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relativistic density functional theory

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2 results in Keywords: relativistic density functional theory

Theoretical and Computational Chemistry

Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization

Kennet Espinosa, Alexei Kananenka, Alexander Rusakov

Version 2 posted 17 October 2023

241

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Theoretical and Computational Chemistry

Uncovering Chemical Homology of Superheavy Elements: A Close Look at Astatine

Yuriy Demidov, Alexander Shalaevsky, Alexander Oleynichenko, Alexander Rusakov

Version 3 posted 25 July 2024

264

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