Hydrogenase enzymes efficiently process H2 and protons at organometallic FeFe, NiFe, or
Fe active sites. Synthetic modeling of the many H2ase states has provided insight into …

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

The relationship between the structure and the properties of a drug or material is a key
concept of chemistry. Knowledge of the three-dimensional structure is considered to be of …

Hydrogen bonding interactions are ubiquitous across the biochemical and chemical
sciences, and are of particular interest to supramolecular chemists. They have been used to …

The main goal of a novel drug development is to obtain it with optimal physiochemical,
pharmaceutical and biological properties. Pharmaceutical companies and scientists modify …

Recent advances in gas-phase structure determination afford outstanding agreement
between the CCSD (T)/cc-pCVTZ-corrected semi-experimental (re SE) equilibrium structures …

Crystallography and quantum mechanics have always been tightly connected because
reliable quantum mechanical models are needed to determine crystal structures. Due to this …

The structure and reactivity of silicon (IV), the second most abundant element in our Earth's
crust, is determined by its invariant tetrahedral coordination geometry. Silicon (IV) with a …

Approximate wavefunctions can be improved by constraining them to reproduce
observations derived from diffraction and scattering experiments. Conversely, charge …

Hydrogen bonding, bond polarity, and charges in protein molecules play critical roles in the
stabilization of protein structures, as well as affecting their functions such as enzymatic …