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