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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

Volltextzugriff (PDF)

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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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

Volltextzugriff (PDF)

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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Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

MRS bulletin, 2010-06, Vol.35 (6), p.435-442

2010

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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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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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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

Volltextzugriff (PDF)

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

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

2022

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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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Dimensionality of excitons in stacked van der Waals materials: The example of hexagonal boron nitride

Physical review. B, 2018-06, Vol.97 (24), Article 241114

2018

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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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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

Volltextzugriff (PDF)

Optical spectra from molecules to crystals: Insight from many-body perturbation theory

Physical review. B, Condensed matter and materials physics, 2015-11, Vol.92 (20), Article 205126

2015

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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

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

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

Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

Learning physical descriptors for materials science by compressed sensing

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

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

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

Effect of rhenium on the dislocation core structure in tungsten

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

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

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

Microhartree precision in density functional theory calculations

Dimensionality of excitons in stacked van der Waals materials: The example of hexagonal boron nitride

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

Reconstruction of Molecular Orbital Densities from Photoemission Data

Optical spectra from molecules to crystals: Insight from many-body perturbation theory

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