Publications: 2005

286. Yu, Z.; Knox, J. E.; Korolev, A. V.; Heeg, M. J.; Schlegel, H. B.;Winter, C. H.;Synthesis, Characterization, and Hydrolysis Products of (h²-tBu₂pz)AlH(m:h¹,h¹-tBu₂pz)₂AlH₂. Structural Characterization of a Complex Containing h¹-, h²-, and m:h¹,h¹-Pyrazolato Ligands and a Complex Containing a Terminal Hydroxo Ligand. Eur. J. Inorg. Chem. 2005, 330-337.

287. Li, X.; Smith, S. M.; Alexei N. Markevitch, A. N.; Romanov, D. A.; Robert J. Levis, R. J.; Schlegel, H. B.; A time-dependent Hartree-Fock approach for studying the electronic optical response of molecules in intense fields. Phys. Chem. Chem. Phys. 2005, 7, 233-239.

288. Hratchian, H. P.; Schlegel, H. B.; Using Hessian Updating to Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method. J. Chem. Theor. Comp. 2005, 1, 61-69.

289. Hratchian, H. P.; Schlegel, H. B.; Finding Minima, Transition States, and Following Reaction Pathways on Ab Initio Potential Energy Surfaces, in Theory and Applications of Computational Chemistry: The First 40 Years, Dykstra, C.E.; Kim, K. S.; Frenking, G.; Scuseria, G. E. (eds.), Elsevier, 2005, pg 195 - 259.

290. Cross, J. B.; Mobashery, S.; Schlegel, H. B.; Computational Investigation of a Metal-Promoted S_N2 Reaction in the Active Site of the Zinc-Dependent Protease Carboxypeptidase A and Its Implication for the Catalytic Mechanism of the Enzyme. J. Phys. Chem. B 2005, 109, 4761-4769.

291. Li, J.; Cross, J. B.; Vreven, T.; Meroueh, S. O.; Mobashery, S.; Schlegel, H. B.; A Theoretical Study of Lysine Carboxylation in Proteins: OXA-10 b Lactamase. Proteins 2005, 61, 246-257.

292. Smith, S. M.; Li, X.; Alexei N. Markevitch, A. N.; Romanov, D. A.; Robert J. Levis, R. J.; Schlegel, H. B.; Numerical Simulation of Nonadiabatic Electron Excitation in the Strong Field Regime: Linear Polyenes. J. Phys. Chem. A 2005; 109; 5176-5185.

293. Kobrsi, I.; Knox, J. E.; Heeg, M. J.; Schlegel, H. B.; Winter, C. H.; Weak Carbon-Hydrogen-Nitrogen Interactions Affect the Heterocyclic Ligand Bonding Modes in Barium Complexes Containing h²-Tetrazolato and h²-Pentazolato Ligands. Inorg. Chem. 2005, 44, 4894-4896.

294. Iyengar, S. S.; Schlegel, H. B.; Scuseria, G. E.; Millam, J. M.; Frisch, M. J.; Comment on “Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born-Oppenheimer trajectories” [J. Chem. Phys. 121, 11542 (2004)]. J. Chem. Phys. 2005, 123, 027101 (2 pgs).

295. Li, X.; Tully, J. C.; Schlegel, H. B.; Frisch, M. J.; Ab Initio Ehrenfest Dynamics. J. Chem. Phys. 2005, 123, 084106 (7 pgs).

296. Hratchian, H. P.; Sonnenberg, J. L.; Hay, P. J.; Martin, R. L.; Bursten, B. E.; Schlegel, H. B.; Theoretical Investigation of Uranyl Dihydroxide: Oxo Ligand Exchange, Water Catalysis, and Vibrational Spectra. J. Phys. Chem. A 2005, 109, 8579-8586.

297. Meroueh, S. O.; Fisher, J. F.; Schlegel, H. B.; Mobashery, S.; Ab initio QM/MM Study of Class A b-Lactamase Acylation: Dual Participation of Glu166 and Lys73 in a Concerted Base Promotion of Ser 70. J. Am. Chem. Soc. 2005, 127, 15397-15407.

298. Imbert, C.; Hratchian, H. P.; Lanznaster, M.; Heeg, M. J.; Hryhorczuk, L. M.; McGarvey, B. R.; Schlegel, H. B.; Verani, C. N.; Influence of Ligand Rigidity and Ring Substitution on the Structural and Electronic Behavior of Trivalent Iron and Gallium Complexes with Asymmetric Tridentate Ligands. Inorg. Chem. 2005, 44, 7414-7422.

299. Smith, S. M.; Li, X.; Alexei N. Markevitch, A. N.; Romanov, D. A.; Robert J. Levis, R. J.; Schlegel, H. B.; Numerical Simulation of Nonadiabatic Electron Excitation in the Strong Field Regime: 2. Linear Polyene Cations. J. Phys. Chem. A 2005, 109, 10527-10534.

300. Anand, S.; Schlegel, H. B.; Dissociation of Benzene dication [C₆H₆]²⁺: Exploring the potential energy surface. J. Phys. Chem. A 2005, 109, 11551-11559.