Publications: 2007


313.  Psciuk, B. T.; Benderskii, V. A.; Schlegel, H. B.; Protonated Acetylene Revisited. Theor. Chem. Acc. 2007, 118, 75-80.

314.  Munk, B. H.; Burrows, C. J.; Schlegel, H. B.; An Exploration of Mechanisms for the Transformation of 8-Hydroxy Guanine Radical to FAPyG by Density Functional Theory. Chem. Res. Toxicol. 2007, 20, 432-444.

315.  Chaka, G.; Sonnenberg, J. L.; Schlegel, H. B.; Heeg, M. J.; Jaeger, G.; Nelson, T. J.; Ochrymowycz, L. A.; Rorabacher, D. B.; A Definitive Example of a Geometric “Entatic State” Effect: Electron-Transfer Kinetics for a Copper(II/I) Complex Involving a Quinquedentate Macrocyclic Trithiaether-Bipyridine Ligand. J. Am. Chem. Soc. 2007, 129, 5217-5227.

316.  Aduri, R.; Psciuk, B. T.; Saro, P.; Taniga, H.; Schlegel, H. B.; SantaLucia, J., Jr.; AMBER Force Field Parameters for the Naturally Occurring Modified Nucleosides in RNA, J. Chem. Theory Comput. 2007, 3, 1464-1475.

317.  Smith, S. M.; Li, X.; Markevitch, A. N.; Romanov, D. A.; Levis, R. J.; Schlegel, H. B.; Numerical Simulation of Nonadiabatic Electron Excitation in the Strong Field Regime: 3. Polyacene Neutrals and Cations.  J. Phys. Chem. A 2007, 111, 6920-6932.

318.  Schlegel, H. B.; Smith, S. M.; Li, X.; Electronic Optical Response of Molecules in Intense Fields: Comparison of TD-HF, TD-CIS and TD-CIS(D) Approaches.  J. Chem. Phys. 2007, 126, 244110 (13 pgs).

319.  Sonnenberg, J. L.; Schlegel, H. B.; Empirical Valence Bond Models for Reactive Potential Energy Surfaces II: Intramolecular Proton Transfer in Pyridone and the Claisen Reaction of Allyl Vinyl Ether. Mol. Phys. 2007, 105, 2719-2729.