Nanostructures of diverse chemical nature are used as biomarkers, therapeutics, catalysts,
and structural reinforcements. The decoration with surfactants has a long history and is …

Metadynamics is a powerful technique for enhancing sampling in molecular dynamics
simulations and reconstructing the free‐energy surface as a function of few selected …

In this contribution, we review the recent literature on an alternative crystallization pathway
involving stable clusters prior to nucleation and show that the prenucleation cluster pathway …

Calcium carbonate is a ubiquitous mineral that represents one of the most significant
biominerals, a major contributor to carbon sequestration through geological deposits, and a …

Nucleation in the natural world often occurs in the presence of organic interfaces. In
mineralized tissues, a range of macromolecular matrices are found in contact with inorganic …

Natural and man-made materials often rely on functional interfaces between inorganic and
organic compounds. Examples include skeletal tissues and biominerals, drug delivery …

The performance of existing force-field models for the calcium carbonate-water system has
been critically assessed with particular reference to the thermodynamic consequences. It is …

The polymer-controlled and bioinspired precipitation of inorganic minerals from aqueous
solution at near-ambient or physiological conditions avoiding high temperatures or organic …

Computational modelling techniques are now widely employed in materials science, due to
recent advances in computing power and simulation methodologies, since they can enable …

Entropy is one of the fundamental quantities which links emerging research areas like
flexibility and defect engineering in inorganic–organic hybrid materials. Additionally, a …