Natural products have been a rich source of compounds for drug discovery. However, their
use has diminished in the past two decades, in part because of technical barriers to …

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 …

The DP4 probability is one of the most sophisticated and popular approaches for the
stereochemical assignment of organic molecules using GIAO NMR chemical shift …

GIAO NMR shift calculation has been applied to the challenging task of reliably assigning
stereochemistry with quantifiable confidence when only one set of experimental data are …

Conspectus Structural elucidation is an important and challenging stage in the discovery of
new organic molecules. Single-crystal X-ray analysis provides the most unquestionable …

DP4+ is a popular tool for structural elucidation using GIAO NMR calculations. The method
was built with 16 statistical parameters [μ, σ, ν], which depend on the level of theory. Herein …

Stereochemical features have a profound impact on a variety of molecular properties, such
as chemical reactivity and catalytic, biological, and pharmacological activities. In light of the …

The calculations of NMR properties of molecules using quantum chemical methods have
deeply impacted several branches of organic chemistry. They are particularly important in …

A robust system for automatic processing and assignment of raw 13C and 1H NMR data
DP4-AI has been developed and integrated into our computational organic molecule …

A benchmark density functional theory (DFT) study of 1H NMR chemical shifts for data sets
comprising 200 chemical shifts, including complex natural products, has been carried out to …