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 …

Calculating sublimation enthalpies of molecular crystal polymorphs is relevant to a wide
range of technological applications. However, predicting these quantities at first-principles …

Interpreting Raman and IR vibrational spectra in complex organic molecules lacking
symmetries poses a formidable challenge. In this study, we propose an innovative approach …

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 …

The electronic properties and optical response of ice and water are intricately shaped by
their molecular structure, including the quantum mechanical nature of the hydrogen atoms …