Publications 1998

Publications: 1998

199. Baboul, A. G.; Schlegel, H. B.; Glukhovtsev, M. N.; Bach, R. D.; Computational Study on the Nature of the Transition Structure for Oxygen Transfer from Dioxirane and Carbonyloxide.J. Comput. Chem. 1998, 19, 1353-69.

200. Ayala, P. Y.; Schlegel, H. B.; Identification and Treatment of Internal Rotation in Normal Mode Vibrational Analysis. J. Chem. Phys.1998, 108, 2314-25.

201. Schlegel, H. B.; Geometry Optimization, in Encyclopedia of Computational Chemistry, Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer III, H. F.; Schreiner, P. R. (eds.); Wiley, Chichester, 1998, 1136-42.

202. Schlegel, H. B.; Reaction Paths, in Encyclopedia of Computational Chemistry, Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer III, H. F.; Schreiner, P. R. (eds.); Wiley, Chichester, 1998, 2432-37.

203. Schlegel, H. B.; Spin Contamination, in Encyclopedia of Computational Chemistry, Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer III, H. F.; Schreiner, P. R. (eds.); Wiley, Chichester, 1998, 2665-71.

204. Ayala, P. Y.; Schlegel, H. B.; A non-orthogonal CI treatment ofsymmetry breaking in sigma formyloxyl radical. J. Chem. Phys. 1998,108, 7560-67.

205. Martinez, F. N.; Schlegel, H. B.; Newcomb, M.; Ab Initio Molecular Orbital Calculations of Electronic Effects on the Kinetics of Cyclopropylcarbinyl Radical Ring Openings.J. Org. Chem. 1998,63, 3618-23.

206. Baboul, A. G.; Schlegel, H. B.; Structures and Energetics of Some Potential Intermediates in Titanium Nitride Chemical Vapor Deposition: TiCl_m(NH₂)_n, TiCl_m(NH₂)_nNH, and TiCl_m(NH₂)_nN. An Ab Initio Molecular Orbital Study.J. Phys. Chem. B 1998, 102, 5152-57.

207. Bolton, K.; Hase, W. L.; Schlegel, H. B.; Song, K.; A Direct Dynamics Study of the F + C₂H₄® C₂H₃F + H Product Energy Distributions.Chem. Phys. Lett. 1998, 288, 621-27.

208. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowki, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; L Andres, J.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A.; GAUSSIAN 98, Gaussian, Inc., Pittsburgh, PA, 1998.

209. Wittbrodt, J. M.; Hase, W. L.; Schlegel, H. B.; An ab initio study of the interaction of water with cluster models of the aluminum terminated (0001) a-aluminum oxide surface. J. Phys. Chem. B1998, 102, 6539-48.

210. Farkas, Ö.; Schlegel, H. B.; Methods for optimizing large molecules. I An O(N²) algorithm for solving systems of linear equations for coordinate transformations in quantum chemical geometry optimization. J. Chem. Phys. 1998, 109, 7100-4.

211. Halls, M. D.; Schlegel, H. B.; Comparison of the performance of local, gradient-corrected and hybrid density functional models in predicting infrared intensities. J. Chem. Phys. 1998, 109, 10587-93.