Dr. Dixon's Publication List: 2001-2004

Choose another time period: 2005-present | 1995-2000 | 1991-1994 | 1986-1990 | 1972-1985

305. "Catalysis Research of Relevance to Carbon Management: Progress, Challenges, and Opportunities." Arakawa, H.; Aresta, M.; Armor, J. N.; Barteau, M. A.; Beckman, E. J.; Bell, A. T.; Bercaw, J. E.; Creutz, C.; Dinjus, E.; Dixon, D. A.; Domen, K.; DuBois, D. L.; Eckert, J.; Fujita, E.; Gibson, D. H.; Goddard, W. A.; Goodman, D. W.; Keller, J.; Kubas, G. J.; Kung, H. H.; Lyons, J. E.; Manzer, L. E.; Marks, T. J.; Morokuma, K.; Nicholas, K. M.; Periana, R.; Que, L.; Rostrup-Nielson, J.; Sachtler, W. M. H.; Schmidt, L. D.; Sen, A.; Somorjai, G. A.; Stair, P. C.; Stults, B. R.; Tumas, W. Chem. Rev. 101, 953-996 (2001).

306. "Fully relativistic correlated benchmark results for uranyl and a critical look at relativistic effective core potentials for uranium." De Jong, W. A.; Harrison, R. J.; Nichols, J. A.; Dixon, D. A. Theor. Chem. Acc. 107, 22-26 (2001).

307. "Parallel Douglas-Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas-Kroll contracted basis sets." de Jong, W. A.; Harrison, R. J.; Dixon, D. A. J. Chem. Phys. 114, 48-53 (2001).

308. "Heats of formation of CCl and CCl₂ from ab initio quantum chemistry." Dixon, D. A.; Peterson, K. A. J. Chem. Phys. 115, 6327-6329 (2001).

309. "Heats of formation and ionization energies of NH_x, x = 0-3." Dixon, D. A.; Feller, D.; Peterson, K. A. J. Chem. Phys. 115, 2576-2581 (2001).

310. "Time-dependent density functional theory calculations of photoabsorption of fluorinated cyclic molecules in the vacuum ultraviolet region." Dixon, D. A.; Matsuzawa, N. N.; Ishitani, A.; Uda, T. Phys, Status Solidi B 226, 69-77 (2001).

311. "Extended benchmark studies of coupled cluster theory through triple excitations." Feller, D.; Dixon, D. A. J. Chem. Phys. 115, 3484-3496 (2001).

312. "The aqueous complexation of Eu(III) with organic chelates at high-base concentration: molecular and thermodynamic modeling results." Felmy, A. R.; Wang, Z.; Dixon, D. A.; Joly, A. G.; Rustad, J. R.; Mason, M. J. ACS Symposium Series 778, 63-82 (2001).

313. "Structural and theoretical studies of Xe(OChF₅)₂ and [XeOChF₅][AsF₆] (Ch = Se, Te)." Fir, B. A.; Mercier, H. P. A.; Sanders, J. C. P.; Dixon, D. A.; Schrobilgen, G. J. J. Fluorine Chem. 110, 89-107 (2001).

314. "Orbital energy analysis with respect to LDA and self-interaction corrected exchange-only potentials." Garza, J.; Vargas, R.; Nichols, J. A.; Dixon, D. A. J. Chem. Phys. 114, 639-651 (2001).

315. "Structural Criteria for the Rational Design of Selective Ligands. 3. Quantitative Structure-Stability Relationship for Iron(III) Complexation by Tris-Catecholamide Siderophores." Hay, B. P.; Dixon, D. A.; Vargas, R.; Garza, J.; Raymond, K. N. Inorg. Chem. 40, 3922-3935 (2001).

316. "1,2-Diacetylbenzene, the Neurotoxic Metabolite of a Chromogenic Aromatic Solvent, Induces Proximal Axonopathy." Kim, M.-S.; Sabri, M. I.; Miller, V. H.; Kayton, R. J.; Dixon, D. A.; Spencer, P. S. Toxic. Appl. Pharmacol. 177, 121-131 (2001).

