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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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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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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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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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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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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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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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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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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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Fingerprint of Fractional Charge Transfer at the Metal/Organic Interface

Journal of physical chemistry. C, 2015-06, Vol.119 (22), p.12538-12544

2015

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Light Controls Polymorphism in Thin Films of Sexithiophene

Crystal growth & design, 2015-03, Vol.15 (3), p.1319-1324

2015

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Organic/Inorganic Hybrid Materials: Challenges for ab Initio Methodology

Accounts of chemical research, 2014-11, Vol.47 (11), p.3225-3232

2014

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Correction: The Dielectric Constant of Self-Assembled Monolayers

Advanced functional materials, 2011-09, Vol.21 (18), p.3406-3406

2011

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Epitaxy of Rodlike Organic Molecules on Sheet SilicatesA Growth Model Based on Experiments and Simulations

Journal of the American Chemical Society, 2011-03, Vol.133 (9), p.3056-3062

2011

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The Collaborative Research Center FONDA

Datenbank-Spektrum : Zeitschrift für Datenbanktechnologie : Organ der Fachgruppe Datenbanken der Gesellschaft für Informatik e.V, 2021, Vol.21 (3), p.255-260

2021

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Energy-Level Alignment at the Interface of Graphene Fluoride and Boron Nitride Monolayers: An Investigation by Many-Body Perturbation Theory

Journal of physical chemistry. C, 2016-06, Vol.120 (21), p.11671-11678

2016

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Carbon nitride supported Fe 2 cluster catalysts with superior performance for alkene epoxidation

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

2018

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How a Ferroelectric Layer Can Tune a Two-Dimensional Electron Gas at the Interface of LaInO3 and BaSnO3: A First-Principles Study

ACS applied materials & interfaces, 2023-03, Vol.15 (8), p.11314-11323

2023

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How a Ferroelectric Layer Can Tune a Two-Dimensional Electron Gas at the Interface of LaInO 3 and BaSnO 3 : A First-Principles Study

ACS applied materials & interfaces, 2023-03, Vol.15 (8), p.11314-11323

2023

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Confined Pyrolysis within Metal-Organic Frameworks To Form Uniform Ru 3 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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Spatial Confinement as an Effective Strategy for Improving the Catalytic Selectivity in Acetylene Hydrogenation

ACS applied materials & interfaces, 2020-09, Vol.12 (35), p.39352-39361

2020

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Spin polarization and relativistic electronic structure of the 1×1 H/W(110) surface

New journal of physics, 2009-01, Vol.11 (1), p.013056

2009

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Carbon Nanotubes: Electronic Interactions between "Pea" and "Pod": The Case of Oligothiophenes Encapsulated in Carbon Nanotubes (Small 13/2011)

Small (Weinheim an der Bergstrasse, Germany), 2011-07, Vol.7 (13), p.1721-1721

2011

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Energy-Level Alignment at Organic/Inorganic Interfaces from First Principles: Example of Poly(para-phenylene)/Rock-Salt ZnO(100)

Chemistry of materials, 2019-09, Vol.31 (18), p.7143-7150

2019

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The NOMAD laboratory: from data sharing to artificial intelligence

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

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

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

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

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

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

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

Numerical quality control for DFT-based materials databases

Fingerprint of Fractional Charge Transfer at the Metal/Organic Interface

Light Controls Polymorphism in Thin Films of Sexithiophene

Organic/Inorganic Hybrid Materials: Challenges for ab Initio Methodology

Correction: The Dielectric Constant of Self-Assembled Monolayers

Epitaxy of Rodlike Organic Molecules on Sheet SilicatesA Growth Model Based on Experiments and Simulations

The Collaborative Research Center FONDA

Energy-Level Alignment at the Interface of Graphene Fluoride and Boron Nitride Monolayers: An Investigation by Many-Body Perturbation Theory

Carbon nitride supported Fe 2 cluster catalysts with superior performance for alkene epoxidation

How a Ferroelectric Layer Can Tune a Two-Dimensional Electron Gas at the Interface of LaInO3 and BaSnO3: A First-Principles Study

How a Ferroelectric Layer Can Tune a Two-Dimensional Electron Gas at the Interface of LaInO 3 and BaSnO 3 : A First-Principles Study

Confined Pyrolysis within Metal-Organic Frameworks To Form Uniform Ru 3 Clusters for Efficient Oxidation of Alcohols

Spatial Confinement as an Effective Strategy for Improving the Catalytic Selectivity in Acetylene Hydrogenation

Spin polarization and relativistic electronic structure of the 1×1 H/W(110) surface

Carbon Nanotubes: Electronic Interactions between "Pea" and "Pod": The Case of Oligothiophenes Encapsulated in Carbon Nanotubes (Small 13/2011)

Energy-Level Alignment at Organic/Inorganic Interfaces from First Principles: Example of Poly(para-phenylene)/Rock-Salt ZnO(100)

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