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NOMAD: The FAIR concept for big data-driven materials science

MRS bulletin, 2018-09, Vol.43 (9), p.676-682

2018

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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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Similarity of materials and data-quality assessment by fingerprinting

MRS bulletin, 2022-10, Vol.47 (10), p.991-999

2022

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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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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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The Dielectric Constant of Self‐Assembled Monolayers

Advanced functional materials, 2008-12, Vol.18 (24), p.3999-4006

2008

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Band renormalization of a polymer physisorbed on graphene investigated by many-body perturbation theory

Physical review. B, Condensed matter and materials physics, 2012-08, Vol.86 (8), Article 085107

2012

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Encapsulation of Conjugated Oligomers in Single-Walled Carbon Nanotubes: Towards Nanohybrids for Photonic Devices

Advanced materials (Weinheim), 2010-04, Vol.22 (14), p.1635-1639

2010

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Switchable electric polarization and ferroelectric domains in a metal-organic-framework

npj quantum materials, 2016-09, Vol.1 (1), Article 16012

2016

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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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First-principles study of Pd-alloyed Cu(111) surface in hydrogen atmosphere at realistic temperatures

Journal of applied physics, 2020-10, Vol.128 (14)

2020

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Microhartree precision in density functional theory calculations

Physical review. B, 2018-04, Vol.97 (16), Article 161105

2018

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NOMAD: The FAIR concept for big data-driven materials science

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

Similarity of materials and data-quality assessment by fingerprinting

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

Effect of rhenium on the dislocation core structure in tungsten

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

The Dielectric Constant of Self‐Assembled Monolayers

Band renormalization of a polymer physisorbed on graphene investigated by many-body perturbation theory

Encapsulation of Conjugated Oligomers in Single-Walled Carbon Nanotubes: Towards Nanohybrids for Photonic Devices

Switchable electric polarization and ferroelectric domains in a metal-organic-framework

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

First-principles study of Pd-alloyed Cu(111) surface in hydrogen atmosphere at realistic temperatures

Microhartree precision in density functional theory calculations

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