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Flexibility encoded in low-frequency lattice dynamics has been shown to be effective at understanding various properties of porous materials, especially metal--organic frameworks, but remains largely ...

Polymorphism in molecular crystals arises from the interplay between conformational strain, intramolecular forces, and collective lattice dynamics, yet its control remains largely empirical. Here, we ...

Elastically flexible molecular crystals are an emerging class of advanced materials, driving innovation in fields ranging from electronics to medicinal applications. At the fundamental level, bulk mat...

Model for predicting molecular crystal properties is readily adaptable to specific tasks, even with limited data

Understanding the photophysics of transition metal oxides is crucial for these materials to realize their considerable potential in applications such as photocatalysis and optoelectronics. Recent stud...

Organic semiconductors (OSCs) have garnered significant attention due to their potential in flexible, lightweight, and cost-effective electronic devices. Despite their promise, the assembly of organi...

Cellulose is a common polymer found in natural sources, with the potential to be used in a wide variety of green and technologically-relevant applications. Despite years of effort, the precise 3D stru...

We introduce a general approach for the simulation of quantum vibrational states of (symmetric and asymmetric) double-well potentials in molecules and materials for thermodynamic and spectroscopic applications. The method involves solving the nuclear Schrödinger equation associated with a one-mode potential of the type V(Q) = aQ2 + bQ3 + cQ4 (with a < 0 and c > 0) and thus explicitly includes nuclear quantum effects. The potential, V(Q), is obtained from density functional theory (DFT) calculations performed at displaced nuclear configurations along the selected normal mode, Q. The strategy has been implemented into the Crystal electronic structure package and allows for (i) the use of many density functional approximations, including hybrid ones, and (ii) integration with a quasi-harmonic module. The method is applied to the spectroscopic characterization of soft lattice modes in two phases of the molecular crystal of thiourea: a low-temperature ferroelectric phase and a high-temperature paraelectric phase. Signature peaks associated with structural changes between the two phases are found in the terahertz region of the electromagnetic spectrum, which exhibit strong anharmonic character in their thermal evolution, as measured by temperature-dependent terahertz time-domain spectroscopy.

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