Publications: 2010

 

331.  Smith, S. M.;  Dmitri A. Romanov, D. A.;  George Heck, G.; Schlegel, H. B.; Levis, R. J.; Observing the Transition from Stark-Shifted, Strong-Field Resonance to Nonadiabatic Excitation. J. Phys. Chem. A 2010, 114, 5645-5651 (10.1021/jp907372k).

332.  Tao, P.; Fisher, J. F.; Shi, Q.; Mobashery, S.; Schlegel, H. B.; Matrix Metalloproteinases 2 (MMP2) Inhibition: DFT and QM/MM Studies of the Deprotonation Initialized Ring Opening Reaction of the Sulfoxide Analogue of SB-3CT. J. Phys. Chem. B. 2010, 114, 1030-1037 (10.1021/jp909327y).

333.  Singh, P. C.; Shen, L.; Zhou, J.; Schlegel, H. B.; Suits, A. G.; Photodissociation dynamics of methylamine cation and its relevance to Titan’s Ionosphere, Astrophys. J. 2010, 710, 112-116 (10.1088/0004-637X/710/1/112).

334.  Smith, S. M.;  Dmitri A. Romanov, D. A.; Stolow, A.; Li, X.; Sonk, J. A.; Schlegel, H. B.; Levis, R. J.; Numerical Attosecond Electron Dynamics of Carbon Dioxide in the Strong-Field Regime. J. Phys. Chem. A 2010, 114, 2576–2587 (10.1021/jp904549d).

335.  Tao, P.; Schlegel, H. B.; A Toolkit to Assist ONIOM Calculations. J. Comput. Chem. 2010, 31, 2363-2369 (10.1002/jcc.21524).

336.  Wong, K. F.; Paesani, F.; Sonnenberg, J. L.; Yamamoto, T.; Vaníček, J.; Zhang, W.; Schlegel, H. B.; Case, D. A.; Cheatham, T. E; Miller, W. H.; Voth, G. A.; Proton Transfer Studied Using a Reactive Potential Energy Surface Combined with Quantum Path Integrals. J. Chem. Theory Comput. 2010, 6, 2566-2580 (10.1021/ct900579k).

337.  Zhou, J.; Schlegel, H. B.; Ab initio molecular dynamics study of the reaction between Th+ and H2O. J. Phys. Chem. A 2010,114, 8613–8617 (10.1021/jp912098w)

338.  Allard, M. M.; Odongo, O. S.; Lee, M. M.;  Chen, Y.-J.; Endicott, J. F.; Schlegel, H. B.; Effects of Electronic Mixing in Ruthenium(II) Complexes with Two Equivalent Acceptor Ligands.  Spectroscopic, Electrochemical and Computational Studies. Inorg. Chem. 2010, 49, 6840–6852 (10.1021/ic100202h)

339.  Abouelatta, A. I.; Sonk, J. L.; Hammoud, M. M.; Zurcher, D. M.; McKamie, J. J.; Schlegel, H. B.; Kodanko, J. J.; Synthesis, Characteriztion and Theoretical tudies of the Metal Comlexes Derived from the Chiral Tripyridyldiamine Ligand Bn-CDPy3. Inorg. Chem. 2010, 49, 5202-5211.  (10.1021/ic100322p)

340.  Sonnenberg, J. L.; Zhou, J.; Schlegel, H. B.; Theoretical Studies of AnII2(C8H8)2 (An = Th, Pa, U, and Np) Complexes: The Search for Double-stuffed Actinide Metallocenes. Inorg. Chem. 2010, 49, 6545–6551 (10.1021/ic100427t)

341.  Psciuk, B. T.; Tao, P.; Schlegel, H. B.; Ab initio classical trajectory study of the fragmentation of C3H4 dications on the singlet and triplet surfaces J. Phys. Chem. A 2010, 114, 7653–7660 (10.1021/jp102238g)

342.  Zhou, J.; Tao, P.; Fisher, J. F.; Shi, Q.; Mobashery, S.; Schlegel, H. B.; QM/MM Studies of the Matrix Metalloproteinase 2 (MMP2) Inhibition Mechanism of (S)‑SB-3CT and its Oxirane Analogue. J. Chem. Theory Comput. 2010, 6, 3580-3587 (10.1021/ct100382k).

343.  Odongo, O. S.; Allard, M. M.; Schlegel, H. B.; Endicott, J. F.; Observations on the Low Energy Limits for MLCT Excited State Energies of Ru(II)-polypyridyl Complexes. Inorg. Chem. 2010, 49, 9095-9097 (10.1021/ic1008329).

344.  Tao, P.; Schlegel, H. B.; Gatti, D. L.; Common basis for the mechanism of metallo and non-metallo KDO8P synthases. J. Inorg. Biochem. 2010 104, 1267-1275 (10.1016/j.jinorgbio.2010.08.008).

345.  Hratchian, H. P.; Frisch, M. J.; Schlegel, H. B.; Steepest Descent Reaction Path Integration Using a First-Order Predictor-Corrector Method, J. Chem. Phys. 2010, 133, 224101 (10.1063/1.3514202).