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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... -
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... -
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: 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... -
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... -
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 -
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 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... -
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 -
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... -
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... -
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... -
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... -
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.... -
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... -
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.... -
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....
