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Crystal structure representations for machine learning models of formation energies

International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1094-1101

2015

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Screening for high-performance piezoelectrics using high-throughput density functional theory

Physical review. B, Condensed matter and materials physics, 2011-07, Vol.84 (1), p.014103, Article 014103

2011

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Identification of divacancy and silicon vacancy qubits in 6H-SiC

Applied physics letters, 2019-03, Vol.114 (11)

2019

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Band structure engineering through orbital interaction for enhanced thermoelectric power factor

Applied physics letters, 2014-02, Vol.104 (8), p.082107

2014

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First principles predictions of magneto-optical data for semiconductor point defect identification: the case of divacancy defects in 4H-SiC

New journal of physics, 2018-02, Vol.20 (2), p.23035

2018

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The AM05 density functional applied to solids

The Journal of chemical physics, 2008-02, Vol.128 (8), p.084714-084714-11

2008

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Using the electron localization function to correct for confinement physics in semi-local density functional theory

The Journal of chemical physics, 2014-05, Vol.140 (18), p.18A536-18A536

2014

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Animation of crack propagation by means of an extended multi-body solver for the material point method

Computers & graphics, 2017-12, Vol.69, p.131-139

2017

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Erratum: “Identification of divacancy and silicon vacancy qubits in 6H-SiC” [Appl. Phys. Lett. 114, 112107 (2019)]

Applied physics letters, 2020-02, Vol.116 (5)

2020

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A Method for Extending Ontologies with Application to the Materials Science Domain

Data science journal, 2019-10, Vol.18 (1), p.1

2019

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Absorption versus adsorption: high-throughput computation of impurities in 2D materials

NPJ 2D materials and applications, 2023-04, Vol.7 (1), p.26-7, Article 26

2023

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Na in diamond: high spin defects revealed by the ADAQ high-throughput computational database

npj computational materials, 2024-05, Vol.10 (1), p.109-9, Article 109

2024

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Exhaustive characterization of modified Si vacancies in 4H-SiC

Nanophotonics (Berlin, Germany), 2022-09, Vol.11 (20), p.4565-4580

2022

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Database-Driven High-Throughput Calculations and Machine Learning Models for Materials Design

Machine Learning Meets Quantum Physics, 2020, p.377-395

2020

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The subsystem functional scheme: The Armiento-Mattsson 2005 (AM05) functional and beyond

International journal of quantum chemistry, 2010-10, Vol.110 (12), p.2274-2282

2010

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Phase Transformation and Superstructure Formation in (Ti0.5, Mg0.5)N Thin Films through High-Temperature Annealing

Coatings (Basel), 2021-01, Vol.11 (1), p.89

2021

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Machine Learning Energies of 2 Million Elpasolite (ABC_{2}D_{6}) Crystals

Physical review letters, 2016-09, Vol.117 (13), p.135502-135502, Article 135502

2016

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Implementing and testing the AM05 spin density functional

Physical review. B, Condensed matter and materials physics, 2009-04, Vol.79 (15), p.155101, Article 155101

2009

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Orbital localization, charge transfer, and band gaps in semilocal density-functional theory

Physical review letters, 2013-07, Vol.111 (3), p.036402-036402, Article 036402

2013

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Functional designed to include surface effects in self-consistent density functional theory

Physical review. B, Condensed matter and materials physics, 2005-08, Vol.72 (8), p.085108.1-085108.5, Article 085108

2005

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ADAQ: Automatic workflows for magneto-optical properties of point defects in semiconductors

Computer physics communications, 2021-12, Vol.269, p.108091, Article 108091

2021

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Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds

Physical review. B, Condensed matter and materials physics, 2010-08, Vol.82 (7), p.075122, Article 075122

2010

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Theoretical study of the phase transitions and electronic structure of (Zr0.5, Mg0.5)N and (Hf0.5, Mg0.5)N

Journal of materials science, 2021, Vol.56 (1), p.305-312

2021

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Ontology-based GraphQL server generation for data access and data integration

Semantic Web, 2024, Vol.15 (5), p.1639-1675

2024

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Evaluating and improving the predictive accuracy of mixing enthalpies and volumes in disordered alloys from universal pretrained machine learning potentials

Physical review materials, 2024-11, Vol.8 (11), Article 113803

2024

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Crystal structure representations for machine learning models of formation energies

Screening for high-performance piezoelectrics using high-throughput density functional theory

Identification of divacancy and silicon vacancy qubits in 6H-SiC

Band structure engineering through orbital interaction for enhanced thermoelectric power factor

First principles predictions of magneto-optical data for semiconductor point defect identification: the case of divacancy defects in 4H-SiC

The AM05 density functional applied to solids

Using the electron localization function to correct for confinement physics in semi-local density functional theory

Animation of crack propagation by means of an extended multi-body solver for the material point method

Erratum: “Identification of divacancy and silicon vacancy qubits in 6H-SiC” [Appl. Phys. Lett. 114, 112107 (2019)]

A Method for Extending Ontologies with Application to the Materials Science Domain

Absorption versus adsorption: high-throughput computation of impurities in 2D materials

Na in diamond: high spin defects revealed by the ADAQ high-throughput computational database

Exhaustive characterization of modified Si vacancies in 4H-SiC

Database-Driven High-Throughput Calculations and Machine Learning Models for Materials Design

The subsystem functional scheme: The Armiento-Mattsson 2005 (AM05) functional and beyond

Phase Transformation and Superstructure Formation in (Ti0.5, Mg0.5)N Thin Films through High-Temperature Annealing

Machine Learning Energies of 2 Million Elpasolite (ABC_{2}D_{6}) Crystals

Implementing and testing the AM05 spin density functional

Orbital localization, charge transfer, and band gaps in semilocal density-functional theory

Functional designed to include surface effects in self-consistent density functional theory

ADAQ: Automatic workflows for magneto-optical properties of point defects in semiconductors

Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds

Theoretical study of the phase transitions and electronic structure of (Zr0.5, Mg0.5)N and (Hf0.5, Mg0.5)N

Ontology-based GraphQL server generation for data access and data integration

Evaluating and improving the predictive accuracy of mixing enthalpies and volumes in disordered alloys from universal pretrained machine learning potentials

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