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The NOMAD Artificial-Intelligence Toolkit: turning materials-science data into knowledge and understanding

npj computational materials, 2022-12, Vol.8 (1), p.1-7, Article 250

2022

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Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats

npj computational materials, 2017-11, Vol.3 (1), p.1-9, Article 46

2017

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Surface-induced crystallization in supercooled tetrahedral liquids

Nature materials, 2009-09, Vol.8 (9), p.726-730

2009

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Automatic identification of crystal structures and interfaces via artificial-intelligence-based electron microscopy

npj computational materials, 2023-10, Vol.9 (1), p.179-11, Article 179

2023

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Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence

npj computational materials, 2023-06, Vol.9 (1), p.112-12, Article 112

2023

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Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery

Topics in catalysis, 2022, Vol.65 (1-4), p.196-206

2022

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GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction

Journal of chemical theory and computation, 2018-04, Vol.14 (4), p.2246-2264

2018

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Finding predictive models for singlet fission by machine learning

npj computational materials, 2022-04, Vol.8 (1), p.1-10, Article 70

2022

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Free gold clusters: beyond the static, monostructure description

Faraday discussions, 2011, Vol.152, p.153-167

2011

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Data-driven equation for drug–membrane permeability across drugs and membranes

The Journal of chemical physics, 2021-06, Vol.154 (24), p.244114-244114

2021

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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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Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence

ACS catalysis, 2022-02, Vol.12 (4), p.2223-2232

2022

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Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition

npj computational materials, 2019-11, Vol.5 (1), p.1-11, Article 111

2019

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Structure and Electronic Properties of Transition-Metal/Mg Bimetallic Clusters at Realistic Temperatures and Oxygen Partial Pressures

Journal of physical chemistry. C, 2018-07, Vol.122 (29), p.16788-16794

2018

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Trends in the Adsorption and Dissociation of Water Clusters on Flat and Stepped Metallic Surfaces

Journal of physical chemistry. C, 2014-12, Vol.118 (51), p.29990-29998

2014

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(Meta-)stability and Core–Shell Dynamics of Gold Nanoclusters at Finite Temperature

The journal of physical chemistry letters, 2019-02, Vol.10 (3), p.685-692

2019

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Formation of Water Chains on CaO(001): What Drives the 1D Growth?

The journal of physical chemistry letters, 2015-04, Vol.6 (7), p.1204-1208

2015

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Phosphorus: first principle simulation of a liquid-liquid phase transition

The Journal of chemical physics, 2005-05, Vol.122 (18), p.184510-184510

2005

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Electronic energy functionals: Levy-Lieb principle within the ground state path integral quantum Monte Carlo

International journal of quantum chemistry, 2013-01, Vol.113 (2), p.155-160

2013

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Reaction cycles and poisoning in catalysis by gold clusters: A thermodynamics approach

International journal of quantum chemistry, 2014-01, Vol.114 (1), p.57-65

2014

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Interaction of Hydrated Amino Acids with Metal Surfaces: A Multiscale Modeling Description

Journal of physical chemistry. C, 2007-02, Vol.111 (6), p.2631-2642

2007

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Re-entrant charge order in overdoped (Bi,Pb)2.12Sr1.88CuO6+δ outside the pseudogap regime

Nature materials, 2018-08, Vol.17 (8), p.697-702

2018

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Tunable spin polarization and superconductivity in engineered oxide interfaces

Nature materials, 2016-03, Vol.15 (3), p.278-283

2016

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State-of-the-art models for the phase diagram of carbon and diamond nucleation

Molecular physics, 2008-08, Vol.106 (16-18), p.2011-2038

2008

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The NOMAD Artificial-Intelligence Toolkit: turning materials-science data into knowledge and understanding

Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats

Surface-induced crystallization in supercooled tetrahedral liquids

Automatic identification of crystal structures and interfaces via artificial-intelligence-based electron microscopy

Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence

Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery

GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction

Finding predictive models for singlet fission by machine learning

Free gold clusters: beyond the static, monostructure description

Data-driven equation for drug–membrane permeability across drugs and membranes

Numerical quality control for DFT-based materials databases

Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence

Towards Experimental Handbooks in Catalysis

Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition

Structure and Electronic Properties of Transition-Metal/Mg Bimetallic Clusters at Realistic Temperatures and Oxygen Partial Pressures

Trends in the Adsorption and Dissociation of Water Clusters on Flat and Stepped Metallic Surfaces

(Meta-)stability and Core–Shell Dynamics of Gold Nanoclusters at Finite Temperature

Formation of Water Chains on CaO(001): What Drives the 1D Growth?

Phosphorus: first principle simulation of a liquid-liquid phase transition

Electronic energy functionals: Levy-Lieb principle within the ground state path integral quantum Monte Carlo

Reaction cycles and poisoning in catalysis by gold clusters: A thermodynamics approach

Interaction of Hydrated Amino Acids with Metal Surfaces: A Multiscale Modeling Description

Re-entrant charge order in overdoped (Bi,Pb)2.12Sr1.88CuO6+δ outside the pseudogap regime

Tunable spin polarization and superconductivity in engineered oxide interfaces

State-of-the-art models for the phase diagram of carbon and diamond nucleation

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