82 Publications (Page 3 of 4)
2007
Interactions of 1-methylimidazole with UO2(CH3CO2)2 and UO2(NO3)2: structural, spectroscopic, and theoretical evidence for imidazole binding to the uranyl ion.
Gutowski, Keith E⋅Gutowski, Keith E⋅Cocalia, Violina A⋅Cocalia, Violina A⋅Griffin, Scott T⋅Griffin, Scott T⋅Bridges, Nicholas J⋅Bridges, Nicholas J⋅Dixon, David A⋅Dixon, David A⋅Rogers, Robin D and Rogers, Robin D
Journal of the American Chemical Society, vol. 129, (no. 3), pp. 526-36, 2007/Jan/24. | Journal Article
 
Low-lying electronic states of M(3)O(9)(-) and M(3)O(9)(2-) (M = Mo, W).
Li, Shenggang and Dixon, David A
The journal of physical chemistry. A, vol. 111, (no. 43), pp. 11093-9, 2007/Nov/1. | Journal Article
 
Molecular heterogeneous catalysis: a single-site zeolite-supported rhodium complex for acetylene cyclotrimerization.
Kletnieks, Philip W⋅Liang, Ann J⋅Craciun, Raluca⋅Ehresmann, Justin O⋅Marcus, David M⋅Bhirud, Vinesh A⋅Klaric, Meghan M⋅Hayman, Miranda J⋅Guenther, Darryl R⋅Bagatchenko, Olesya P⋅Dixon, David A⋅Gates, Bruce C and Haw, James F
Chemistry (Weinheim an der Bergstrasse, Germany), vol. 13, (no. 26), pp. 7294-304, 2007. | Journal Article
 
Synthesis and characterization of silyldichloramines, their reactions with F- ions, instability of N2Cl2 and NCl2-, and formation of NCl3.
Schneider, Stefan⋅Gerken, Michael⋅Haiges, Ralf⋅Schroer, Thorsten⋅Boatz, Jerry A⋅Dixon, David A⋅Grant, Daniel J and Christe, Karl O
Inorganic chemistry, vol. 46, (no. 1), pp. 93-102, 2007/Jan/8. | Journal Article
2006
Ab initio prediction of the gas- and solution-phase acidities of strong Brønsted acids: the calculation of pKa values less than -10.
Gutowski, Keith E and Dixon, David A
The journal of physical chemistry. A, vol. 110, (no. 43), pp. 12044-54, 2006/Nov/2. | Journal Article
 
Accurate heats of formation of the "Arduengo-type" carbene and various adducts including H2 from ab initio molecular orbital theory.
Dixon, David A and Arduengo, Anthony J
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, vol. 110, (no. 5), pp. 1968-74, 2006/Feb/9. | Journal Article
 
Accurate thermochemical properties for energetic materials applications. I. Heats of formation of nitrogen-containing heterocycles and energetic precursor molecules from electronic structure theory.
Gutowski, Keith E⋅Rogers, Robin D and Dixon, David A
The journal of physical chemistry. A, vol. 110, (no. 42), pp. 11890-7, 2006/Oct/26. | Journal Article
 
Bulky alkylphosphines with neopentyl substituents as ligands in the amination of aryl bromides and chlorides.
Hill, Lensey L⋅Moore, Lucas R⋅Huang, Rongcai⋅Craciun, Raluca⋅Vincent, Andrew J⋅Dixon, David A⋅Chou, Joe⋅Woltermann, Christopher J and Shaughnessy, Kevin H
The Journal of organic chemistry, vol. 71, (no. 14), pp. 5117-25, 2006/Jul/7. | Journal Article
 
Heats of formation and singlet-triplet separations of hydroxymethylene and 1-hydroxyethylidene.
Matus, Myrna H⋅Nguyen, Minh T and Dixon, David A
The journal of physical chemistry. A, vol. 110, (no. 28), pp. 8864-71, 2006/Jul/20. | Journal Article
 
Optical analysis of the light emission from porous silicon: a hybrid polyatom surface-coupled fluorophor.
Gole, James L⋅Veje, Erling⋅Egeberg, R G⋅Ferreira da Silva, A⋅Pepe, I and Dixon, David A
The journal of physical chemistry. B, vol. 110, (no. 5), pp. 2064-73, 2006/Feb/9. | Journal Article
 
Predicting the energy of the water exchange reaction and free energy of solvation for the uranyl ion in aqueous solution.
Gutowski, Keith E and Dixon, David A
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, vol. 110, (no. 28), pp. 8840-56, 2006/Jul/20. | Journal Article
 
Syntheses of [F5TeNH3][AsF6], [F5TeN(H)Xe][AsF6], and F5TeNF2 and characterization by multi-NMR and Raman spectroscopy and by electronic structure calculations: the X-ray crystal structures of alpha- and beta-F5TeNH2, [F5TeNH3][AsF6], and [F5TeN(H)Xe][AsF6].
Fir, Barbara⋅Whalen, J M⋅Mercier, Hélène P⋅Dixon, David A and Schrobilgen, Gary J
Inorganic chemistry, vol. 45, (no. 5), pp. 1978-96, 2006/Mar/6. | Journal Article
 
The lowest energy states of the group-IIIA-group-VA heteronuclear diatomics: BN, BP, AlN, and AlP from full configuration interaction calculations.
Gan, Zhengting⋅Grant, Daniel J⋅Harrison, Robert J and Dixon, David A
The Journal of chemical physics, vol. 125, (no. 12), pp. 124311, 2006/Sep/28. | Journal Article
 