317. "X-ray Crystal Structures of a-KrF₂, [KrF][MF₆] (M = As, Sb, Bi), [Kr₂F₃][SbF₆]·KrF₂, [Kr₂F₃]2[SbF₆]₂·KrF², and [Kr₂F₃][AsF₆]·[KrF][AsF₆]; Synthesis and Characterization of [Kr₂F₃][PF₆]·nKrF₂; and Theoretical Studies of KrF₂, KrF⁺, Kr₂F₃⁺, and the [KrF][MF₆] (M = P, As, Sb, Bi) Ion Pairs." Lehmann, J. F.; Dixon, D. A.; Schrobilgen, G. J. Inorg. Chem. 40, 3002-3017 (2001).

318. "Time-Dependent Density Functional Theory Calculations of Photoabsorption Spectra in the Vacuum Ultraviolet Region." Matsuzawa, N. N.; Ishitani, A.; Dixon, D. A.; Uda, T. J. Phys. Chem. A 105, 4953-4962 (2001).

319. "An Algebraic-combinatorial Model for the Identification and Mapping of Biochemical Pathways." Oliveira, J. S.; Bailey, C. G.; Jones-Oliveira, J. B.; Dixon, D. A. Bull. Math. Biol. 63, 1163-1196 (2001).

320. "Syntheses, Vibrational Spectra, and Theoretical Studies of the Adamantanoid Sn₄Ch₁₀^4- (Ch = Se, Te) Anions: X-ray Crystal Structures of [18-Crown-6-K]₄[Sn₄Se₁₀]·5en and [18-Crown-6-K]₄[Sn₄Te₁₀]·3en·2THF." Pirani, A. M.; Mercier, H. P. A.; Dixon, D. A.; Borrmann, H.; Schrobilgen, G. J. Inorg. Chem. 40, 4823-4829 (2001).

321. "Probability-Weighted Dynamic Monte Carlo Method for Reaction Kinetics Simulations." Resat, H.; Wiley, H. S.; Dixon, D. A. J. Phys. Chem. B 105, 11026-11034 (2001).

322. "The arginine finger of RasGAP helps Gln-61 align the nucleophilic water in GAP-stimulated hydrolysis of GTP." Resat, H.; Straatsma, T. P.; Dixon, D. A.; Miller, J. H. Proc. Nat. Acad. Sci. USA 98, 6033-6038 (2001).

323. "Evidence for a Lower Enthalpy of Formation of Hydroxyl Radical and a Lower Gas-Phase Bond Dissociation Energy of Water." Ruscic, B.; Feller, D.; Dixon, D. A.; Peterson, K. A.; Harding, L. B.; Asher, R. L.; Wagner, A. F. J. Phys. Chem. A 105, 1-4 (2001).

324. "Strength of the N-H...O:C and C-H...O:C Bonds in Formamide and N-Methylacetamide Dimers." Vargas, R.; Garza, J.; Friesner, R. A.; Stern, H.; Hay, B. P.; Dixon, D. A. J. Phys. Chem. A 105, 4963-4968 (2001).

325. "A Computational Study of the Effectiveness of the Frontier Molecular Orbital Formalism in Predicting Conformational Isomerism in (p-RC₆H₄NC)₂W(dppe)₂." Wagner, N. L.; Kloss, J. M.; Murphy, K. L.; Bennett, D. W.; Dixon, D. A. J. Chem. Inf. & Comp. Sci. 41, 50-55 (2001).

326. "Absolute Hydration Free Energy of the Proton from First-Principles Electronic Structure Calculations." Zhan, C.-G.; Dixon, D. A. J. Phys. Chem. A 105, 11534-11540 (2001).

327. "One-Electron Reduction of Substituted Chlorinated Methanes As Determined from ab Initio Electronic Structure Theory." Bylaska, E. J.; Dixon, D. A.; Felmy, A. R.; Tratnyek, P. G. J. Phys. Chem. A 106, 11581-11593 (2002).

