npj Computational Materials

Titel Veröffentlichungsdatum Sprache Zitate
Addressing the effects of gas adsorption on monolayers beyond charge population analysis: the case of WS22024/03/28English
Quantum symmetrization transition in superconducting sulfur hydride from quantum Monte Carlo and path integral molecular dynamics2024/03/15English
A deep learning approach for quantum dots sizing from wide-angle X-ray scattering data2024/03/15English
Dzyaloshinskii-Moriya interactions, Néel skyrmions and V4 magnetic clusters in multiferroic lacunar spinel GaV4S82024/03/14English
Stoner instability-mediated large magnetoelectric effects in 2D stacking electrides2024/03/12English
Origin of shear induced ‘catching bonds’ on half Heusler thermoelectric compounds XFeSb (X = Nb, Ta) and SnNiY (Y = Ti, Zr, Hf)2024/03/27English
Principal component analysis enables the design of deep learning potential precisely capturing LLZO phase transitions2024/03/18English
Autonomous atomic Hamiltonian construction and active sampling of X-ray absorption spectroscopy by adversarial Bayesian optimization2023/03/30English
Systematic determination of a material’s magnetic ground state from first principles2024/01/23English
Peculiar band geometry induced giant shift current in ferroelectric SnTe monolayer2024/01/29English
Ultrafast Bragg coherent diffraction imaging of epitaxial thin films using deep complex-valued neural networks2024/01/29English
Topology-enhanced mechanical stability of swelling nanoporous electrodes2023/06/29English
End-to-end differentiability and tensor processing unit computing to accelerate materials’ inverse design2023/07/13English
Not yet defect-free: the current landscape for women in computational materials research2023/06/03English
Critical assessment of G0W0 calculations for 2D materials: the example of monolayer MoS22024/04/18English
Combined study of phase transitions in the P2-type NaXNi1/3Mn2/3O2 cathode material: experimental, ab-initio and multiphase-field results2024/04/18English
Giant piezoelectricity driven by Thouless pump in conjugated polymers2024/04/23English
Towards atom-level understanding of metal oxide catalysts for the oxygen evolution reaction with machine learning2024/04/22English
High-throughput approach to explore cold metals for electronic and thermoelectric devices2024/04/22English
Giant and controllable nonlinear magneto-optical effects in two-dimensional magnets2024/04/22English
Unlocking enhanced thermal conductivity in polymer blends through active learning2024/04/16English
Physics guided heat source for quantitative prediction of IN718 laser additive manufacturing processes2024/02/19English
Real space characterization of nonlinear hall effect in confined directions2024/02/20English
Automated analysis of surface facets: the example of cesium telluride2024/02/20English
Crystal net catalog of model flat band materials2024/02/20English
Molecular design with automated quantum computing-based deep learning and optimization2023/08/14English
Modeling the effects of salt concentration on aqueous and organic electrolytes2023/09/26English
Thermo-electro-mechanical microstructural interdependences in conductive thermoplastics2023/07/31English
Searching for ductile superconducting Heusler X2YZ compounds2023/08/09English
A structure translation model for crystal compounds2023/08/11English