Thermochemical properties of HxNO molecules and ions from ab initio electronic structure theory.
Dixon, David A⋅Francisco, Joseph S and Alexeev, Yuri
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, vol. 110, (no. 1), pp. 185-91, 2006/Jan/12. | Journal Article
2005
157 nm pellicles (thin films) for photolithography: mechanistic investigation of the VUV and UV-C photolysis of fluorocarbons.
Lee, Kwangjoo⋅Lee, K.⋅Jockusch, S.⋅Jockusch, Steffen⋅Turro, N.J.⋅Turro, Nicholas J⋅French, R.H.⋅French, Roger H⋅Wheland, R.C.⋅Wheland, Robert C⋅Lemon, M F⋅Lemon, M.F.⋅Braun, A.M.⋅Braun, Andre M⋅Widerschpan, T.⋅Widerschpan, Tatjana⋅Dixon, David A⋅Dixon, D.A.⋅Li, Jun⋅Li, J.⋅Ivan, Marius⋅Ivan, M.⋅Zimmerman, Paul and Zimmerman, P.
Journal of the American Chemical Society, vol. 127, (no. 23), pp. 8320-7, 2005/Jun/15. | Journal Article
 
Complexation of the carbonate, nitrate, and acetate anions with the uranyl dication: density functional studies with relativistic effective core potentials.
de Jong, Wibe A⋅Aprà, Edoardo⋅Windus, Theresa⋅Nichols, Jeffrey A⋅Harrison, Robert J⋅Gutowski, Keith E and Dixon, David A
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, vol. 109, (no. 50), pp. 11568-77, 2005/Dec/22. | Journal Article
 
Electronic structure of the hydroxo and methoxo oxometalate anions MO3(OH)- and MO3(OCH3)- (M = Cr, Mo, and W).
Waters, Tom⋅Wang, Xue-Bin⋅Li, Shenggang⋅Kiran, Boggavarapu⋅Dixon, David A and Wang, Lai Sheng
The journal of physical chemistry. A, vol. 109, (no. 51), pp. 11771-80, 2005/Dec/29. | Journal Article
 
Heats of formation of xenon fluorides and the fluxionality of XeF(6) from high level electronic structure calculations.
Dixon, David A⋅de Jong, Wibe A⋅Peterson, Kirk A⋅Christe, Karl O and Schrobilgen, Gary J
Journal of the American Chemical Society, vol. 127, (no. 24), pp. 8627-34, 2005/Jun/22. | Journal Article
 
Methyl cation affinities of rare gases and nitrogen and the heat of formation of diazomethane.
Dixon, David A⋅de Jong, Wibe A⋅Peterson, Kirk A and McMahon, Terrance B
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, vol. 109, (no. 18), pp. 4073-80, 2005/May/12. | Journal Article
 
Prediction of the formation and stabilities of energetic salts and ionic liquids based on ab initio electronic structure calculations.
Gutowski, Keith E⋅Holbrey, John D⋅Rogers, Robin D and Dixon, David A
The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical, vol. 109, (no. 49), pp. 23196-208, 2005/Dec/15. | Journal Article
 
Role of water in electron-initiated processes and radical chemistry: issues and scientific advances.
Garrett, Bruce C⋅Dixon, David A⋅Camaioni, Donald⋅Chipman, Daniel M⋅Johnson, Mark A⋅Jonah, Charles D⋅Kimmel, Gregory A⋅Miller, John H⋅Rescigno, Thomas N⋅Rossky, Peter J⋅Xantheas, Sotiris⋅Colson, Steven D⋅Laufer, Allan H⋅Ray, Douglas⋅Barbara, Paul F⋅Bartels, David M⋅Becker, Kurt H⋅Bowen, Kit H⋅Bradforth, Stephen E⋅Carmichael, Ian⋅Coe, James V⋅Corrales, L R⋅Cowin, James P⋅Dupuis, Michel⋅Eisenthal, Kenneth B⋅Franz, James⋅Gutowski, Maciej S⋅Jordan, Ken⋅Kay, Bruce D⋅La Verne, Jay A⋅Lymar, Sergei V⋅Madey, Theodore E⋅McCurdy, C W⋅Meisel, Dan⋅Mukamel, Shaul⋅Nilsson, Anders R⋅Orlando, Thomas⋅Petrik, Nikolay⋅Pimblott, Simon M⋅Rustad, James R⋅Schenter, Gregory⋅Singer, Sherwin J⋅Tokmakoff, Andrei⋅Wang, Lai Sheng⋅Wettig, Curt and Zwier, Timothy
Chemical reviews, vol. 105, (no. 1), pp. 355-90, 2005/Jan. | Journal Article
 
Time-dependent density functional theory predictions of the vertical excitation energies of silanones as models for the excitation process in porous silicon.
Dixon, David A and Gole, James L
The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical, vol. 109, (no. 31), pp. 14830-5, 2005/Aug/11. | Journal Article
2004
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, Hua-Jin⋅Kiran, Boggavarapu⋅Cui, Li-Feng⋅Li, Xi⋅Dixon, David A and Wang, Lai Sheng
Journal of the American Chemical Society, vol. 126, (no. 49), pp. 16134-41, 2004/Dec/15. | Journal Article
 
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, David A⋅Feller, David⋅Christe, Karl O⋅Wilson, William W⋅Vij, Ashwani⋅Vij, Vandana⋅Jenkins, H D⋅Olson, Ryan M and Gordon, Mark S
Journal of the American Chemical Society, vol. 126, (no. 3), pp. 834-43, 2004/Jan/28. | Journal Article
2003
A Computational Model for the Identification of Biochemical Pathways in the Krebs Cycle
Oliveira, JS⋅Bailey, CG⋅Jones-Oliveira, JB⋅Dixon, David A⋅Gull, DW and Chandler, ML
Journal of Computational Biology, vol. 10, (no. 1), pp. 57-82, 2003. | Journal Article