328. "Syntheses, Crystal Structures, and Density Functional Theory Calculations of the closo-[1-M(CO)₃(h⁴-E₉)]4- (E = Sn, Pb; M = Mo, W) Cluster Anions and Solution NMR Spectroscopic Characterization of [1-M(CO)₃(h⁴-Sn₉)]^4- (M = Cr, Mo, W)." Campbell, J.; Mercier, H. P. A.; Franke, H.; Santry,

D. P.; Dixon, D. A.; Schrobilgen, G. J. Inorg. Chem. 41, 86-107 (2002).

329. "Heats of Formation of CBr, CHBr, and CBr₂ from Ab Initio Quantum Chemistry." Dixon, D. A.; de Jong, W. A.; Peterson, K. A.; Francisco, J. S. J. Phys. Chem. A 106, 4725-4728 (2002).

330. "Decomposition Pathways of Peroxynitrous Acid: Gas-Phase and Solution Energetics." Dixon, D. A.; Feller, D.; Zhan, C.-G.; Francisco, J. S. J. Phys. Chem. A 106, 3191-3196 (2002).

331. "Metal Ion Binding: An Electronic Structure Study of M⁺(Dimethyl Ether)_n, M = Cu, Ag, and Au and (n = 1-4), Complexes." Feller, D.; Dixon, D. A. J. Phys. Chem. A 106, 5136-5143 (2002).

332. "The OsO3F⁺ and m-F(OsO₃F)₂⁺ Cations: Their Syntheses and Study by Raman and 19F NMR Spectroscopy and Electron Structure Calculations and x-ray Crystal Structures of [OsO3_F][PnF₆] (Pn = As, Sb), [OsO3F][HF]₂[AsF₆], [OsO3_F][HF][SbF₆], and [OsO3F][Sb₃F₁₆]." Gerken, M.; Dixon, D. A.; Schrobilgen, G. J. Inorg. Chem. 41, 259-277 (2002).

333. "A comparative DFT study of the catalytic activity of the 3d transition metal sulphides surfaces." Gomez-Balderas, R.; Oviedo-Roa, R.; Martinez-Magadan, J. M.; Amador, C.; Dixon, D. A. Surf. Sci. 518, 163-173 (2002).

334. "Crystallographic Evidence for Oxygen Acceptor Directionality in Oxyanion Hydrogen Bonds." Hay, B. P.; Dixon, D. A.; Bryan, J. C.; Moyer, B. A. J. Am. Chem. Soc. 124, 182-183 (2002).

335. "The Ionization Potential of Si₂N and Si₂O." Paukstis, S. J.; Gole, J. L.; Dixon, D. A.; Peterson, K. A. J. Phys. Chem. A 106, 8435-8441 (2002).

336. "On the Enthalpy of Formation of Hydroxyl Radical and Gas-Phase Bond Dissociation Energies of Water and Hydroxyl." Ruscic, B.; Wagner, A. F.; Harding, L. B.; Asher, R. L.; Feller, D.; Dixon, D. A.; Peterson, K. A.; Song, Y.; Qian, X.; Ng, C.-Y.; Liu, J.; Chen, W.; Schwenke, D. W. J. Phys. Chem. A 106, 2727-2747 (2002).

337. "Conformational Study of the Alanine Dipeptide at the MP2 and DFT Levels." Vargas, R.; Garza, J.; Hay, B. P.; Dixon, D. A. J. Phys. Chem. A 106, 3213-3218 (2002).

338. "Electron Affinities of Aln Clusters and Multiple-Fold Aromaticity of the Square Al₄^2- Structure." Zhan, C.-G.; Zheng, F.; Dixon, D. A. J. Am. Chem. Soc. 124, 14795-14803 (2002).

339. "Electronic Excitations in Pyrrole: A Test Case for Determination of Chromophores in the Chromogenic Effects of Neurotoxic Hydrocarbons by Time-Dependent Density Functional Theory and Single-Excitation Configuration Interaction Methods." Zhan, C.-G.; Dixon, D. A. J. Mol. Spectrosc. 216, 81-89 (2002).

340. "A Density Functional Theory Approach to the Development of Q-e Parameters for the Prediction of Reactivity in Free-Radical Copolymerizations." Zhan, C.-G.; Dixon, D. A. J. Phys. Chem. A 106, 10311-10325 (2002).

