Found: 15
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A representation-independent electronic charge density database for crystalline materials.
- Published in:
- Scientific Data, 2022, v. 9, n. 1, p. 1, doi. 10.1038/s41597-022-01746-z
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- Article
OPTIMADE, an API for exchanging materials data.
- Published in:
- Scientific Data, 2021, v. 8, n. 1, p. 1, doi. 10.1038/s41597-021-00974-z
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- Article
Quantum chemical calculations of lithium-ion battery electrolyte and interphase species.
- Published in:
- Scientific Data, 2021, v. 8, n. 1, p. 1, doi. 10.1038/s41597-021-00986-9
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- Article
Database of ab initio L-edge X-ray absorption near edge structure.
- Published in:
- Scientific Data, 2021, v. 8, n. 1, p. 1, doi. 10.1038/s41597-021-00936-5
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- Article
A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis.
- Published in:
- Nature Communications, 2021, v. 12, n. 1, p. 1, doi. 10.1038/s41467-021-23339-x
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- Article
High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications.
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- NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01015-6
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- Article
A flexible and scalable scheme for mixing computed formation energies from different levels of theory.
- Published in:
- NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00881-w
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- Article
High-throughput computation and evaluation of raman spectra.
- Published in:
- Scientific Data, 2019, v. 6, n. 1, p. N.PAG, doi. 10.1038/s41597-019-0138-y
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- Article
Shared metadata for data-centric materials science.
- Published in:
- Scientific Data, 2023, v. 10, n. 1, p. 1, doi. 10.1038/s41597-023-02501-8
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- Article
Shared metadata for data-centric materials science.
- Published in:
- Scientific Data, 2023, v. 10, n. 1, p. 1, doi. 10.1038/s41597-023-02501-8
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- Publication type:
- Article
A framework for quantifying uncertainty in DFT energy corrections.
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- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-94550-5
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- Article
Theory‐Guided Synthesis of a Metastable Lead‐Free Piezoelectric Polymorph.
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- Advanced Materials, 2018, v. 30, n. 25, p. 1, doi. 10.1002/adma.201800559
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- Article
An improved symmetry-based approach to reciprocal space path selection in band structure calculations.
- Published in:
- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-00383-7
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- Publication type:
- Article
Enabling materials informatics for 29Si solid-state NMR of crystalline materials.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0328-3
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- Article
Evaluation of thermodynamic equations of state across chemistry and structure in the materials project.
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- NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0091-x
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- Article