Ab initio methods of quantum chemistry are presently routinely and successfully applied to
the study of a vast range of problems of chemical interest. An important aspect of many of …

The most recent results dealing with the computation of 13 C NMR chemical shifts in
chemistry (small molecules, saturated, unsaturated and aromatic compounds, heterocycles …

First-principles prediction of nuclear magnetic resonance chemical shifts plays an
increasingly important role in the interpretation of experimental spectra, but the required …

Calculation of NMR chemical shifts and coupling constants using quantum mechanical
calculations [density functional theory (DFT)], has become a very popular tool for the …

The performance of fragment-based ab initio1H, 13C, 15N and 17O chemical shift
predictions is assessed against experimental NMR chemical shift data in four benchmark …

We present an efficient implementation of paramagnetic NMR shielding tensors and shifts in
a nonrelativistic and scalar-relativistic density functional theory framework. For the latter, we …

We present a highly efficient implementation of the electron–nucleus hyperfine coupling
matrix within the one-electron exact two-component (X2C) theory. The complete derivative of …

Ab initio predictions of chemical shifts and electric field gradient (EFG) tensor components
are frequently used to help interpret solid-state nuclear magnetic resonance (NMR) …

All living systems are comprised of four fundamental classes of macromolecules–nucleic
acids, proteins, lipids, and carbohydrates (glycans). Glycans play a unique role of joining …

Our aim is to examine the recent experimental and theoretical research involving the nuclear
spin–spin coupling tensor, the indirect coupling mediated by the electronic structure, JMN …