Quantum mechanical calculations of magnetic behavior in molecules are present in the
literature dating at least as far back as London's treatment of diamagnetic anisotropy in …

Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …

The conductor-like screening model (COSMO) was used to investigate the solvent influence
on electronic g-values of organic radicals. The previously studied diphenyl nitric oxide and …

A primary goal of metabolomics studies is to fully characterize the small-molecule
composition of complex biological and environmental samples. However, despite advances …

This critical review highlights the progress in 195Pt NMR over the last 25 years. In particular,
some of the recent applications of 195Pt NMR in catalytic and mechanistic studies …

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

Large conjugated rings with persistent currents are novel promising structures in molecular‐
scale electronics. A six‐porphyrin nanoring structure that allegedly sustained an aromatic …

The NMR parameters (1H and 13C chemical shifts and coupling constants) for a series of
naturally occurring molecules have been calculated mostly with DFT methods, and their …

The various factors influencing the accuracy of 13C NMR calculations using density
functional theory (DFT), including the basis set, exchange-correlation (XC) functional, and …

Interpretation of structural properties and dynamic behavior of molecules in solution is of
fundamental importance to understand their stability, chemical reactivity, and catalytic action …