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Machine learning interatomic potentials for solid-state precipitation#464615
Mechanistic study of mixed lithium halides solid state electrolytes.#461134
Oxygen K-edge X-ray absorption spectroscopy database for NMC811 layered cathode materials#461133
First–principles spin–lattice coupling from downfolded electron–phonon Interaction#461132
Isolated Cu⁺–O–Ga³⁺ pairs as structural motifs that enhance CO₂-to-methanol conversion#461131
CO adsorption on MgO revisited: Polarization-resolved identification of step edges as the dominant defects on MgO(100) and MgO(110)#461130
Data-driven massive reaction networks reveal mechanistic pathways underlying catalytic CO2 hydrogenation#461129
Carbon dioxide hydrogenation to methane on hydrogen boride sheet: a density functional theory study#454709
Alkali co-adsorption enhances bond-resolved N2 activation at O2-active MoS2 single-atom sites#454708
OptiMat Alloys: a FAIR, living database of multi-principal element alloys enabled by a conversational agent#454707
Challenging the p-type paradigm: intrinsic n-type mobility in antiferromagnetic Cr2O3#418148
Precision verification results data for DFTK@PW|PseudoDojo-v0.5.1-fix#418147
Electron-phonon coupling in magnetic materials using the local spin density approximation#418146
How unconstrained machine-learning models learn physical symmetries#415179
The Uhlenbeck–Ford model in two dimensions: Reference system for fluid-phase free-energy calculations#409014
Samarium-driven vacancy engineering in CeO2/Ru(0001) inverse catalysts#409013
Alkali promotion partially bridges a geometry-activation mismatch for N2 at O2-active MoS2 single-atom sites#409012
Data-driven massive reaction networks reveal pathways underlying catalytic CO2 hydrogenation#409011
DFT+U+V is equivalent to DFT+U with density-dependent hybridized projectors#388503
Noncollinear kagome magnet driven by giant antisymmetric exchange#388502

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