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alchemical perturbation density functional theory

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2 results in Keywords: alchemical perturbation density functional theory

Theoretical and Computational Chemistry

Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states

Emily Eikey, Alex Maldonado, Charles Griego, Guido Falk von Rudorff, John Keith

Version 1 posted 23 November 2021

304

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Theoretical and Computational Chemistry

Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen

Emily Eikey, Alex Maldonado, Charles Griego, Guido Falk von Rudorff, John Keith

Version 1 posted 23 November 2021

239

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