341. "First-Principles Determination of the Absolute Hydration Free Energy of the Hydroxide Ion." Zhan, C.-G.; Dixon, D. A. J. Phys. Chem. A 106, 9737-9744 (2002).

342. "Theoretical Determination of Chromophores in the Chromogenic Effects of Aromatic Neurotoxicants." Zhan, C.-G.; Dixon, D. A.; Sabri, M. I.; Kim, M.-S.; Spencer, P. S. J. Am. Chem. Soc. 124, 2744-2752 (2002).

343. "Synthesis, Characterization, and Computational Study of the trans-IO₂F₂^-5 Anion." Boatz, J. A.; Christe, K. O.; Dixon, D. A.; Fir, B. A.; Gerken, M.;Gnann, R. Z.; Mercier, H. P. A.; Schrobilgen, G. J. Inorg. Chem. 42, 5282-5292 (2003).

344. "The gas and solution phase acidities of HNO, HOONO, HONO, and HONO₂." Dixon, D. A.; Feller, D.; Zhan, C.-G.; Francisco, J. S. Int. J. Mass Spectrom. 227, 421-438 (2003).

345. "Molecular Structure, Vibrational Frequencies, and Energetics of the HCO^-, HOCO^-, and HCO^-2 Anions." Dixon, D. A.; Feller, D.; Francisco, J. S. J. Phys. Chem. A 107, 186-190 (2003).

346. "A Nonparametrized Ab Initio Determination of the Heat of Formation of Hydroxylamine, NH₂OH." Feller, D.; Dixon, D. A. J. Phys. Chem. A 107, 10419-10427 (2003).

347. "Coupled Cluster Theory and Multireference Configuration Interaction Study of FO, F₂O, FO₂, and FOOF." Feller, D.; Dixon, D. A. J. Phys. Chem. A 107, 9641-9651 (2003).

348. "Coupled Cluster Theory Determination of the Heats of Formation of Combustion-Related Compounds: CO, HCO, CO₂, HCO₂, HOCO, HC(O)OH, and HC(O)OOH." Feller, D.; Dixon, D. A.; Francisco, J. S. J. Phys. Chem. A 107, 1604-1617 (2003).

349. "Performance of coupled cluster theory in thermochemical calculations of small halogenated compounds." Feller, D.; Peterson, K. A.; de Jong, W. A.; Dixon, D. A. J. Chem. Phys. 118, 3510-3522 (2003).

350. "A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory." Hirata, S.; Zhan, C.-G.; Apra, E.; Windus, T. L.; Dixon, D. A. J. Phys. Chem. A 107, 10154-10158 (2003).

351. "Accurate ab initio study of the energetics of phosphorus nitride: Heat of formation, ionization potential, and electron affinity." Kemeny, A. E.; Francisco, J. S.; Dixon, D. A.; Feller, D. J. Chem. Phys. 118, 8290-8295 (2003).

352. "A Computational Model for the Identification of Biochemical Pathways in the Krebs Cycle." Oliveira, J. S.; Bailey, C. G.; Jones-Oliveira, J. B.; Dixon, D. A.; Gull, D. W.; Chandler, M. L. J. Comput. Biol. 10, 57-82 (2003).

353. "Over-expression of cyclin D1 regulates Cdk4 protein synthesis." Parker, M. A.; Deane, N. G.; Thompson, E. A.; Whitehead, R. H.; Mithani, S. K.; Washington, M. K.; Datta, P. K.; Dixon, D. A.; Beauchamp, R. D. Cell Proliferation 36, 347-360 (2003).

354. "An integrated model of epidermal growth factor receptor trafficking and signal transduction." Resat, H.; Ewald, J. A.; Dixon, D. A.; Wiley, H. S. Biophys. J. 85, 730-743 (2003).

355. "Time-dependent density functional theory calculations of the photoabsorption of fluorinated alkanes." Zhan, C.-G.; Dixon, D. A.; Matsuzawa, N. N.; Ishitani, A.; Uda, T. J. Fluorine Chem. 122, 27-35 (2003).

