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AIRSS data for carbon at 10GPa and the C+N+H+O system at 1GPa
Ab initio random structure searching (AIRSS) has been performed for carbon at 10GPa, a pressure at which diamond is expected to be the thermodynamic ground state. A small (~10K... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
Steering on-surface reactions through molecular steric hindrance and molecule...
On-surface synthesis is a rapidly developing field involving chemical reactions on well-defined solid surfaces to access the synthesis of low-dimensional organic nanostructures... -
Two-dimensional materials from high-throughput computational exfoliation of e...
Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have... -
Mapping uncharted territory in ice from zeolite networks to ice structures
We report a large-scale density-functional-theory study of the configuration space of water ice. We geometry optimise 74,963 ice structures, which are selected and constructed... -
Alloying as a strategy to boost the stability of Copper nanocatalysts during ...
Cu nano catalysts are among the most promising candidates to enable the up-conversion of CO₂ by means of electrochemical reduction. Yet, the lack of stability of Cu nano... -
Antiferromagnetic spin canting and magnetoelectric multipoles in h-YMnO₃
We present our resonant X-ray diffraction work to study the antiferromagnetic spin canting perpendicular to the hexagonal planes of the archetypal type-I multiferroic YMnO₃. We... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for accuracy...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
Two-dimensional materials from high-throughput computational exfoliation of ...
Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
Relative Abundance of Z2 Topological Order in Exfoliable Two-Dimensional Insu...
Quantum spin Hall insulators (QSHIs) make up a class of two-dimensional materials with a finite electronic band gap in the bulk and gapless helical edge states. Some of the... -
Common workflows for computing material properties using different quantum en...
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady... -
On-surface synthesis of singly and doubly porphyrin-capped graphene nanoribbo...
In this record we provide data to support our recent findings on the synthesis of porphyrin-capped graphene nanoribbons. On-surface synthesis has emerged as a powerful tool for... -
Calculation and interpretation of classical turning surfaces in solids
Classical turning surfaces of Kohn-Sham potentials separate classically-allowed regions (CARs) from classically-forbidden regions (CFRs). They are useful for understanding many... -
Data for: Lattice dynamics and ultrafast energy flow between electrons, spins...
The ultrafast dynamics of magnetic order in a ferromagnet are governed by the interplay between electronic, magnetic and lattice degrees of freedom. In order to obtain a... -
Investigation of the structure and dynamics of Gallium binding to high-affini...
All simulation, quantum chemical, experimental and publication data for publication "Investigation of the structure and dynamics of Gallium binding to high-affinity... -
Series of Tetravalent Actinide Amidinates: Structure Determination and Bondin...
NMR spectra for the complex series in the publication together with the xyz coordinates of the optimized complexes. An example input-file for ORCA v4.1.2 for the...