82 Publications (Page 2 of 4)
2009
Heats of formation of the H1,2OmSn (m, n = 0-3) molecules from electronic structure calculations.
Grant, Daniel J⋅Dixon, David A⋅Francisco, Joseph S⋅Feller, David and Peterson, Kirk A
The journal of physical chemistry. A, vol. 113, (no. 42), pp. 11343-53, 2009/Oct/22. | Journal Article
 
Lewis acidities and hydride, fluoride, and X- affinities of the BH(3-n)Xn compounds for (X = F, Cl, Br, I, NH2, OH, and SH) from coupled cluster theory.
Grant, Daniel J⋅Dixon, David A⋅Camaioni, Donald⋅Potter, Robert G and Christe, Karl O
Inorganic chemistry, vol. 48, (no. 18), pp. 8811-21, 2009/Sep/21. | Journal Article
 
Measuring Ti(III)-carotenoid radical interspin distances in TiMCM-41 by pulsed EPR relaxation enhancement method.
Konovalova, Tatyana A⋅Li, Shenggang⋅Polyakov, Nikolay E⋅Focsan, A L⋅Dixon, David A and Kispert, Lowell D
The journal of physical chemistry. B, vol. 113, (no. 25), pp. 8704-16, 2009/Jun/25. | Journal Article
 
Zeolite-supported organorhodium fragments: essentially molecular surface chemistry elucidated with spectroscopy and theory.
Liang, Ann J⋅Craciun, Raluca⋅Chen, Mingyang⋅Kelly, T G⋅Kletnieks, Philip W⋅Haw, James F⋅Dixon, David A and Gates, Bruce C
Journal of the American Chemical Society, vol. 131, (no. 24), pp. 8460-73, 2009/Jun/24. | Journal Article
2008
A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures.
Feller, David⋅Peterson, Kirk A and Dixon, David A
The Journal of chemical physics, vol. 129, (no. 20), pp. 204105, 2008/Nov/28. | Journal Article
 
Benchmark calculations on the adiabatic ionization potentials of M-NH(3) (M=Na,Al,Ga,In,Cu,Ag).
Li, Shenggang⋅Peterson, Kirk A and Dixon, David A
The Journal of chemical physics, vol. 128, (no. 15), pp. 154301, 2008/Apr/21. | Journal Article
 
Bond dissociation energies in second-row compounds.
Grant, Daniel J⋅Matus, Myrna H⋅Switzer, Jackson R⋅Dixon, David A⋅Francisco, Joseph S and Christe, Karl O
The journal of physical chemistry. A, vol. 112, (no. 14), pp. 3145-56, 2008/Apr/10. | Journal Article
 
ClClO2 is the most stable isomer of Cl2O2. Accurate coupled cluster energetics and electronic spectra of Cl2O2 isomers.
Matus, Myrna H⋅Nguyen, Minh T⋅Dixon, David A⋅Peterson, Kirk A and Francisco, Joseph S
The journal of physical chemistry. A, vol. 112, (no. 40), pp. 9623-7, 2008/Oct/9. | Journal Article
 
Coordination of aminoborane, NH(2)BH(2), dictates selectivity and extent of H(2) release in metal-catalysed ammonia borane dehydrogenation.
Pons, Vincent⋅Baker, R T⋅Szymczak, Nathaniel⋅Heldebrant, David J⋅Linehan, John C⋅Matus, Myrna H⋅Grant, Daniel J and Dixon, David A
Chemical communications (Cambridge, England), (no. 48), pp. 6597-9, 2008/Dec/28. | Journal Article
 
Energetics and mechanism of the decomposition of trifluoromethanol.
Nguyen, Minh T⋅Matus, Myrna H⋅Vu, Thi N⋅Haiges, Ralf⋅Christe, Karl O and Dixon, David A
The journal of physical chemistry. A, vol. 112, (no. 6), pp. 1298-312, 2008/Feb/14. | Journal Article
 
Heats of formation of triplet ethylene, ethylidene, and acetylene.
Nguyen, Minh T⋅Matus, Myrna H⋅Lester, William A and Dixon, David A
The journal of physical chemistry. A, vol. 112, (no. 10), pp. 2082-7, 2008/Mar/13. | Journal Article
 
Molecular structures and energetics of the (TiO2)n (n = 1-4) clusters and their anions.
Li, Shenggang and Dixon, David A
The journal of physical chemistry. A, vol. 112, (no. 29), pp. 6646-66, 2008/Jul/24. | Journal Article
 
