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Records 161 to 180 of 378

Authors Title Journal Year

Vol.

 Issue

Pages
Nickolaisen S. L.;Roehl, C. M.;Blakeley, L. K.;Friedl, R. R.;Francisco, J. S.;Liu, R. F.;Sander, S. P. Temperature dependence of the HO2+ClOreaction. 1. Reaction kinetics by pulsed photolysis-ultraviolet absorption and ab initio studies of the potential surface J. Phys. Chem. A 2000 104 - 308-319
Li Y. M.;Francisco, J. S. High level ab initio studies on the excited states of HOCO radical J. Chem. Phys. 2000 113 - 7963-7970
Li Y. M.;Francisco, J. S. High level ab initio molecular orbital theory study of the structure, vibrational spectrum, stability, and low-lying excited states of HOONO J. Chem. Phys. 2000 113 - 7976-7981
Li Y. M.;Francisco, J. S. CASSCF and MRCI studies on the electronic excited states of CHBrO, CClBrO, and CBr2O J. Chem. Phys. 2000 113 - 1807-1812
Li Y. M.;Francisco, J. S. Ab initio studies on the low-lying excited states of ClO3 and BrO3 J. Chem. Phys. 2000 112 - 8866-8870
Francisco J. S. A remarkable, stable radical-molecule complex: HO2 center dot CF3C(O)OH Angew. Chem.-Int. Edit. 2000 39 - 4570-+
Francisco J. S. Determination of the CC bond dissociation energy in C3N radical Chem. Phys. Lett. 2000 324 - 307-310
Francisco J. S. Coupled cluster and second-order Moller-Plesset perturbation studies of the mechanism of the gas-phase atom-radical reaction of atomic hydrogen with CF2 radical J. Phys. Chem. A 2000 104 - 1499-1504
Dixon D. A.;Peterson, K. A.;Francisco, J. S. The molecular structures and energetics of Cl2CO, ClCO, Br2CO, and BrCO J. Phys. Chem. A 2000 104 - 6227-6232
McGivern W. S.;Derecskei-Kovacs, A.;North, S. W.;Francisco, J. S. Computationally efficient methodology to calculate C-H and C-X (X = F, Cl, and Br) bond dissociation energies in haloalkanes J. Phys. Chem. A 2000 104 - 436-442
Flowers B. A.;Francisco, J. S. A coupled-cluster study of the molecular structure, vibrational frequencies, and energetics of COBr+ and BrCO+ cations J. Chem. Phys. 1999 111 - 3464-3467
Francisco J. S. A coupled-cluster study of the mechanism for the CHF+H reaction J. Chem. Phys. 1999 111 - 3457-3463
Francisco J. S. On the competition between hydrogen abstraction versus C-O bond fission in initiating dimethyl ether combustion Combust. Flame 1999 118 - 312-316
Francisco J. S. An ab initio study of the structures and energetics of CH3OCl and CH3ClO Int. J. Quantum Chem. 1999 73 - 29-35
Francisco J. S. Coupled cluster study of the structure and vibrational spectrum of HC(O)O+ Mol. Phys. 1999 96 - 877-880
Li Y. M.;Francisco, J. S. A CASSCF-MRCI study on the low-lying excited states of CH3OCl J. Chem. Phys. 1999 111 - 8384-8388
Li Y. M.;Francisco, J. S. State-averaged CASSCF and MRCI studies on the ground and low-lying singlet excited states of methylacetylene Spectroc. Acta Pt. A-Molec. Biomolec. Spectr. 1999 55 - 477-485
Li Y. M.;Francisco, J. S. A CASSCF-MRCI study of the electronic excited states of FClO and FOCl J. Chem. Phys. 1999 110 - 2404-2409
Miller C. E.;Lynton, J. I.;Keevil, D. M.;Francisco, J. S. Dissociation pathways of peroxyacetyl nitrate (PAN) J. Phys. Chem. A 1999 103 - 11451-11459
Liu R. F.;Francisco, J. S. On the mechanism for the reaction of fluoroformyl radicals radicals with NO: a theoretical study Chem. Phys. Lett. 1999 303 - 664-670