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The NOMAD laboratory: from data sharing to artificial intelligence

JPhys materials, 2019-07, Vol.2 (3), p.36001

2019

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Big data of materials science: critical role of the descriptor

Physical review letters, 2015-03, Vol.114 (10), p.105503-105503, Article 105503

2015

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Carbon nitride supported Fe2 cluster catalysts with superior performance for alkene epoxidation

Nature communications, 2018-06, Vol.9 (1), p.1-7, Article 2353

2018

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Learning physical descriptors for materials science by compressed sensing

New journal of physics, 2017-02, Vol.19 (2), p.23017

2017

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Advancing descriptor search in materials science: feature engineering and selection strategies

New journal of physics, 2022-11, Vol.24 (11), p.113049

2022

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Tuning two-dimensional electron and hole gases at LaInO3/BaSnO3 interfaces by polar distortions, termination, and thickness

npj computational materials, 2021-10, Vol.7 (1), p.1-8, Article 174

2021

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Density-of-states similarity descriptor for unsupervised learning from materials data

Scientific data, 2022-10, Vol.9 (1), p.646-646, Article 646

2022

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Estimating excitonic effects in the absorption spectra of solids: problems and insight from a guided iteration scheme

Physical review letters, 2015-04, Vol.114 (14), p.146402-146402, Article 146402

2015

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Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction

Scientific reports, 2017-08, Vol.7 (1), p.7344-10, Article 7344

2017

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Influence of carbon on energetics, electronic structure, and mechanical properties of TiAl alloys

New journal of physics, 2021-07, Vol.23 (7), p.73048

2021

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Effect of rhenium on the dislocation core structure in tungsten

Physical review letters, 2010-05, Vol.104 (19), p.195503-195503, Article 195503

2010

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Optical Constants and Inelastic Electron-Scattering Data for 17 Elemental Metals

Journal of physical and chemical reference data, 2009-12, Vol.38 (4), p.1013-1092

2009

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A consistent picture of excitations in cubic BaSnO3 revealed by combining theory and experiment

Communications materials, 2022-03, Vol.3 (1), p.1-10, Article 12

2022

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CELL: a Python package for cluster expansion with a focus on complex alloys

npj computational materials, 2024-08, Vol.10 (1), p.195-20, Article 195

2024

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Hybrid Organic-Inorganic Perovskites as Promising Substrates for Pt Single-Atom Catalysts

Physical review letters, 2019-02, Vol.122 (4), p.046101-046101, Article 046101

2019

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Relativistic effects on the linear optical properties of Au, Pt, Pb and W

New journal of physics, 2010-10, Vol.12 (10), p.103048

2010

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Numerical quality control for DFT-based materials databases

npj computational materials, 2022-04, Vol.8 (1), p.1-8, Article 69

2022

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Reconstruction of Molecular Orbital Densities from Photoemission Data

Science (American Association for the Advancement of Science), 2009-10, Vol.326 (5953), p.702-706

2009

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Importance of van der Waals interaction for organic molecule-metal junctions: adsorption of thiophene on Cu(110) as a prototype

Physical review letters, 2007-10, Vol.99 (17), p.176401-176401, Article 176401

2007

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Right On Time: Ultrafast Charge Separation Before Hybrid Exciton Formation

Advanced science, 2024-08, Vol.11 (31), p.e2403765-n/a

2024

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Characterization of Step-Edge Barriers in Organic Thin-Film Growth

Science (American Association for the Advancement of Science), 2008-07, Vol.321 (5885), p.108-111

2008

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Influence of the core-valence interaction and of the pseudopotential approximation on the electron self-energy in semiconductors

Physical review letters, 2008-09, Vol.101 (10), p.106404-106404, Article 106404

2008

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Introducing a FAIR RDM infrastructure for electron microscopy and other materials science data

BIO web of conferences, 2024, Vol.129, p.10024

2024

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Ultrafast Hot Phonon Dynamics in MgB2 Driven by Anisotropic Electron-Phonon Coupling

Physical review letters, 2020-02, Vol.124 (7), p.1

2020

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All-electron many-body approach to resonant inelastic X-ray scattering

Physical chemistry chemical physics : PCCP, 2022-07, Vol.24 (29), p.17439-17448

2022

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The NOMAD laboratory: from data sharing to artificial intelligence

Big data of materials science: critical role of the descriptor

Carbon nitride supported Fe2 cluster catalysts with superior performance for alkene epoxidation

Learning physical descriptors for materials science by compressed sensing

Advancing descriptor search in materials science: feature engineering and selection strategies

Tuning two-dimensional electron and hole gases at LaInO3/BaSnO3 interfaces by polar distortions, termination, and thickness

Density-of-states similarity descriptor for unsupervised learning from materials data

Estimating excitonic effects in the absorption spectra of solids: problems and insight from a guided iteration scheme

Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction

Influence of carbon on energetics, electronic structure, and mechanical properties of TiAl alloys

Effect of rhenium on the dislocation core structure in tungsten

Optical Constants and Inelastic Electron-Scattering Data for 17 Elemental Metals

A consistent picture of excitations in cubic BaSnO3 revealed by combining theory and experiment

CELL: a Python package for cluster expansion with a focus on complex alloys

Hybrid Organic-Inorganic Perovskites as Promising Substrates for Pt Single-Atom Catalysts

Relativistic effects on the linear optical properties of Au, Pt, Pb and W

Numerical quality control for DFT-based materials databases

Reconstruction of Molecular Orbital Densities from Photoemission Data

Importance of van der Waals interaction for organic molecule-metal junctions: adsorption of thiophene on Cu(110) as a prototype

Right On Time: Ultrafast Charge Separation Before Hybrid Exciton Formation

Characterization of Step-Edge Barriers in Organic Thin-Film Growth

Influence of the core-valence interaction and of the pseudopotential approximation on the electron self-energy in semiconductors

Introducing a FAIR RDM infrastructure for electron microscopy and other materials science data

Ultrafast Hot Phonon Dynamics in MgB2 Driven by Anisotropic Electron-Phonon Coupling

All-electron many-body approach to resonant inelastic X-ray scattering

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