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Demonstration of the search engine for one material class

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Updated at: 28-04-2024

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Data formats and compression

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Website industrial section

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Summary of data workshops

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Code-independent database

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Research manuscripts

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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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Updated at: 28-04-2024

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

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

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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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Band structure engineered layered metals for low-loss plasmonics

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

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

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

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

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Uncovering structure-property relationships of materials by subgroup discovery

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

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Resources

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Demonstration of the search engine for one material class

Data formats and compression

Website industrial section

Summary of data workshops

Code-independent database

Research manuscripts

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...

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

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

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

Accurate interatomic force fields via machine learning with covariant kernels

Band structure engineered layered metals for low-loss plasmonics

Making the most of materials computations

Virtual Reality Toolset for Material Science: NOMAD VR Tools

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

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

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

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...

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

Learning physical descriptors for materials science by compressed sensing

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

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

Uncovering structure-property relationships of materials by subgroup discovery

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