Quantum chemical evaluation of the role of $${{{\text{HO}}_{2}}^{ \cdot }}$$ radicals in the kinetics of the methyl linoleate oxidation in micelles

Density-functional thermochemistry. III. The role of exact exchange

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Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text

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Canonical sampling through velocity rescaling

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Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar · The Journal of Physical Chemistry B · 2009 · 17.4K citations · Full text

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Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr

B. Miehlich, Andreas Savin, Hermann Stoll · Chemical Physics Letters · 1989 · 7.3K citations

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