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Dataset of self-consistent Hubbard parameters for Ni, Mn and Fe from linear-r...
Density-functional theory with extended Hubbard functionals (DFT+U+V) provides a robust framework to accurately describe complex materials containing transition-metal or... -
Dataset of self-consistent Hubbard parameters for Ni, Mn and Fe from linear-r...
Density-functional theory with extended Hubbard functionals (DFT+U+V) provides a robust framework to accurately describe complex materials containing transition-metal or... -
Density functional perturbation theory for one-dimensional systems: implement...
The electronic and vibrational properties and electron-phonon couplings of one-dimensional materials will be key to many prospective applications in nanotechnology.... -
Deterministic grayscale nanotopography to engineer mobilities in strained MoS...
Field-effect transistors (FETs) based on two-dimensional materials (2DMs) with atomically thin channels have emerged as a promising platform for beyond-silicon electronics.... -
One dimensional edge localized YSR states in CrCl₃ on NbSe₂
Magnet/superconductor hybrid systems have been put forward as a platform for realizing topological superconductivity. We investigated the heterostructure of ferromagnetic... -
Tilted-plane structure of the energy of finite quantum systems
The piecewise linearity condition on the total energy with respect to the total magnetization of finite quantum systems is derived using the infinite-separation-limit technique.... -
Data to "Assessment of post-SCF Methods with Localized Basis Sets for Periodi...
The data contains two archives: One containing all files to calculate the FCIDUMP files in CP2K, and the remaining input and output files of the FCIQMC calculations using NECI,... -
Asymmetric molecular adsorption and regioselective bond cleavage on chiral Pd...
Homogenous enantioselective catalysis is nowadays the cornerstone in the manufacturing of enantiopure substances, but its technological implementation suffers from well-known... -
Interplay of hydrogen boride sheets with water: An insight into edge stability
Hydrogen boride (HB) sheet is a newly developed two-dimensional boron-based nanosheet. To explore its potential in electronic and catalytic applications, it's crucial to assess... -
Inter-layer hydrogen recombination from hydrogen boride nanosheets elucidated...
Deuterium boride (DB) nanosheets were synthesized through ion exchange, and their Fourier-transform infrared absorption spectra showed isotope effects with a shift in the B-H... -
The dynamic diversity and invariance of ab-initio water
Comprehending water dynamics is crucial in various fields such as water desalination, ion separation, electrocatalysis, and biochemical processes. While ab-initio molecular... -
The dynamic diversity and invariance of ab-initio water
Comprehending water dynamics is crucial in various fields such as water desalination, ion separation, electrocatalysis, and biochemical processes. While ab-initio molecular... -
Weyl spin-momentum locking in a chiral topological semimetal
Accompanying dataset for the paper 'Weyl spin-momentum locking in a chiral topological semimetal'. Nat Commun 15, 3720 (2024). https://doi.org/10.1038/s41467-024-47976-0 -
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... -
Automated computational workflows for muon spin spectroscopy
Muon spin rotation and relaxation spectroscopy is a powerful tool for studying magnetic materials, offering a local probe that complements scattering techniques and provides... -
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... -
Density functional Bogoliubov-de Gennes theory for superconductors implemente...
We present SIESTA-BdG, an implementation of the simultaneous solution of the Bogoliubov-de Gennes (BdG) and Density Functional Theory (DFT) problem in SIESTA, a first-principles... -
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...