159 datasets found

Trigonal tellurium, a small-gap semiconductor with pronounced magneto-electric and magneto-optical responses, is among the simplest realizations of a chiral crystal. We have...

Knowledge of the structure of amorphous solids can direct, for example, the optimization of pharmaceutical formulations, but atomic-level structure determination in amorphous...

Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid...

In this record we provide data to support our recent work on the synthesis of oligo(indenoindene). Fully conjugated ladder polymers (CLP) possess unique optical and electronic...

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...

Atomistic simulations provide insights into structure-property relations on an atomic size and length scale that are complementary to the macroscopic observables that can be...

In this record we provide data supporitng our recent results discussed in the characterization of the fabrication process of graphene nanoribbons. The prototypical surface...

The role of the divalent nature of tin is explored in tin monoxide, revealing a novel path for enhancing p-type conductivity. The consequences of oxygen off-stoichiometry...

Coronoids, polycyclic aromatic hydrocarbons with geometrically defined cavities, are promising model structures of porous graphene. This record contains data to support our...

Two-dimensional transition metal dichalcogenides (TMDs) of Mo and W in their 1T′ crystalline phase host the quantum spin Hall (QSH) insulator phase. We address the electronic...

This record contains the experimental results of the first ultrafast spectroscopic investigation of the electronic properties of SmB6, proposed to realize a Kondo topological...

This repository contains the scripts that were used to run the calculations that present a new biasing technique, the Adaptive Topography of Landscape for Accelerated Sampling...

Understanding the catalyst compositional and structural features that control selectivity is of uttermost importance to target desired products in chemical reactions. In this...

If one carries out a molecular simulation of N particles using periodic boundary conditions, linear momentum is conserved and hence the number of degrees of freedom is set to...

In this record we provide data to support our recent findings for the magnetic properties of rhombus-shaped nanographenes. Nanographenes with zigzag edges are predicted to...

This record contain data to support the result we published in the work "Collective All‐Carbon Magnetism in Triangulene Dimers". Triangular zigzag nanographenes, such as...

Data analyses based on linear methods constitute the simplest, most robust, and transparent approaches to the automatic processing of large amounts of data for building...

We present a fully ab-initio, unbiased structure search of the configurational space of decorated C60 fullerenes in the presence of an electric field. We observed that the...

Topological crystalline insulators (TCIs) are insulating electronic states with nontrivial topology protected by crystalline symmetries. Recently, theory has proposed new...

Zethrenes are model diradicaloids with potential applications in spintronics and optoelectronics. Despite a rich chemistry in solution, on-surface synthesis of zethrenes has...