Kommunikation in der Kinderwunschpraxis

A triazolium-based fluorophore intercalated in layered double hydroxides: from simple syntheses to bright solid-state luminescence

“…The shifts were referenced to those of the CH 3 group ( δ exp = 1.62 ppm). Unambiguously, a very good agreement (comparable to the state of the art 34 ) between computed and experimental values on the diagnostic aromatic protons (rmsd = 0.10 ppm), Table 1. All proton chemical shifts are summarized in Scheme 4.…”

Solid-state NMR chemical shift analysis for determining the conformation of ATP bound to Na,K-ATPase in its native membrane

“… 10–12 Simulations using atom-centred Gaussian basis sets correlate extremely well with experimental data, and can be computationally inexpensive if focused clusters of ligand and protein atoms are used judiciously to approximate the larger system. 13 For periodic systems including crystalline molecules, plane wave basis sets are applied with pseudopotentials replacing the core electrons. 14–16 Both approaches require the comparison of sufficient calculated and experimental chemical shift data to answer a particular structural question.…”