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Theoretical and Computational Chemistry

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Andreas Grüneis

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Theoretical and Computational Chemistry

Coupled cluster finite temperature simulations of periodic materials via machine learning

Basile Herzog, Alejandro Gallo, Felix Hummel, Michael Badawi, Tomáš Bučko, Sébastien Lebègue, Andreas Grüneis, Dario Rocca

Version 1 posted 10 April 2023

419

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Theoretical and Computational Chemistry

A coming of age for many-body methods: Achieving consensus with experiments for CO on MgO

Benjamin X. Shi, Andrea Zen, Venkat Kapil, Péter R. Nagy, Andreas Grüneis, Angelos Michaelides

Version 2 posted 06 September 2023

439

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