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Data formats and compression

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Website industrial section

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Demonstration of the search engine for one material class

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Accurate interatomic force fields via machine learning with covariant kernels

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Virtual Reality Toolset for Material Science: NOMAD VR Tools

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Research manuscripts

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Summary of data workshops

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

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Making the most of materials computations

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Code-independent database

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Analytics toolkit – initial deployment

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

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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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Band structure engineered layered metals for low-loss plasmonics

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Uncovering structure-property relationships of materials by subgroup discovery

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

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

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

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

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Reproducibility in density functional theory calculations 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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Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids

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

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Resources

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Data formats and compression

Website industrial section

Demonstration of the search engine for one material class

Accurate interatomic force fields via machine learning with covariant kernels

Virtual Reality Toolset for Material Science: NOMAD VR Tools

Research manuscripts

Summary of data workshops

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

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

Making the most of materials computations

Code-independent database

Analytics toolkit – initial deployment

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 ...

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

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

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

Band structure engineered layered metals for low-loss plasmonics

Uncovering structure-property relationships of materials by subgroup discovery

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

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

Learning physical descriptors for materials science by compressed sensing

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

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

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

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

Reproducibility in density functional theory calculations of solids

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

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

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

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