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Materials Chemistry

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r2scan

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3 results in Keywords: r2scan

Materials Chemistry

Performance comparison of r2SCAN and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow

Ryan Kingsbury, Ayush Gupta, Christopher Bartel, Jason Munro, Shyam Dwaraknath, Matthew Horton, Kristin Persson

Version 2 posted 14 September 2021

1,985

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1

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Theoretical and Computational Chemistry

Dispersion Corrected r2SCAN Based Global Hybrid Functionals: r2SCANh, r2SCAN0, and r2SCAN50

Markus Bursch, Hagen Neugebauer, Sebastian Ehlert, Stefan Grimme

Version 2 posted 21 January 2022

1,039

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Theoretical and Computational Chemistry

How does HF-DFT achieve chemical accuracy for water clusters?

Aaron Kaplan, Chandra Shahi, Raj Sah, Pradeep Bhetwal, Bikash Kanungo, Vikram Gavini, John Perdew

Version 1 posted 26 April 2024

403

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