Concepedia

Computational prediction of small-molecule catalysts

K. N. Houk, Paul Ha‐Yeon Cheong

Nature · 2008 · 339 citations · 30 references

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References

30

Density Functionals with Broad Applicability in Chemistry

Yan Zhao, Donald G. Truhlar · Accounts of Chemical Research · 2008 · 7.1K citations

, , +17

Kemp elimination catalysts by computational enzyme design

Daniela Röthlisberger, Olga Khersonsky, Andrew M. Wollacott et al. · Nature · 2008 · 1.3K citations

, , +14

Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules

Yu Takano, K. N. Houk · Journal of Chemical Theory and Computation · 2004 · 1.3K citations

, , +15

De Novo Computational Design of Retro-Aldol Enzymes

Lin Jiang, Eric A. Althoff, Fernando R. Clemente et al. · Science · 2008 · 1.2K citations

, , +17

H-Bonding Additives Act Like Lewis Acid Catalysts

Peter R. Schreiner, Alexander Wittkopp · Organic Letters · 2002 · 465 citations · Full text

, , +12