Kelli S. Khuong

A Standard Set of Pericyclic Reactions of Hydrocarbons for the Benchmarking of Computational Methods:  The Performance of ab Initio, Density Functional, CASSCF, CASPT2, and CBS-QB3 Methods for the Prediction of Activation Barriers, Reaction Energetics, and Transition State Geometries

V. Güner, Kelli S. Khuong, Andrew G. Leach et al. · The Journal of Physical Chemistry A · 2003 · 359 citations

Chemical Kinetics, Engineering, Computational Chemistry +16

The Mechanism of the Self-Initiated Thermal Polymerization of Styrene. Theoretical Solution of a Classic Problem

Kelli S. Khuong, Walter H. Jones, William A. Pryor et al. · Journal of the American Chemical Society · 2005 · 212 citations

Engineering, Mechanical Engineering, Molecular Biology +22

Intramolecular Cycloadditions of Cyclobutadiene with Dienes:  Experimental and Computational Studies of the Competing (2 + 2) and (4 + 2) Modes of Reaction

John Limanto, Kelli S. Khuong, K. N. Houk et al. · Journal of the American Chemical Society · 2003 · 59 citations

Four-atom Tether, Engineering, Biochemistry +12

The Performance of the Handy/Cohen Functionals, OLYP and O3LYP, for the Computation of Hydrocarbon Pericyclic Reaction Activation Barriers

V. Güner, Kelli S. Khuong, K. N. Houk et al. · The Journal of Physical Chemistry A · 2004 · 56 citations

Chemical Engineering, Engineering, Reaction Energies +15

Intramolecular Cycloadditions of Cyclobutadiene with Olefins

John Limanto, John A. Tallarico, James R. Porter et al. · Journal of the American Chemical Society · 2002 · 52 citations

Engineering, Conformational Restriction, Biochemistry +11