We present here a review of currently available methods for the calculation of indirect
nuclear spin–spin coupling constants, discussing some of the questions and difficulties …

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

Electrochemical nitrate reduction to ammonia powered by renewable electricity is not only a
promising alternative to the established energy‐intense and non‐ecofriendly Haber–Bosch …

The vibrational motions of a molecule in its equilibrium or during a chemical reaction provide
a wealth of information about its structure, stability, and reactivity. This information is hidden …

Developing high-efficiency electrocatalysts for nitrate-to-ammonia transformation holds
significant promise for the production of ammonia, a crucial component in agricultural …

Quantum chemical methods for the calculation of indirect NMR spin–spin coupling constants
and chemical shifts are always in progress. They never stay the same due to permanently …

The first‐principles computation of nuclear magnetic resonance parameters, in particular
chemical shift and spin–spin coupling tensors, is reviewed. After a brief nontechnical …

This review represents a compendium of computational studies of relativistic effects on the
NMR chemical shifts of light nuclei caused by the presence of heavy main group p-block …

This review is written amid a marked progress in the calculation of NMR parameters of
carbohydrates substantiated by a vast amount of experimental data coming from several …

Structural applications of theoretical calculations of carbon-hydrogen spin-spin coupling
constants are reviewed covering papers published mainly during the last 10–15 years with a …