Publications: 1994
162. Peng, C.; Schlegel, H. B.;Combining synchronous transit and quasi-newton methods for finding transition states. Israeli J. Chem. 1994, 33, 449-54.
163. Bach, R. D.; Schlegel, H. B.; Andrés, J. L.; Sosa, C.; A model for the free radical and electrophilic hydroxylation of bicyclo[2.1.0]pentane. J. Am. Chem. Soc. 1994, 116, 3475-82.
164. Schlegel, H. B.;
Some thoughts on reaction path following. Faraday Discussions 1994,
90, 1569-74.
165. Bach, R. D.; Su,
M.-D.; Schlegel, H. B.; Oxidation of amines and sulphides with hydrogen
peroxide and alkyl hydrogen peroxide.The nature of the oxygen transfer step. J.
Am. Chem. Soc. 1994, 116, 5379-91.
166. Darling, C. L.;
Schlegel, H. B.; Dipole moments, polarizabilities and infrared intensities calculated
with electric field dependent functions. J. Phys. Chem. 1994,
98, 5855-61.
167. Darling, C. L.;
Schlegel, H. B.; An ab initio study of the initial reactions in silane
combustion:SiH3 + O2® products.
J. Phys. Chem. 1994, 98, 8910-13.
168. Schlegel, H. B.;
Harris, S. J.; Thermochemistry of BHmCln calculated at
the G-2 level of theory. J. Phys. Chem. 1994, 98,
11178-80.
169. Chen, W.;
Schlegel, H. B.; Evaluation of S2 for post-SCF methods and spin
projection of UMPn energies. J. Chem. Phys. 1994, 101,
5957-68.
170. Bearpark, M. J.;
Robb, M. A.;Schlegel, H. B.; A direct method for the location of the
lowest energy point on a potential surface crossing. Chem. Phys. Lett. 1994,
223, 269-74.
171. Ayala, P. Y.;
Schlegel, H. B.; An ab initio molecular orbital study of SiH2 +F2® SiH2F2. Chem.
Phys. Lett. 1994, 225, 410-15.
172. Bach, R. D.; Andrés,
J. L.; Winter, J. E.; Schlegel, H. B.; Ball, J. C.; Holubka, J. W.; A model for
adhesion-producing interactions of zinc oxide surfaces with alcohols, amines
and alkenes. J. Adhesion Sci. Technol. 1994, 8, 249-259.
173. Chen, W.; Hase,
W. L.; Schlegel, H. B.; Ab initio classical trajectory study of H2CO ® H2 + CO dissociation. Chem.
Phys. Lett. 1994, 228, 436-442.