Publications: 2006

301. Anand, S.; Varnavski, O.; Marsden, J. A.; Haley, M. M.; Schlegel, H. B.; Goodson, T. Optical Excitations in Carbon Architectures Based on Dodecadehydrotribenzo [18] annulene, J. Phys. Chem. A 2006, 110, 1305-1318.

302. Lanznaster, M.; Hratchian, H. P.; Heeg, M. J.; Hryhorczuk, L. M.; McGarvey, B. R.; Schlegel, H. B.; Verani, C. N.;Structural and Electronic Behavior of Unprecedented Five-coordinate Iron(III) and Gallium(III) Complexes with a New Phenol-rich Electroactive Ligand. Inorg. Chem. 2006, 45, 955-957.

303. Li, J.; Shaik, S.; Schlegel, H. B.; A Single Transition State Serves Two Mechanisms. The Branching Ratio for CH₂O^•¯ + CH₃Cl on Improved Potential Energy Surfaces. J. Phys. Chem. A 2006^, 110, 2801-2806.

304. Li, J.; Wang, G. Peng; Schlegel, H. B.; A Computational Exploration of Some Transnitrosation and Thiolation Reactions Involving CH₃SNO, CH₃ONO and CH₃NHNO. Org. Biomol. Chem. 2006, 4, 1352-1364.

305. Knox, J. E.; Halls, M. D.;Hratchian, H. P.; Schlegel, H. B.; Chemical Failure Modes of AlQ3-based OLEDs: AlQ3 Hydrolysis. Phys. Chem. Chem. Phys. 2006, 8, 1371-1377.

306. Munk, B. H.; Schlegel, H. B.; Molecular Orbital Studies of Zinc Oxide Chemical Vapor Deposition: Gas Phase Radical Reactions. Chem. Mater. 2006, 18, 1878-1884.

307. Anand, S.; Schlegel, H. B.; Electronic Excitations in Anti-Aromatic dehydro[12]- and Aromatic dehydro[18] Annulenes: A Time-dependent density functional theory study. Mol. Phys. 2006, 104, 933-941.

308. Vreven, T.; Frisch, M. J.; Kudin, K. N.; Schlegel, H. B.; Morokuma, K.; Geometry Optimization with QM/MM Methods II: Explicit Quadratic Coupling. Mol. Phys. 2006, 104, 701-714.

309. Knox, J. E.; Halls, M. D.; Schlegel, H. B.; Guest Species / Discrete Carbon Nanotube Inner Phase Charge Transfer and External Ionization. J. Comput. Theor. Nanosci. 2006, 3, 398-404.

310. Schlegel, H. B.; Sonnenberg, J. L.; Empirical Valence Bond Models for Reactive Potential Energy Surfaces Using Distributed Gaussians. J. Chem. Theor. Comp. 2006, 2, 905-911.

311. Shakya, R.; Imbert, C.; Hratchian, H. P.; Lanznaster, M.; Heeg, M. J.; McGarvey, B. R.; Allard, M.; Schlegel, H. B.; Verani, C. N.; Structural, spectroscopic, and electrochemical behavior of trans-phenolato cobalt(III) complexes of asymmetric NN’O ligands as archetypes for metallomesogens. Dalton Trans., 2006, 2517–2525.

312. Kobrsi, I.; Zheng, W.; Knox, J. E.; Heeg, M. J.; Schlegel, H. B.; Winter, C. H.; Experimental and Theoretical Study of the Coordination of 1,2,4-Triazolato, Tetrazolato, and Pentazolato Ligands to the [K(18-crown-6)]⁺ Fragment. Inorg. Chem. 2006, 45, 8700-8710.