Publications: 1997

191.  Wittbrodt, J. M.; Schlegel, H. B.; An ab initio study of the thermal decomposition of dichlorosilane. Chem. Phys. Lett. 1997, 265, 527-31; 269, 391.

192.  Wittbrodt, J. M.; Schlegel, H. B.; Estimating stretching force constants for geometry optimization. TheoChem.1997, 398, 55-61.

193.  Guzei, I. A.; Baboul, A. G.; Yap, G. P. A.; Rheingold, A. L.; Schlegel, H. B.; Winter, C. H.; Surprising titanium complexes bearing h²-pyrazolato ligands: Synthesis, structure and molecular orbital studies. J. Am. Chem. Soc. 1997, 119, 3387-3388.

194.   Ayala, P. Y.; Schlegel, H. B.; A combined method for determining reaction paths, minima and transition state geometries. J. Chem. Phys. 1997, 107, 375-384.

195.   Bach, R. D.; Glukhovtsev, M. N.; Gonzalez, C.; Marquez, M.; Estévez, C. M.; Baboul, A. G.; Schlegel, H. B.; Nature of the Transition Structure for Alkene Epoxidation by Peroxyformic Acid, Dioxirane, and Dimethyldioxirane:A Comparison of B3LYP Density Functional Theory With Higher Computational Levels. J. Phys. Chem. A 1997, 101, 6092-100.

196.   Vreven, T.; Bernardi, F.; Garavelli, M.; Olivucci, M.; Robb, M. A.; Schlegel, H. B.; Ab Initio Photoisomerization Dynamics of a Simple Retinal Chromophore Model. J. Am. Chem. Soc. 1997, 119, 12687-8.

197.   Baboul, A. G.; Schlegel, H. B.; Improved Method for Calculating Projected Frequencies along a Reaction Path. J. Chem. Phys. 1997, 107, 9413-17.

198.   Shaik, S.; Danovich, D.; Sastry, G. N.; Ayala, P. Y.; Schlegel, H. B.; Dissociative Electron Transfer, Substitution and Borderline Mechanisms in Reactions of Ketyl Radical Anions. Differences and Difficulties in Their Reaction Paths. J. Am. Chem. Soc. 1997, 119, 9237-45.