The reliability of organic molecular crystal structure prediction has improved tremendously in
recent years. Crystal structure predictions for small, mostly rigid molecules are quickly …

Solid-state nuclear magnetic resonance (NMR) spectroscopy is an atomic-level method to
determine the chemical structure, 3D structure and dynamics of solids and semi-solids. This …

Due to their strong dependence on local atonic environments, NMR chemical shifts are
among the most powerful tools for strucutre elucidation of powdered solids or amorphous …

Developments of NMR methodology to characterise the structures of molecular organic
structures are reviewed, concentrating on the previous decade of research in which density …

Abstract Structure determination of amorphous materials remains challenging, owing to the
disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder …

Nuclear magnetic resonance (NMR) chemical shifts are a direct probe of local atomic
environments and can be used to determine the structure of solid materials. However, the …

Abstract Knowledge of the structure of amorphous solids can direct, for example, the
optimization of pharmaceutical formulations, but atomic-level structure determination in …

NMR chemical shifts provide detailed information on the chemical properties of molecules,
thereby complementing structural data from techniques like X-ray crystallography and …

Quantum mechanics (QM) approaches (DFT, MP2, CCSD (T), etc.) play an important role in
calculating molecules and crystals with a high accuracy and acceptable efficiency. In recent …

First-principles prediction of nuclear magnetic resonance chemical shifts plays an
increasingly important role in the interpretation of experimental spectra, but the required …