Publications: 1991

126. Schlegel, H. B.; McDouall, J. J. W.; Do you have SCF Stability and convergence problems?. in "Computational Advances in Organic Chemistry, Ögretir, C.; Csizmadia, I. G.; eds., (Kluwer Academic, the Netherlands), NATO-ASI series C 330, 1991, pg 167-185.

127. Bach, R. D.; McDouall, J. J. W.; Owensby, A. L.; Schlegel, H. B.; Holubka, J. W.; Ball, J. C.; Structure and dynamics of dicyandiamide.A theoretical study. J. Phys. Org. Chem. 1991, 4, 125-134.

128. Schlegel, H. B.; Frisch, M. J..; Computational Bottlenecks in Molecular Orbital Calculations. in "Theoretical and Computational Models for Organic Chemistry ", Formosinho, J. S.; Csizmadia, I. G..; Arnaut, L. G.; eds., (Kluwer Academic, the Netherlands), NATO-ASI series C 339, 1991, pg 5-33.

129. Manzanares, C. E.; Walla, D.; Seburg, R.; Wedlock, M. R.; Gonzalez, C.; Schlegel, H. B.; Overtone spectra of C-H bonds and vibrational ab initio study of methoxy boranes. J. Chem. Phys.1991, 95, 3031-3039.

130. Ignacio, E. W.; Schlegel, H. B.;On the additivity of basis set effects in some simple fluorine containing systems. J. Comput. Chem., 1991, 12, 751-760.

131. Bach, R. D.; Owensby, A. L.; Gonzalez, C.; Schlegel, H. B.; McDouall, J. J. W.; Nature of the transition structure for oxygen atom transfer from a hydroperoxide. Theoretical comparison between water oxide and ammonia oxide. J. Am. Chem. Soc. 1991, 113, 6001-6011.

132. Bach, R. D.; Owensby, A. L.; Gonzalez, C.; Schlegel, H. B.; Transition structure for epoxidation of alkenes with peroxy acids. A theoretical study. J. Am. Chem. Soc., 1991, 113, 2338-2339.

133. Bach, R. D.; Owensby, A. L.; Andrés, J. L.; Schlegel, H. B.; Relative oxygen donor potential of dioxirane and carbonyl oxide. A theoretical study. J. Am. Chem. Soc. 1991, 113, 7031-7033.

134. Gonzalez, C.; Theisen, J.; Zhu, L.; Schlegel, H. B.; Hase, W. L.; Kinetics of the reaction between HO and HO₂ on the singlet potential energy surface. J. Phys. Chem.1991, 95, 6784-6792.

135. Gonzalez, C.; Schlegel, H. B.; Improved algorithms for reaction path following: Higher order implicit algorithms. J. Chem. Phys.1991,95, 5853-5860.