High-temperature oxidation can precipitate chemical and mechanical degradations in
materials, potentially leading to catastrophic failures. Thus, understanding the mechanisms …

Interfacial reactions drive all elemental cycling on Earth and play pivotal roles in human
activities such as agriculture, water purification, energy production and storage …

All solid materials are created via nucleation. In this evolutionary process, nuclei form in
solution or at interfaces, expand by monomeric growth and oriented attachment, and …

This review is designed to foster the discussion regarding the viability of postcombustion
CO2 capture by water-lean solvents, by separating fact from fiction for both skeptics and …

Atomistic simulations play a central role in many fields of science. However, their usefulness
is often limited by the fact that many systems are characterized by several metastable states …

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

Studying the crystallization process of silicon is a challenging task since empirical potentials
are not able to reproduce well the properties of both a semiconducting solid and metallic …

Crystal nucleation is relevant across the domains of fundamental and applied sciences.
However, in many cases, its mechanism remains unclear due to a lack of temporal or spatial …

In bionanotechnology, the field of creating functional materials consisting of bio-inspired
molecules, the function and shape of a nanostructure only appear through the assembly of …

Computer simulations play an important role in the study of transformation processes of
condensed matter, including phase transitions, chemical reactions, and conformational …