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10.1021/acs.jpclett.1c00364

Mn Dimer Can Be Described Accurately with Density Functional Calculations When Self-Interaction Correction Is Applied.


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10.1016/J.MOLSTRUC.2021.131120

Excitation energies for anionic drugs predicted by PBE0, TPSS and τHCTH density functionals



Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals.



The Se–S Bond Formation in the Covalent Inhibition Mechanism of SARS-CoV-2 Main Protease by Ebselen-like Inhibitors: A Computational Study



Performance of SCAN Meta-GGA Functionals on Nonlinear Mechanics of Graphene-Like g-SiC



Assessment of the Accuracy of Density Functionals for Calculating Oxygen Reduction Reaction on Nitrogen-Doped Graphene.


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