Publications: 2002

249 Hratchian, H.P.; Schlegel, H. B.; Following Reaction Pathways Using a Damped Classical Trajectory Algorithm.;J. Phys. Chem. A 2002, 106, 165-9.

250 Torrent, M.; Vreven, T.; Musaev, D. G.; Morokuma, K.; Farkas, O.; Schlegel, H. B.; Effects of the Protein Environment on the Structure and Energetics of Active Sites of Metalloenzymes. ONIOM Study of Methane Monooxygenase and Ribonucleotide Reductase. J. Am. Chem. Soc. 2002, 124, 192-193.

251 Farkas, .; Schlegel, H. B.; Methods for optimizing large molecules. II An Improved Algorithm for Geometry Optimization using Direct Inversion of the Iterative Subspace (GDIIS). Phys. Chem. Chem. Phys.2002, 4, 11-15.

252 Halls, M. D.; Schlegel, H. B.; Chemistry Inside Carbon Nanotubes: Enhancementof the Menshutkin SN2 Reaction. J. Phys. Chem. B 2002,106, 1921-25.

253 Seneviratne, D. S.; Uddin, M. J.; Swayambunathan, V.; Schlegel, H. B.; Endicott, J. F.; Characteristics and Properties of Metal-to-Ligand-Charge-TransferExcited States of 2,3-bis(2-Pyridyl)Pyrazine and 2,2'-Bipyridine Ruthenium Complexes. Perturbation Theory-Based Correlations with Electrochemistry and Thermal Kinetics, and Related Ab-Initio Calculations. Inorg. Chem. 2002, 41, 1502-17.

254 Gust, K. R.; Knox, J. E.; Heeg, M. J.; Schlegel, H. B.; Winter, C. H.; Synthesis, Structure, and Molecular Orbital Calculations of Chromium(III) and Iron(III) Complexes Containing h2-Pyrazolato Ligands. Angew. Chem., Int. Ed.  2002, 41, 1591-94.

255 Li, X.; Anand, S.; Millam, J. M.; Schlegel, H. B.; An ab initio direct classical trajectory study of s-tetrazine photodissociation. Phys. Chem. Chem. Phys.2002, 4, 2554 - 59.

256 Rigby, J. H.; Neale, N. A.; Schlegel, H. B.; Mechanistic Studies on Reactions of Bis(alkylthio)carbenes with Vinyl Isocyanates. Heterocycles 2002, 58, 105-113.

257 Gust, K. R.; Knox, J. E.; Heeg, M. J.; Schlegel, H. B.; Winter, C. H.; Synthesis, Structure, and Molecular Orbital Calculations of Vanadium(III) Pyrazolato Complexes. Understanding h2-Pyrazolato Ligand Coordination on d2 Metal Centers. Eur. J. Inorg. Chem. 2002, 2002, 2327-34.

258 Li, X.; Liu, L.; Schlegel, H. B.; On the Physical Origin of Blue-Shifted Hydrogen Bonds. J. Am. Chem. Soc. 2002, 124, 9639-47.

259 Schlegel, H. B.; Iyengar, S. S.; Li, X.; Millam, J. M.; Voth, G. A.; Scuseria, G. E.; Frisch, M. J.; Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. III. Comparison with Born-Oppenheimer Dynamics. J. Chem. Phys. 2002, 117, 8694-8704.

260 Anand, S.; Schlegel, H. B.; Unimolecular Dissociation of Formyl Fluoride and Formyl Chloride: An Ab Initio Direct Classical Trajectory Study. J. Phys. Chem. A 2002, 106, 11623-29.

261 Endicott, J. F.; Schlegel, H. B.; Uddin, M. J.; Seneviratne, D. S.; MLCT excited states and charge delocalization in some ruthenium-amine-polypyridyl complexes. Coord. Chem. Rev. 2002, 229, 95-106.

262. Endicott, J. F.; Uddin, M. J.; Schlegel, H. B.; Some Spectroscopic Aspects of Electron Transfer in Ruthenium(II) Polypyridyl Complexes.  Res. Chem. Intermed.2002,28, 761-777.

263.  Iyengar, S. S.; Schlegel, H. B.; Voth, G. A.; Millam, J. M.; Scuseria, G. E.; Frisch, M. J.; Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. IV. Formal Analysis of the Deviations from Born-Oppenheimer Dynamics. Israeli J. Chem. 2002, 42, 191-202.