Prediction of vibrational frequencies of UO2(2+) at the CCSD(T) level.
Jackson, Virgil E⋅Craciun, Raluca⋅Dixon, David A⋅Peterson, Kirk A and de Jong, Wibe A
The journal of physical chemistry. A, vol. 112, (no. 17), pp. 4095-9, 2008/May/1. | Journal Article
 
Probing the electronic and structural properties of chromium oxide clusters (CrO3)n(-) and (CrO3)n (n = 1-5): photoelectron spectroscopy and density functional calculations.
Zhai, Hua-Jin⋅Li, Shenggang⋅Dixon, David A and Wang, Lai Sheng
Journal of the American Chemical Society, vol. 130, (no. 15), pp. 5167-77, 2008/Apr/16. | Journal Article
 
Pulsed EPR and DFT characterization of radicals produced by photo-oxidation of zeaxanthin and violaxanthin on silica-alumina.
Focsan, A L⋅Bowman, Michael K⋅Konovalova, Tatyana A⋅Molnár, Péter⋅Deli, Jozsef⋅Dixon, David A and Kispert, Lowell D
The journal of physical chemistry. B, vol. 112, (no. 6), pp. 1806-19, 2008/Feb/14. | Journal Article
 
Reactions of diborane with ammonia and ammonia borane: catalytic effects for multiple pathways for hydrogen release.
Nguyen, Son⋅Matus, Myrna H⋅Nguyen, Minh T and Dixon, David A
The journal of physical chemistry. A, vol. 112, (no. 40), pp. 9946-54, 2008/Oct/9. | Journal Article
 
Structure and heats of formation of iodine fluorides and the respective closed-shell ions from CCSD(T) electronic structure calculations and reliable prediction of the steric activity of the free-valence electron pair in ClF6-, BrF6-, and IF6-.
Dixon, David A⋅Grant, Daniel J⋅Christe, Karl O and Peterson, Kirk A
Inorganic chemistry, vol. 47, (no. 12), pp. 5485-94, 2008/Jun/16. | Journal Article
 
Structures and heats of formation of the neutral and ionic PNO, NOP, and NPO systems from electronic structure calculations.
Grant, Daniel J⋅Dixon, David A⋅Kemeny, Andre E and Francisco, Joseph S
The Journal of chemical physics, vol. 128, (no. 16), pp. 164305, 2008/Apr/28. | Journal Article
 
Thermochemical parameters of CHFO and CF2O.
Matus, Myrna H⋅Nguyen, Minh T⋅Dixon, David A and Christe, Karl O
The journal of physical chemistry. A, vol. 112, (no. 22), pp. 4973-81, 2008/Jun/5. | Journal Article
2007
Accurate thermochemical properties for energetic materials applications. II. Heats of formation of imidazolium-, 1,2,4-triazolium-, and tetrazolium-based energetic salts from isodesmic and lattice energy calculations.
Gutowski, Keith E⋅Rogers, Robin D and Dixon, David A
The journal of physical chemistry. B, vol. 111, (no. 18), pp. 4788-800, 2007/May/10. | Journal Article
 
Acid initiation of ammonia-borane dehydrogenation for hydrogen storage.
Stephens, Frances H⋅Baker, R T⋅Matus, Myrna H⋅Grant, Daniel J and Dixon, David A
Angewandte Chemie (International ed. in English), vol. 46, (no. 5), pp. 746-9, 2007. | Journal Article
 
Coupled-cluster study of the electronic structure and energetics of tetrasulfur, S4.
Matus, Myrna H⋅Dixon, David A⋅Peterson, Kirk A⋅Harkless, John A and Francisco, Joseph S
The Journal of chemical physics, vol. 127, (no. 17), pp. 174305, 2007/Nov/7. | Journal Article
 
Coupled cluster study of the energetic properties of S2x (x=0,+1,1).
Grant, Daniel J⋅Dixon, David A and Francisco, Joseph S
The Journal of chemical physics, vol. 126, (no. 14), pp. 144308, 2007/Apr/14. | Journal Article
 
Heats of formation of diphosphene, phosphinophosphinidene, diphosphine, and their methyl derivatives, and mechanism of the borane-assisted hydrogen release.
Matus, Myrna H⋅Nguyen, Minh T and Dixon, David A
The journal of physical chemistry. A, vol. 111, (no. 9), pp. 1726-36, 2007/Mar/8. | Journal Article
 
Heats of formation of krypton fluorides and stability predictions for KrF4 and KrF6 from high level electronic structure calculations.
Dixon, David A⋅Wang, Tsang-Hsiu⋅Grant, Daniel J⋅Peterson, Kirk A⋅Christe, Karl O and Schrobilgen, Gary J
Inorganic chemistry, vol. 46, (no. 23), pp. 10016-21, 2007/Nov/12. | Journal Article