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Density of states of full and inverse Heusler magnetic alloys
The provided AiiDA database contains magnetic electronic structure calculations from a selection of full (L2₁) and inverse (XA) Heusler alloys. The examined crystal structures... -
Ab-initio simulation of liquid water without artificial high temperature
Comprehending the structure and dynamics of water is crucial in various fields such as water desalination, ion separation, electrocatalysis, and biochemical processes. While... -
Controllable orbital angular momentum monopoles in chiral topological semimetals
Accompanying dataset for the paper 'Controllable orbital angular momentum monopoles in chiral topological semimetals'. https://arxiv.org/abs/2311.13217 -
High-throughput dataset of impurity adsorption on common catalysts in biomass...
An extensive dataset consisting of adsorption energies of pernicious impurities present in biomass upgrading processes on common catalysts and support materials has been... -
High-throughput dataset of impurity adsorption on common catalysts in biomass...
An extensive dataset consisting of adsorption energies of pernicious impurities present in biomass upgrading processes on common catalysts and support materials has been... -
Supporting Data for: Advancing 19F NMR Prediction of Metal-Fluoride Complexes...
Introduction: This Dataverse entry contains supporting data for our journal article “Advancing 19F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab... -
Inverting the Kohn-Sham equations with physics-informed machine learning
This data repository contains the datasets used in the paper "Inverting the Kohn-Sham equations with physics-informed machine learning". It contains the data... -
Supporting Data for: Nickel Catalyzed Carbonylative Cross Coupling for Direct...
Introduction: This Dataverse entry contains supporting data for our journal article “Nickel Catalyzed Carbonylative Cross Coupling for Direct Access to Isotopically Labeled... -
High-throughput computation of Raman spectra from first principles
Raman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its... -
High-throughput computation of Raman spectra from first principles
Raman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its... -
DFT calculations of the electronic structure of CoPt in L1₁ and A1 structures
Spintronics applications for high-density non-volatile memories require simultaneous optimization of the perpendicular magnetic anisotropy (PMA) and current-induced... -
DFT calculations of the electronic structure of CoPt in L1₁ and A1 structures
Spintronics applications for high-density non-volatile memories require simultaneous optimization of the perpendicular magnetic anisotropy (PMA) and current-induced... -
The energy landscape of magnetic materials
Magnetic materials can display many solutions to the electronic-structure problem, corresponding to different local or global minima of the energy functional. In Hartree-Fock or... -
Infrared-active phonons in one-dimensional materials and their spectroscopic ...
Dimensionality provides a clear fingerprint on the dispersion of infrared-active, polar-optical phonons. For these phonons, the local dipoles parametrized by the Born effective... -
Characterization of single in situ prepared interfaces composed of niobium an...
With increasing interest in Majorana physics for possible quantum bit applications, a large interest has been developed to understand the properties of the interface between a... -
Automated all-functionals infrared and Raman spectra
Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture... -
Nonempirical semilocal density functionals for correcting the self-interactio...
Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at... -
Automated all-functionals infrared and Raman spectra
Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture... -
Complexity of many-body interactions in transition metals via machine-learned...
This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases of d-block elements. In exhaustive detail, we... -
Surface segregation in high-entropy alloys from alchemical machine learning: ...
High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently,...