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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... -
Is a single conformer sufficient to describe the reorganization energy of amo...
The reorganization energy (λ), which quantifies the structural rearrangement of a molecule when accommodating a charge, is a key parameter in the evaluation of charge mobility... -
Multicellularity of delicate topological insulators
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... -
A Cannibalistic Approach to Grand Canonical Crystal Growth
Canonical molecular dynamics simulations of crystal growth from solution suffer from severe finite-size effects. As the crystal grows, the solute molecules are drawn from the... -
Reinvestigating the surface and bulk electronic properties of Cd3As2
This record contains the experimental results of our reinvestigation of the bulk and surface electronic properties of Cd3As2, a well-known material proposed to realize the 3D... -
Solvent-mediated morphology selection of the active pharmaceutical ingredient...
In solution crystallization, solvent has a profound effect on controlling crystal morphology. However, the role played by solvents in affecting crystal morphology remains... -
Rethinking Metadynamics
Metadynamics is an enhanced sampling method of great popularity, based on the on-the-fly construction of a bias potential that is a function of a selected number of collective... -
Impact of quantum-chemical metrics on the machine learning prediction of elec...
Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain... -
Bias free multiobjective active learning for materials design and discovery
The design rules for materials are clear for applications with a single objective. For most applications, however, there are often multiple, sometimes competing objectives where... -
Prediction of yield strength in refractory body-centered-cubic High Entropy A...
Energy efficiency is motivating the search for new high-temperature metals. Some new body-centered-cubic random multicomponent "high entropy alloys (HEAs)" based on refractory... -
Revealing hidden magneto-electric multipoles using Compton scattering
Magneto-electric multipoles, which are odd under both space-inversion 𝓘 and time-reversal 𝓣 symmetries, are fundamental in understanding and characterizing magneto-electric... -
Dictionary of 140k GDB and ZINC derived AMONs
We present all AMONs for GDB and Zinc data-bases using no more than 7 non-hydrogen atoms (AGZ7)---a calculated organic chemistry building-block dictionary based on the AMON... -
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... -
Revealing the structure and oxygen transport at interface in complex oxide he...
Vertically aligned nanocomposite (VAN) films, comprising nanopillars of one phase embedded in a matrix of another, have shown great promise for a range of applications due to... -
The JuHemd (Jülich-Heusler-magnetic-database) of the Monte Carlo simulated cr...
The JuHemd (Jülich-Heusler-magnetic-database) is a collection of the magnetic phase transition types and transition temperatures (Tc) for experimentally documented Heusler and... -
Enhanced ultrafast relaxation rate in the Weyl semimetal phase of MoTe2 measu...
This record contains the results of the first experimental investigation of the change in the electron dynamics across the topological phase transition from the type-II Weyl... -
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... -
Stress-dependence of generalized stacking fault energies: a DFT study
Generalized stacking fault energy (GSFE) is a crucial material property for describing nanoscale plasticity in crystalline materials, such as dislocation dissociation,... -
Temperature Dependence of Homogeneous Nucleation in Ice
Ice nucleation is a process of great relevance in physics, chemistry, technology, and environmental sciences; much theoretical effort has been devoted to its understanding, but... -
Hidden spontaneous polarisation in the chalcohalide photovoltaic Sn2SbS2I3
Enormous research efforts are currently devoted to the discovery of ‘perovskite-inspired materials’, aiming to replicate the astonishing optoelectronic performance of...