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Radial spin texture of the Weyl fermions in chiral tellurium
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... -
Structure determination of an amorphous drug through large-scale NMR predictions
Knowledge of the structure of amorphous solids can direct, for example, the optimization of pharmaceutical formulations, but atomic-level structure determination in amorphous... -
Modeling the Ga/As binary system across temperatures and compositions from fi...
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... -
On-surface synthesis of oligo(indenoindene)
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... -
Observation of fractional edge excitations in nanographene spin chains
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... -
Finite-temperature materials modeling from the quantum nuclei to the hot elec...
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... -
Reaction pathway towards 7-atom-wide armchair graphene nanoribbon formation a...
In this record we provide data supporitng our recent results discussed in the characterization of the fabrication process of graphene nanoribbons. The prototypical surface... -
Divalent Path to Enhance p-Type Conductivity in a SnO Transparent Semiconductor
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... -
Large-cavity coronoids with different inner and outer edge structures
Coronoids, polycyclic aromatic hydrocarbons with geometrically defined cavities, are promising model structures of porous graphene. This record contains data to support our... -
Controlling the quantum spin Hall edge states in two-dimensional transition m...
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... -
SmB6 electron-phonon coupling constant from time- and angle-resolved photoele...
This record contains the experimental results of the first ultrafast spectroscopic investigation of the electronic properties of SmB6, proposed to realize a Kondo topological... -
Global free-energy landscapes as a smoothly joined collection of local maps
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... -
Elucidating the structure-dependent selectivity towards methane and ethanol o...
Understanding the catalyst compositional and structural features that control selectivity is of uttermost importance to target desired products in chemical reactions. In this... -
On the effects of the degrees of freedom on calculating diffusion properties ...
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... -
Large magnetic exchange coupling in rhombus-shaped nanographenes with zigzag ...
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... -
Collective all‐carbon magnetism in triangulene dimers
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... -
Structure-property maps with kernel principal covariates regression
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... -
Influence of an external electric field on the potential energy surface of al...
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... -
Discovery of Ĉ₂ rotation anomaly in topological crystalline insulator SrPb
Topological crystalline insulators (TCIs) are insulating electronic states with nontrivial topology protected by crystalline symmetries. Recently, theory has proposed new... -
On-surface synthesis of super-heptazethrene
Zethrenes are model diradicaloids with potential applications in spintronics and optoelectronics. Despite a rich chemistry in solution, on-surface synthesis of zethrenes has...