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 …

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

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

Nuclear magnetic resonance (NMR) is one of the primary techniques used to elucidate the
chemical structure, bonding, stereochemistry, and conformation of organic compounds. 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 …

An extensive study of error distributions for calculating hydrogen and carbon NMR chemical
shifts at Hartree–Fock (HF), density functional theory (DFT), and Møller–Plesset second …

Quantum mechanical/nuclear magnetic resonance (NMR) approaches are widely used for
the configuration assignment of organic compounds generally comparing one cluster of …

Hemithioindigo molecular motors undergo very fast unidirectional rotation upon irradiation
with visible light, which has prevented a complete analysis of their working mechanism. In …

Cellulose, one of the most abundant renewable resources, is insoluble in most common
solvents but dissolves in aqueous alkali under a narrow range of conditions. To elucidate …

The structural validation problem using quantum chemistry approaches (confirm or reject a
candidate structure) has been tackled with artificial neural network (ANN) mediated …