Publications: 2000

220.   Daniels, A. D.; Scuseria, G. E.; Farkas, O.; Schlegel, H. B.; Geometry optimization of kringle 1 of plasminogen using the PM3 semiempirical method. Int. J. Quantum. Chem. 2000, 77, 82-89.

221.   Schlegel, H. B.; Perspective on "Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory" by P. Pulay [Mol. Phys. 17, 197-204 (1969)].Theor. Chem. Acc. 2000, 103, 294-96.

222.   McGill, A. D.; Zhang, W.; Wittbrodt, J. M.; Wang, J.; Schlegel, H. B.; Wang, P. G. Para-substituted N-nitroso-N-oxybenzenamines ammonium salts: A new class of redox-sensitive nitric oxide releasing compounds. Bioorg. Med. Chem. 2000, 8, 405-12.

223.   Sanchez-Galvez, A.; Hunt, P.; Robb, M.A.; Olivucci, M.; Vreven, T.; Schlegel, H.B.Ultrafast radiationless deactivation of organic dyes: Evidence for a two-state two-mode pathway in polymethine cyaninesJ. Am. Chem. Soc. 2000, 122, 2911-24.

224.   Sawilowsky, E. F.; Meroueh, O.; Schlegel, H. B.; Hase, W. L.; Structures, Energies, and Electrostatics for Methane Complexed with Alumina Clusters.J. Phys. Chem. A 2000, 104, 4920-27.

225.   Cross, J. B.; Schlegel, H. B.; Molecular Orbital Studies of Titanium Nitride Chemical Vapor Deposition: Gas Phase Complex Formation, Ligand Exchange and Elimination Reactions. Chem. Materials 2000, 12, 2466-74.

226.   Yu, Z.; Wittbrodt, J. M.; Heeg, M. J.; Schlegel, H. B.; Winter, C. H. Unusually Stable Pyrazolate-Bridged Dialuminum Complexes Containing Bridging Methyl Groups. J. Am. Chem. Soc. 2000, 122, 9338-39.

227.   Halls, M. D.; Schlegel, H. B.; Aroca, R.; Surface-Enhanced Vibrational Spectroscopy. Interpretation of the SERS Spectra of a Chemisorbed Adsorbate on Silver Islands. J. Phys. Chem. A 2000, 104, 9500-05.

228.   Li, X.; Millam, J. M.; Schlegel, H. B. Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H₂CO ® H₂ + CO. Direct classical trajectory calculations by MP2 and density functional theory.J. Chem. Phys. 2000, 113, 10062-67.