K. N. Houk

Research interests

Publications

• Computational Redesign of a PETase for Plastic Biodegradation under Ambient Condition by the GRAPE Strategy

  ACS Catalysis · 2021 · https://doi.org/10.1021/acscatal.0c05126

• Constructive molecular configurations for surface-defect passivation of perovskite photovoltaics

  Science · 2019 · https://doi.org/10.1126/science.aay9698

• Analyzing Reaction Rates with the Distortion/Interaction‐Activation Strain Model

  Angewandte Chemie International Edition · 2017 · https://doi.org/10.1002/anie.201701486

• Conversion of amides to esters by the nickel-catalysed activation of amide C–N bonds

  Nature · 2015 · https://doi.org/10.1038/nature14615

• Computational Enzyme Design

  Angewandte Chemie International Edition · 2013 · https://doi.org/10.1002/anie.201204077

• Quantum Mechanical Investigations of Organocatalysis: Mechanisms, Reactivities, and Selectivities

  Chemical Reviews · 2011 · https://doi.org/10.1021/cr100212h

• Computational Design of an Enzyme Catalyst for a Stereoselective Bimolecular Diels-Alder Reaction

  Science · 2010 · 10.1126/science.1190239

• A Hierarchy of Homodesmotic Reactions for Thermochemistry

  Journal of the American Chemical Society · 2009 · https://doi.org/10.1021/ja805843n

• De Novo Computational Design of Retro-Aldol Enzymes

  Science · 2008 · https://doi.org/10.1126/science.1152692

• Theory of 1,3-Dipolar Cycloadditions: Distortion/Interaction and Frontier Molecular Orbital Models

  Journal of the American Chemical Society · 2008 · https://doi.org/10.1021/ja800009z

• Kemp elimination catalysts by computational enzyme design

  Nature · 2008 · https://doi.org/10.1038/nature06879

• Distortion/Interaction Energy Control of 1,3-Dipolar Cycloaddition Reactivity

  Journal of the American Chemical Society · 2007 · 10.1021/ja0734086

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

  Journal of Chemical Theory and Computation · 2004 · https://doi.org/10.1021/ct049977a

• Oligoacenes: Theoretical Prediction of Open-Shell Singlet Diradical Ground States

  Journal of the American Chemical Society · 2004 · https://doi.org/10.1021/ja048919w

• Quantum Mechanical Predictions of the Stereoselectivities of Proline-Catalyzed Asymmetric Intermolecular Aldol Reactions

  Journal of the American Chemical Society · 2003 · https://doi.org/10.1021/ja028812d

• Binding Affinities of Host–Guest, Protein–Ligand, and Protein–Transition‐State Complexes

  Angewandte Chemie International Edition · 2003 · https://doi.org/10.1002/anie.200200565

• Density Functional Theory Prediction of the Relative Energies and Isotope Effects for the Concerted and Stepwise Mechanisms of the Diels−Alder Reaction of Butadiene and Ethylene

  Journal of the American Chemical Society · 1996 · https://doi.org/10.1021/ja9601494

• Pericyclic Reaction Transition States: Passions and Punctilios, 1935-1995

  Accounts of Chemical Research · 1995 · https://doi.org/10.1021/ar00050a004

• Transition Structures of Hydrocarbon Pericyclic Reactions

  Angewandte Chemie International Edition in English · 1992 · https://doi.org/10.1002/anie.199206821

• All-Carbon Molecules: Evidence for the Generation of Cyclo[18]carbon from a Stable Organic Precursor

  Science · 1989 · https://doi.org/10.1126/science.245.4922.1088

• A spin correction procedure for unrestricted Hartree-Fock and Møller-Plesset wavefunctions for singlet diradicals and polyradicals

  Chemical Physics Letters · 1988 · https://doi.org/10.1016/0009-2614(88)80378-6

• Force-field model for intramolecular radical additions

  The Journal of Organic Chemistry · 1987 · https://doi.org/10.1021/jo00382a001

• Orbital Interactions in Chemistry

  Organometallics · 1986 · https://doi.org/10.1021/om00139a602

• Stereoselective nitrile oxide cycloadditions to chiral allyl ethers and alcohols. The inside alkoxy effect

  Journal of the American Chemical Society · 1984 · https://doi.org/10.1021/ja00325a040

• Frontier molecular orbital theory of cycloaddition reactions

  Accounts of Chemical Research · 1975 · https://doi.org/10.1021/ar50095a001

• Frontier molecular orbitals of 1,3 dipoles and dipolarophiles

  Journal of the American Chemical Society · 1973 · https://doi.org/10.1021/ja00803a017

• Origin of reactivity, regioselectivity, and periselectivity in 1,3-dipolar cycloadditions

  Journal of the American Chemical Society · 1973 · https://doi.org/10.1021/ja00803a018

Current projects

No projects listed.