Publications: 2004

275.  Li, X.; Schlegel, H. B.; Ab Initio Classical Trajectory Calculations of Acetylene Dication Dissociation. J. Phys. Chem. A 2004, 108, 468-72.

276. Knox,J. E.; Hratchian, H. P.; Trease, N.; Struble, J.; Schlegel, H. B.; Holmes, H.; Using Stationary Points on Potential Energy Surfaces to Model Intermolecular Interactions and Retention in GC. Chromatographia 2004, 59, 329-34.

277.  Anand, S.; Zamari, M. M.; Menkir, G.; Levis, R. J.;Schlegel, H. B.; Fragmentation pathways in a series of CH₃COX molecules in the strong field regime. J. Phys. Chem. A 2004, 108, 3162-3165.

278.  Hratchian, H. P.; Schlegel, H. B.; Accurate Reaction Paths Using a Hessian Based Predictor-Corrector Integrator. J. Chem. Phys. 2004, 120, 9918-9924.

279.  Rega, N.; Iyengar, S. S.; Voth, G. A.; Schlegel, H. B.; Vreven, T.; Frisch, M. J.; Hybrid Ab Initio / Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-Centered Density Matrix Propagation (ADMP) Approach. J. Phys. Chem. B 2004, 108, 4210-4220.

280.  Markevitch, A. N; Romanov, D. A.; Smith, S. M.; Schlegel, H. B.; Ivanov, M. Y.; Levis, R. J.; Sequential Nonadiabatic Excitation of Large Molecules and Ions Driven by Strong Laser Fields. Phys. Rev. A. 2004, 69, 013401.

281. Hratchian, H. P.; Chowdhury, S. K.; Gutierrez-Garcia, V. M.; Amarasinghe, K. K. D.; Heeg, M. J.; Schlegel, H. B.; Montgomery, J.; A Combined Experimental and Computational Investigation of the Mechanism of Nickel-Catalyzed Three Component Addition Processes. Organomet. 2004, 23, 4636-4646; 5652.

282. Li, J.; Li, X.; Shaik, S.; Schlegel, H. B.; A Single Transition State Serves Two Mechanisms. Ab Initio Classical Trajectory Calculations of the Substitution – Electron Transfer Branching Ratio in CH₂O^.- + CH₃Cl. J. Phys. Chem. A 2004, 108, 8526-8532.

283. Birck, C.; Cha, J. Y.; Cross, J.; Schulze-Briese, C.; Meroueh, S. O.; Schlegel, H. B.; Mobashery, S.; Samama, Jean-Pierre The X-Ray Crystal Structure of the Acylated b-Lactam Sensor Domain of BlaR1 from Staphylococcus aureus and the Mechanism of Receptor Activation for Signal Transduction, J. Am. Chem. Soc. 2004, 126 13945-13947.

284. Anand, S.; Schlegel, H. B.; Dissociation of Acetone radical cation, CH₃COCH₃^{+ ∙} → CH₃CO⁺ + CH₃^∙: An ab-initio direct classical trajectory study. Phys. Chem. Chem. Phys. 2004, 6, 5166 - 5171.

285. Smith, S. M.; Markevitch, A. N.; Romanov, D. A.; Li, X.; Levis, R. J.; Schlegel, H. B.; Static and Dynamic Polarizabilities of Conjugated Molecules and Their Cations. J. Phys. Chem. A 2004, 108, 11063-11072.