356. "Theoretical studies of photoelectron spectra of SO₄^2-(H₂O)_n clusters and the extrapolation to bulk solution." Zhan, C.-G.; Zheng, F.; Dixon, D. A. J. Chem. Phys. 119, 781-793 (2003).

357. "Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies." Zhan, C.-G.; Nichols, J. A.; Dixon, D. A. J. Phys. Chem. A 107, 4184-4195 (2003).

358. "The Nature and Absolute Hydration Free Energy of the Solvated Electron in Water." Zhan, C.-G.; Dixon, D. A. J. Phys. Chem. B 107, 4403-4417 (2003).

359. "Computational Insights into the Chemical Structures and Mechanisms of the Chromogenic and Neurotoxic Effects of Aromatic g-diketones." Zhan, C.-G.; Spencer, P.; Dixon, D. A. J. Phys. Chem. B 107, 2853-2861 (2003).

360. "The Energetics of the Hydrogenolysis, Dehydrohalogenation, and Hydrolysis of 4,4'-Dichloro-diphenyl-trichloroethane from ab Initio Electronic Structure Theory." Bylaska, E. J.; Dixon, D. A.; Felmy, A. R.; Apra, E.; Windus, T. L.; Zhan, C.-G.; Tratnyek, P. G. J. Phys. Chem. A 108, 5883-5893 (2004).

361. "Enthalpies of Formation of Gas-Phase N₃, N₃^-, N₅⁺, and N₅^- from Ab Initio Molecular Orbital Theory, Stability Predictions for N₅⁺N₃^- and N₅⁺N₅^-, and Experimental Evidence for the Instability of N₅⁺N₃^-." Dixon, D. A.; Feller, D.; Christe, K. O.; Wilson, W. W.; Vij, A.; Vij, V.; Jenkins, H. D. B.; Olson, R. M.; Gordon, M. S. J. Am. Chem. Soc. 126, 834-843 (2004).

362. "Structural Criteria for the Rational Design of Selective Ligands: Convergent Hydrogen Bonding Sites for the Nitrate Anion." Hay, B. P.; Gutowski, M.; Dixon, D. A.; Garza, J.; Vargas, R.; Moyer, B. A. J. Am. Chem. Soc. 126, 7925-7934 (2004).

363. "Hyperdigraph-Theoretic Analysis of the EGFR Signaling Network: Initial Steps Leading to GTP:RAS Complex Formation." Oliveira, J. S.; Jones-Oliveira, J. B.; Dixon, D. A.; Bailey, C. G.; Gull, D. W. J. Comput. Biol. 11, 812-842 (2004).

364. "Photoelectron Spectroscopy of Free Polyoxoanions Mo₆O₁₉^2- and W₆O₁₉^2- in the Gas Phase." Yang, X.; Waters, T.; Wang, X.-B.; O'Hair, R. A. J.; Wedd, A. G.; Li, J.; Dixon, D. A.; Wang, L.-S. J. Phys. Chem. A 108, 10089-10093 (2004).

365. "Electronic Structure and Chemical Bonding in MO_n^- and MO_n Clusters (M = Mo, W; n = 3-5): A Photoelectron Spectroscopy and ab Initio Study." Zhai, H.-J.; Kiran, B.; Cui, L.-F.; Li, X.; Dixon, D. A.; Wang, L.-S. J. Am. Chem. Soc. 126, 16134-16141 (2004).

366. "Chromogenic and Neurotoxic Effects of an Aliphatic g-Diketone: Computational Insights into the Molecular Structures and Mechanism." Zhan, C.-G.; Spencer, P. S.; Dixon, D. A. J. Phys. Chem. B 108, 6098-6104 (2004).

367. "Hydration of the Fluoride Anion: Structures and Absolute Hydration Free Energy from First-Principles Electronic Structure Calculations." Zhan, C.-G.; Dixon, D. A. J. Phys. Chem. A 108, 2020-2029 (2004).

This site is maintained by the web site committee of the Chemistry Department at The University of Alabama. Send comments to the .

College of Arts and Sciences | The University of Alabama | Disclaimer