-
Ammonia Sensing via Pseudo Molecular Doping in UV-Activated Ambipolar Silicon...
The potential of adsorbed gaseous molecules to create shallow electronic states for thermally excited charge carrier transport and to engineer silicon transistor properties has... -
Structural adaptation in a cadmium-porphyrin MOF through solvent-driven chang...
<div> <p><span lang="EN-GB">Cadmium–porphyrin metal–organic frameworks combine the structural rigidity of the porphyrin core with the coordination... -
Learning local equivariant representations for large-scale atomistic dynamics
A simultaneously accurate and computationally efficient parametrization of the energy and atomic forces of molecules and materials is a long-standing goal in the natural... -
E(3)-equivariant graph neural networks for data-efficient and accurate intera...
This work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials from ab-initio... -
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... -
Machine learning-accelerated discovery of A₂BC₂ ternary electrides with diver...
This study combines machine learning (ML) and high-throughput calculations to uncover new ternary electrides in the A₂BC₂ family of compounds with the P4/mbm space group.... -
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... -
Single in-situ interface characterization composed of niobium and a selective...
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... -
Single in-situ interface characterization composed of niobium and a selective...
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... -
Oxygen reduction reaction on single-atom catalysts from density functional th...
We present a density functional theory study of the oxygen reduction reaction (ORR) on a single atom catalyst embedded in graphene, namely, TM-N₄-C (TM = Fe and Co), using the... -
Large-scale machine-learning-assisted exploration of the whole materials space
Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal... -
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... -
Pivotal role of intersite Hubbard interactions in Fe-doped α-MnO₂
We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped α-MnO₂ using density-functional theory with... -
Electronic structure and magnetism of pristine and Fe-doped α-MnO₂ from densi...
We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped α-MnO₂ using density-functional theory with... -
Machine learning guided high-throughput search of non-oxide garnets
Garnets, known since the early stages of human civilization, have found important applications in modern technologies including magnetorestriction, spintronics, lithium... -
Two-component density functional theory study of quantized muons in solids
The quantum effect of light nuclei in materials is usually considered as lattice vibration and zero-point motion (ZPM) from an ab initio perspective. Here we start from... -
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... -
Dielectric response and excitations of hydrogenated free-standing graphene
The conversion of semimetallic suspended graphene (Gr) to a large-gap semiconducting phase is realized by controlled adsorption of atomic hydrogen (deuterium) on free-standing... -
Dataset for vibrational recognition of local structures in hydrogen boride sh...
We present a comprehensive vibrational analysis of hydrogen boride sheet through first-principles calculations, focusing on a variety of local structural configurations...
