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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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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

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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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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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Similarity of materials and data-quality assessment by fingerprinting

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

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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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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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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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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Attosecond state-resolved carrier motion in quantum materials probed by soft x-ray XANES

Applied physics reviews, 2021-03, Vol.8 (1)

2021

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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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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

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

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

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

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

Similarity of materials and data-quality assessment by fingerprinting

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

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

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

Excitation pathways in resonant inelastic x-ray scattering of solids

Attosecond state-resolved carrier motion in quantum materials probed by soft x-ray XANES

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

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

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