Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals,
organic semiconductor materials, foods, and many other applications. Electronic structure …

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

Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of
the fundamental principles underlying different computational methods. Fully revised and …

We present a composite procedure for the quantum‐chemical computation of spin–spin‐
coupled 1H NMR spectra for general, flexible molecules in solution that is based on four …

Theoreticians and experimentalists should work together more closely to establish reliable
rankings and benchmarks for quantum chemical methods. Comparison to carefully designed …

A comprehensive overview of the performance of local hybrid functionals for molecular
properties like excited states, ionization potentials within the GW framework, polarizabilities …

An extended theoretical benchmark set, NS372, for light main-group nuclear shieldings and
NMR shifts has been constructed based on high-level GIAO-CCSD (T)/pcSseg-3//CCSD …

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 …

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 …

An accurate prediction of NMR chemical shifts at affordable computational cost is very
important for different types of structural assignments in experimental studies. Density …