ERD

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Project: NoMaD

Updated at: 28-04-2024

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Demonstration of the search engine for one material class

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Data formats and compression

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Band structure engineered layered metals for low-loss plasmonics

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Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO 2 polymorp...

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Comparing the catalytic activity of the water gas shift reaction on Cu(3 2 1) and Cu(1 1 1) surfaces: Step sites do not ...

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Single oxygen vacancies of (TiO 2 ) 35 as a prototype reduced nanoparticle: implication for photocatalytic activity

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Global optimisation of hydroxylated silica clusters: A cascade Monte Carlo Basin Hopping approach

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Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking

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Accurate interatomic force fields via machine learning with covariant kernels

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Effective and Highly Selective CO Generation from CO 2 Using a Polycrystalline α-Mo 2 C Catalyst

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Making the most of materials computations

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Virtual Reality Toolset for Material Science: NOMAD VR Tools

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Code-independent database

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Analytics toolkit – initial deployment

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Summary of data workshops

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Research manuscripts

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Reproducibility in density functional theory calculations of solids

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Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional...

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Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a repre...

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Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids

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Predicting Ground-State Configurations and Electronic Properties of the Thermoelectric Clathrates Ba 8 Al x Si 46– x a...

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Adding Pieces to the CO/Pt(111) Puzzle: The Role of Dispersion

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Matildite versus schapbachite: First-principles investigation of the origin of photoactivity in AgBi S 2

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Adsorption and dissociation of molecular hydrogen on orthorhombic β-Mo2C and cubic δ-MoC (001) surfaces

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Mixture of Clustered Bayesian Neural Networks for Modeling Friction Processes at the Nanoscale

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Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VA...

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Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters versus nanocrystals

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Learning physical descriptors for materials science by compressed sensing

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Uncovering structure-property relationships of materials by subgroup discovery

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