The advent of pump-probe spectroscopy techniques paved the way to the exploration of
ultrafast dynamics of electrons and phonons in crystalline solids. Following photo-absorption …

Nucleation is the initial step in the formation of crystalline materials from solutions. Various
factors, such as environmental conditions, composition, and external fields, can influence its …

Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena
in geology and biology. However, the properties of nanoscale water can be substantially …

Since the experimental characterization of the low-pressure region of water's phase diagram
in the early 1900s, scientists have been on a quest to understand the thermodynamic …

Cross phenomena, representing responses of a system to external stimuli, are ubiquitous
from quantum to macro scales. The Onsager theorem is often used to describe them, stating …

Machine-learning models have emerged as a very effective strategy to sidestep time-
consuming electronic-structure calculations, enabling accurate simulations of greater size …

On the basis of the self-consistent phonon theory and the special displacement method, we
develop an approach for the treatment of anharmonicity in solids. We show that this …

Predictions of relative stabilities of (competing) molecular crystals are of great technological
relevance, most notably for the pharmaceutical industry. However, they present a long …

Determining the vibrational structure of a molecule is central to fundamental applications in
several areas, from atmospheric science to catalysis, fuel combustion modeling, biochemical …

A detailed chemical understanding of H2 interactions with binding sites in the nanoporous
crystalline structure of metal–organic frameworks (MOFs) can lay a sound basis for the …