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 Titans 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.; Vaniček, 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. Zhou, J.; Sonnenberg, J. L.; Schlegel, H. B.; Theoretical Studies of An^II₂(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).