Publications: 2001

229.   Halls, M. D.; Schlegel, H. B. Harmonic Frequency Scaling Factors for Hartree-Fock, S-VWN, B-LPY, B3-LYP, B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set. Theor. Chem. Acc. 2001, 105, 413-21.

230.   Kotra, L. P.; Cross, J. B.; Shimura, Y.; Fridman, R.; Schlegel, H. B.; Mobashery, S. Insight into the Complex and Dynamic Process of Activation of Matrix Metalloproteinases. J. Am. Chem. Soc. 2001, 123, 3108-13.

231.   Bakken, V.; Danovich, D.; Shaik, S.; Schlegel, H. B.; A Single Transition State Serves Two Mechanisms: An Ab Initio Classical Trajectory Study of the Electron Transfer and Substitution Mechanisms in Reactions of Ketyl Radical Anions with Alkyl Halides. J. Am. Chem. Soc. 2001, 123, 130-34.

232.   Li, X.; Schlegel, H. B. Photodissociation of glyoxal. Resolution of a paradox.J. Chem. Phys.2001, 114, 8-10.

233.   Kudin, K.; Scuseria, G. E.; Schlegel, H. B.; A RedundantInternal Coordinate Algorithm for Optimization of Periodic Systems.J. Chem. Phys. 2001, 114, 2919-23.

234.   Cross, J. B.; Smith, S. M.; Schlegel, H. B.; Molecular Orbital Studies of Titanium Nitride Chemical Vapor Deposition: Imido Dimer Formation and Elimination Reactions. Chem. Materials 2001, 13, 1095-100.

235.   Cross, J. B.; Schlegel, H. B.; Molecular Orbital Studies of Titanium Nitride Chemical Vapor Deposition: Gas Phase b-Elimination. Chem. Phys. Lett. 2001, 340, 343-47.

236.   Halls, M. D.; Schlegel, H. B.; DeWitt, M. J.; Drake, G. W. F.; Ab Initio Calculation of the a³S⁺_u Interaction Potential and Vibrational Levels of ⁷Li₂. Chem. Phys. Lett. 2001, 339, 427-32.

237.   Li, X.; Millam, J. M.; Schlegel, H. B. Glyoxal Photodissociation. An Ab Initio Direct Classical Trajectory Study of C₂H₂O₂® H₂ + 2 CO.J. Chem. Phys. 2001, 114, 8897-8904.

238.   Lü, J.-M.; Wang, K.; Wittbrodt, J. M.; Schlegel, H. B.; Wang, P. G.; Cheng, J.-O. NO Affinities of S-nitrosothiols: A Direct and Computational Investigation of RS-NO Bond Dissociation Energies. J. Am. Chem. Soc. 2001, 123, 2903-4.

239.   Halls, M. D.; Schlegel, H. B. Molecular Orbital Study of the First Excited State of the OLED Material Tris-(8-hydroxyquinoline)-aluminum(III).Chem. Materials 2001, 13, 2632-40.

240.   Yu, Z.; Wittbrodt, J. M.; Xia, A.; Heeg, M. J.; Schlegel, H. B.; Winter, C. H. Hydrogen and Dihydrogen Bonding as an Important Feature of the Reactivity of the Bridging Hydrogen in Pyrazolate-Bridged Dialuminum Complexes. Organometallics. 2001, 20, 4301-3

241.   Bach, R. D.; Baboul, A. G.; Schlegel, H. B.; Inversion Versus Retention of Configuration for Nucleophilic Substitution at Vinylic Carbon. J. Am. Chem. Soc. 2001, 123, 5787-93.

242.   Schlegel, H. B.; Millam, J. M.; Iyengar, S. S.; Voth, G. A.; Daniels, A. D.; Scuseria, G. E.; Frisch, M. J.; Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. J. Chem. Phys.2001, 114, 9758-63.

243.   Chen, X.; Wen, Z.; Xian, M.; Wang, K.; Ramachandran, N.; Tang, X.; Schlegel, H. B.; Mutus, B.; Wang, P. G. Fluorophore-labeled S-Nitrosothiols J. Org. Chem. 2001, 66, 6064-74.

244.   Halls, M. D.; Tripp, C. P.; Schlegel, H. B.; Structure and Infrared (IR) Assignments for the OLED Material N,N'-diphenyl-N,N'-bis(1-naphthyl)-1,1'-biphenyl-4,4"-diamine (NPB). Phys. Chem. Chem. Phys. 2001, 3, 2131-36.

245.   Yélamos, C.; Gust, K. R.; Baboul, A. G.; Heeg, M. J.; Schlegel, H. B.; Winter, C. H. Early Transition Metal Complexes Containing 1,2,4-Triazolato and Tetraazolato Ligands: Synthesis, Structure and Molecular Orbital Studies. Inorg. Chem. 2001, 40, 6451-62.

246.   Li, X.; Schlegel, H. B. Glyoxal Photodissociation. II. An Ab Initio Direct Classical Trajectory Study of C₂H₂O₂® CO + H₂CO.J. Chem. Phys. 2001, 115, 6907-12.

247.   Iyengar, S. S.; Schlegel, H. B.; Millam, J. M.; Voth, G. A.; Scuseria, G. E.; Frisch, M. J.; Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. II. Generalizations Based on Mass-Weighting, Idempotency, Energy Conservation, and Choice of Initial Conditions.J. Chem. Phys. 2001, 115, 10291-302.

248.   Njus, D.; Wigle, M.; Kelley, P. M.; Kipp, B. H.; Schlegel, H. B. Mechanism of Ascorbic Acid Oxidation by Cytochrome b₅₆₁.Biochemistry 2001, 40, 11905-11.