186 Publications (Page 3 of 8)
2003
N5+N5- allotrope is California dreaming [4]
Christe, K.⋅Vij, A.⋅Wilson, W.W.⋅Dixon, D.A.⋅Feller, D. and Jenkins, H.D.B.
Chemistry in Britain, vol. 39, pp. 17. | Journal Article
 
Performance of coupled cluster theory in thermochemical calculations of small halogenated compounds
Feller, D.⋅Peterson, K.A.⋅De Jong, W.A. and Dixon, D.A.
Journal of Chemical Physics, vol. 118, pp. 3510-3522. | Journal Article
 
The gas and solution phase acidities of HNO, HOONO, HONO, and HONO2
Dixon, D.A.⋅Feller, D.⋅Zhan, C.-G. and Francisco, J.S.
International Journal of Mass Spectrometry, vol. 227, pp. 421-438. | Journal Article
2002
Decomposition pathways of peroxynitrous acid: Gas-phase and solution energetics
Dixon, D.A.⋅Feller, D.⋅Zhan, C.-G. and Francisco, J.S.
Journal of Physical Chemistry A, vol. 106, pp. 3191-3196. | Journal Article
 
Metal ion binding: An electronic structure study of M+(dimethyl ether)n, M = Cu, Ag, and Au and (n = 1-4), complexes
Feller, D. and Dixon, D.A.
Journal of Physical Chemistry A, vol. 106, pp. 5136-5143. | Journal Article
 
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. and Schwenke, D.W.
Journal of Physical Chemistry A, vol. 106, pp. 2727-2747. | Journal Article
 
Promise and challenge of high-performance computing, with examples from molecular modelling
Dunning Jr., T.H.⋅Harrison, R.J.⋅Feller, D. and Xantheas, S.S.
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, vol. 360, pp. 1079-1105. | Journal Article
2001
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. and Wagner, A.F.
Journal of Physical Chemistry A, vol. 105, pp. 2-4. | Journal Article
 
Extended benchmark studies of coupled cluster theory through triple excitations
Feller, D. and Dixon, D.A.
Journal of Chemical Physics, vol. 115, pp. 3484-3496. | Journal Article
 
Heats of formation and ionization energies of NHx, x=0-3
Dixon, D.A.⋅Feller, D. and Peterson, K.A.
Journal of Chemical Physics, vol. 115, pp. 2576-2581. | Journal Article
2000
A CCSDT study of the effects of higher order correlation on spectroscopic constants. I. First row diatomic hydrides
Feller, D. and Sordo, J.A.
Journal of Chemical Physics, vol. 112, pp. 5604-5610. | Journal Article
 
A complete basis set estimate of cation-? bond strengths: Na+(ethylene) and Na+(benzene)
Feller, D.
Chemical Physics Letters, vol. 322, pp. 543-548. | Journal Article
 
Barrier for the H2CO?H2+CO reaction: a discrepancy between high-level electronic structure calculations and experiment
Feller, D.⋅Dupuis, M. and Garrett, B.C.
Journal of Chemical Physics, vol. 113, pp. 218-226. | Journal Article
 
Binding enthalpies for alkali cation-benzene complexes revisited
Feller, D.⋅Dixon, D.A. and Nicholas, J.B.
Journal of Physical Chemistry A, vol. 104, pp. 11414-11419. | Journal Article
 
Estimating the strength of the water/single-layer graphite interaction
Feller, D. and Jordan, K.D.
Journal of Physical Chemistry A, vol. 104, pp. 9971-9975. | Journal Article
 
Molecular Dynamics Study of Water-Benzene Interactions at the Liquid/Vapor Interface of Water
Dang, L.X. and Feller, D.
Journal of Physical Chemistry B, vol. 104, pp. 4403-4407. | Journal Article
 
Novel binding modes in tetramethoxycalix[4]arene: Implications for ligand design
Hay, B.P.⋅Nicholas, J.B. and Feller, D.
Journal of the American Chemical Society, vol. 122, pp. 10083-10089. | Journal Article
 
Performance of CCSDT for diatomic dissociation energies
Feller, D. and Sordo, J.A.
Journal of Chemical Physics, vol. 113, pp. 485-493. | Journal Article
 
Predicting the heats of formation of model hydrocarbons up to benzene
Feller, D. and Dixon, D.A.
Journal of Physical Chemistry A, vol. 104, pp. 3048-3056. | Journal Article
 
The molecular structure and ionization potential of Si2: The role of the excited states in the photoionization of Si2
Dixon, D.A.⋅Feller, D.⋅Peterson, K.A. and Gole, J.L.
Journal of Physical Chemistry A, vol. 104, pp. 2326-2332. | Journal Article
 
Theoretical conformational analysis of thiacrown macrocycles
Hill, S.E. and Feller, D.
Journal of Physical Chemistry A, vol. 104, pp. 652-660. | Journal Article
 
Theoretical determination of the heats of formation of furan, tetrahydrofuran, THF-2-yl, and THF-3-yl
Feller, D. and Franz, J.A.
Journal of Physical Chemistry A, vol. 104, pp. 9017-9025. | Journal Article
 
Theoretical study of cation/ether complexes: 15-Crown-5 and its alkali metal complexes
Hill, S.E. and Feller, D.
International Journal of Mass Spectrometry, vol. 201, pp. 41-58. | Journal Article
1999
Ab initio study of the Wolff rearrangement of C6H4O intermediate in the gas phase
Borisov, Yu.A.⋅Garrett, B.C. and Feller, D.
Russian Chemical Bulletin, vol. 48, pp. 1642-1646. | Journal Article
 
A comparison of techniques for predicting higher order correlation effects: Diatomic dissociation energies
Feller, D.
Journal of Chemical Physics, vol. 111, pp. 4373-4382. | Journal Article