Found 332 results
Elementary Reaction Mechanism for Benzene Oxidation in Supercritical Water. Journal of Physical Chemistry A. 104:10576-86.. 2000.
Formation of Polycyclic Aromatic Hydrocarbons and their Radicals in a Nearly Sooting Premixed Benzene Flame. Proceedings of the Combustion Institute. :2609-18.. 2000.
A priori Falloff Analysis for OH + NO2. International Journal of Chemical Kinetics. 32:245-262.. 2000.
Hydrogen Abstraction Rates via Density Functional Theory. Chemical Physics Letters. 312:262.. 1999.
Learnings from Exchange-Correlation Potentials. Chemical Physics Letters. 290:465.. 1998.
Exchange-Correlation Functionals from Ab Initio Electron Densities. Chemical Physics Letters. 273:183.. 1997.
Rate-Based Construction of Kinetic Models for Complex Systems. Journal of Physical Chemistry A. 101:3731-40.. 1997.
Electronic Structures and Geometries of C60 Anions via Density Functional Calculations. Journal of Physical Chemistry. 100:14892-8.. 1996.
Dramatic Solvent Effects on the Absolute Rate Constants for Abstraction of the Hydroxylic Hydrogen Atom from tert-Butyl Hydroperoxide and Phenol by the Cumyloxyl Radical. The Role of Hydrogen Bonding. Journal of the American Chemical Society. 117:2929-30.. 1995.
Predictive Chemical Kinetics: Density-Functional and Hartree-Fock Calculations on Free Radical Reaction Transition States. International Journal of Quantum Chemistry. 52:837-847.. 1994.
Stimulated Emission Pumping as a Probe of the OH (X 2?) + Ar Intermolecular Potential Energy Surface Molecular Dynamics & Spectroscopy by Stimulated Emission Pumping.. 1994.
A Study of the Ground Electronic State of the Isomers of CHNO. Molecular Physics. 78:319-343.. 1993.
A Perturbation Theory Guide to Open- Shell Complexes: OH-Ar (X2?) Journal of Chemical Physics. 96:2573.. 1992.
Unimolecular Reaction Rates and Transition States. Annual Review of Physical Chemistry. 43:591-626.. 1992.
Anharmonic vibrational properties of CH2F2: A comparison of theory & experiment. Journal of Chemical Physics. 95:8323.. 1991.
Bond-Breaking without Barriers II: Vibrationally Excited Products. Journal of Chemical Physics. 94:1961.. 1991.
SPECTRO - a program for derivation of spectroscopic constants from provided quartic force fields and cubic dipole fields. Advances in Molecular Vibrations and Collision Dynamics. :169-185.. 1991.
Theoretical Assignment of the Visible Spectrum of Singlet Methylene. Journal of Chemical Physics. 94:118.. 1991.
Vibration- Rotation Coordinates and Kinetic Energy Operators for Polyatomic Molecules. Molecular Physics. 73:1183-1208.. 1991.
Ab Initio Prediction of Fundamental, Overtone, and Combination Band Infrared Intensities. Chemical Physics Letters. 169:127.. 1990.
Anharmonic Corrections to Vibrational Transition Intensities. Journal of Physical Chemistry. 94:5608.. 1990.
The High Resolution Spectroscopy of Dissociating Molecules. Philosophical Transactions of the Royal Society of London A. 332:297.. 1990.
The Prediction of Spectroscopic Properties from Quartic Correlated Force Fields: HCCF, HFCO, and SiH3+. Journal of Chemical Physics. 93:4965.. 1990.