88 datasets found

Lattice dynamics in low-dimensional materials and, in particular, the quadratic behaviour of the flexural acoustic modes play a fundamental role in their thermomechanical and...

Time-dependent density functional theory has become state-of-the-art for describing photophysical and photochemical processes in extended materials due to its affordable cost....

This record addresses inaccuracies in the widely-used GFN-xTB model when it comes to the description of organosilicon compounds. Here, an ab initio reference data set of 10000...

Fractionalization is a phenomenon in which strong interactions in a quantum system drive the emergence of excitations with quantum numbers that are absent in the building...

We develop efficient, accurate, transferable, and interpretable machine learning force fields for Au nanoparticles, based on data gathered from Density Functional Theory...

The development of next generation perovskite-based optoelectronic devices relies critically on the understanding of the interaction between charge carriers and the polar...

Donor–acceptor (D–A) copolymers have shown great potential for intramolecular singlet fission (iSF). Nonetheless, very few design principles exist for optimizing these systems...

We employ ab-initio electronic-structure calculations to investigate the charge-density waves and periodic lattice distortions in bilayer 2⁢H-NbSe₂. We demonstrate that the...

This record contains data to support the findings discussed in our recent work on the synthesis and characterization of super-nonazethrene. Beginning with the early work of Clar...

Two-dimensional superconductors attract great interest both for their fundamental physics and for their potential applications, especially in the rapidly growing field of...

We present ab initio calculations of hidden magnetoelectric multipolar order in Cr₂O₃ and its iron-based analogue, α-Fe₂O₃. We show the presence of hidden...

Magneto-electric multipoles, which are odd under both space-inversion 𝓘 and time-reversal 𝓣 symmetries, are fundamental in understanding and characterizing magneto-electric...

First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouin-zone samplings that might not always be sufficient to capture the...

First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouin-zone samplings that might not always be sufficient to capture the...

First-principles calculations of phonons are often based on the adiabatic approximation, and Brillouin-zone samplings that might not always be sufficient to capture the...

The record contains the data to support the findings of our recent work on reversibility of the dehalogenation process in on-surface aryl-aryl coupling. In the emerging field of...

Super-resolution microscopy has become a powerful tool to investigate the internal structure of complex colloidal and polymeric systems, such as microgels, at the nanometer...

Hot exciton materials have the potential to improve the quantum efficiency of organic light-emitting diodes (OLEDs) by promoting high Reversed InterSystem Crossing (hRISC)...

Being Wannierizable is not the end of the story for topological insulators. We introduce a family of topological insulators that would be considered trivial in the paradigm set...

We present a combined theoretical and experimental investigation of the anti-symmetric Compton profile in LiNiPO4 as a possible probe for magneto-electric toroidal moments....