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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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FAIR data enabling new horizons for materials research

Nature (London), 2022-04, Vol.604 (7907), p.635-642

2022

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exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory

Journal of physics. Condensed matter, 2014-09, Vol.26 (36), p.363202-363202

2014

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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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Confined Pyrolysis within Metal–Organic Frameworks To Form Uniform Ru3 Clusters for Efficient Oxidation of Alcohols

Journal of the American Chemical Society, 2017-07, Vol.139 (29), p.9795-9798

2017

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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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Bethe-Salpeter equation for absorption and scattering spectroscopy: implementation in the exciting code

Electronic Structure, 2019-08, Vol.1 (3), p.37001

2019

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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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Linear optical properties of solids within the full-potential linearized augmented planewave method

Computer physics communications, 2006-07, Vol.175 (1), p.1-14

2006

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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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Vibrational Effects in X‑ray Absorption Spectra of Two-Dimensional Layered Materials

Journal of physical chemistry. C, 2019-04, Vol.123 (15), p.9688-9692

2019

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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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Excitation pathways in resonant inelastic x-ray scattering of solids

Physical review research, 2020-10, Vol.2 (4), Article 042003

2020

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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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Dislocation-core symmetry and slip planes in tungsten alloys: Ab initio calculations and microcantilever bending experiments

Acta materialia, 2012, Vol.60 (2), p.748-758

2012

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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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The NOMAD laboratory: from data sharing to artificial intelligence

Big data of materials science: critical role of the descriptor

FAIR data enabling new horizons for materials research

exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory

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

Confined Pyrolysis within Metal–Organic Frameworks To Form Uniform Ru3 Clusters for Efficient Oxidation of Alcohols

Learning physical descriptors for materials science by compressed sensing

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

Bethe-Salpeter equation for absorption and scattering spectroscopy: implementation in the exciting code

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

Linear optical properties of solids within the full-potential linearized augmented planewave method

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

Effect of rhenium on the dislocation core structure in tungsten

Vibrational Effects in X‑ray Absorption Spectra of Two-Dimensional Layered Materials

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

Excitation pathways in resonant inelastic x-ray scattering of solids

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

Dislocation-core symmetry and slip planes in tungsten alloys: Ab initio calculations and microcantilever bending experiments

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

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