus help to …

… Calculations based on Density Functional Theory (DFT) were used and offered a satisfactory
explanation to better understands the electronic and structural properties of these metal …

… the DFT calculations could improve the empirical CASE structure elucidation algorithm …
latter approach had difficulties in determining a single structure. To check this hypothesis, three …

… However, CASE applications are generally limited to structural isomer problems and can …
and density functional theory calculations that broadens the range of amenable structural …

… [ 110 ] conclude that these results suggest that DFT calculations of coupling constants
are accurate enough for use in structure elucidation, even for heterocycles and bridged ring …

… Density Functional Theory (DFT) computations were used and provided a reasonable
explanation for these metal chelates' electrical and structural features. Furthermore, investigations …

… 3D structures is also described. Other types of computer assistance for structure elucidation
… the increasing use of theoretical DFT calculations to determine 3D structures and to predict …

… In our opinion, this discrepancy is not due to a shortcoming of DFT calculations, but rather
to changes occurring in the preparation of arsenicin A samples. Polymorphism phenomena …

… Structural elucidation of a new natural product is the first step towards understanding its …
complete structure elucidation of these natural products, using NMR and DFT calculations …