Nature Communications · 2014 · 155 citations · 36 references
Natural SciencesChemistryMedicinal ChemistryBiocatalysisCatalysisSynthetic Medicinal ChemistryCatalyst DesignCatalyst SynthesisChemical ReactionsCoordination ChemistryLigand BindingLigand-based DesignAlkylation ReactionsGold Surface FunctionalizationLigand DesignLigand Design For Cross-coupling
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
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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
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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