The uncertainty pyramid for electronic-structure methods-Reference-Cited by-同舟云学术

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The uncertainty pyramid for electronic-structure methods

Published:2020 Issue: Volume: Page:41-76
ISSN:
Container-title:Uncertainty Quantification in Multiscale Materials Modeling
language:
Short-container-title:

Author:

Lejaeghere Kurt

Publisher

Elsevier

Reference143 articles.

1. Handbook of Materials Modeling,2005

2. Integrated Computational Materials Engineering (ICME) for Metals,2018

3. Transparent dense sodium;Ma;Nature,2009

4. Large-scale screening of hypothetical metal-organic frameworks;Wilmer;Nat. Chem.,2011

5. Density-functional Theory of Atoms and Molecules; International Series of Monographs on Chemistry;Parr,1989

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1. Putting error bars on density functional theory;Scientific Reports;2024-08-30

2. The long road to calibrated prediction uncertainty in computational chemistry;The Journal of Chemical Physics;2022-03-21

3. The transferability limits of static benchmarks;Physical Chemistry Chemical Physics;2022

4. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science;Physical Chemistry Chemical Physics;2022

5. Improved predictions of thermomechanical properties of molecular crystals from energy and dispersion corrected DFT;The Journal of Chemical Physics;2021-04-28

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