186 Publications (Page 5 of 8)
1996
The role of databases in support of computational chemistry calculationsFeller, D.Journal of Computational Chemistry, vol. 17, pp. 1571-1586.
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The structure and binding energy of K+-ether complexes: A comparison of MP2, RI-MP2, and density functional methodsFeller, D.⋅Edoardo⋅Aprà⋅Nichols, J.A. and Bernholdt, D.E.Journal of Chemical Physics, vol. 105, pp. 1940-1950.
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Towards a confirmation of theoretical predictions of selected spectroscopic constants for the D 1? state of PNDe Brouckère, G.⋅Feller, D.⋅Le Floch, A.C.⋅Melen, F.⋅Dubois, I. and Bredhol, H.Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 29, pp. 6069-6074.
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1995
An extended basis set ab initio study of alkali metal cation-water clustersFeller, D.⋅Glendening, E.D.⋅Woon, D.E. and Feyereisen, M.W.The Journal of Chemical Physics, vol. 103, pp. 3526-3542.
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Cation-water interactions. The M+(H2O)n clusters for alkali metals, M = Li, Na, K, Rb, and CsGlendening, E.D. and Feller, D.Journal of physical chemistry, vol. 99, pp. 3060-3067.
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Configuration interaction calculations on the p2 molecule: Iii. spectroscopic properties of the a1?g state, the a1?g-x1?+g transition bands and a comparison with the results for the x1?+g, a3?+u and b3?2, g states and related transition bandsBrouckère, G.D. and Feller, D.Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 28, pp. 3135-3145.
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Configuration interaction calculations on the p2molecule: II. spectroscopic properties of the b3p2, gstate the b2p2, g?a3s+utransition bands and the a3s+ustate revisitedDe Brouckere, G. and Feller, D.Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 28, pp. 1393-1410.
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The dipole moment and magnetic hyperfine properties of the excited A 2?+(3s?) Rydberg state of nitric oxideGlendening, E.D.⋅Feller, D.⋅Peterson, K.A.⋅McCullough Jr., E.A. and Miller, R.J.The Journal of Chemical Physics, vol. 103, pp. 3517-3525.
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1994
An Ab Initio Investigation of the Structure and Alkali Metal Cation Selectivity of 18-Crown-6Glendening, E.D.⋅Feller, D. and Thompson, M.A.Journal of the American Chemical Society, vol. 116, pp. 10657-10669.
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An extended basis set ab initio study of Li+(H 2O)n, n=1-6Feller, D.⋅Glendening, E.D.⋅Kendall, R.A. and Peterson, K.A.The Journal of Chemical Physics, vol. 100, pp. 4981-4997.
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Comment on the hyperfine structure of the X2? ground state of nitric oxideMiller, R.J. and Feller, D.Journal of Physical Chemistry, vol. 98, pp. 10375.
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Computational proxies: modeling scientific applications in object databasesCushing, Judith B.⋅Maier, David⋅Rao, Meenakshi⋅Abel, Don⋅Feller, David and DeVaney, D.Michael(pp. 196-206)
Configuration interaction calculations on the p2 molecule: I. potential energy curves of the x1?+g and a3?+u states of p2; spectroscopic propertiesBrouckere, G.D.⋅Feller, D. and Brion, J.Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 27, pp. 1657-1670.
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Object data models for shared molecular structuresMaier, David⋅Cushing, Judith Bayard⋅Hansen, David M.⋅Purvis III, George D.⋅Bair, Raymond A.⋅DeVaney, D.Michael⋅Feller, David F. and Thompson, Mark A.(pp. 32-44)
The nature of K+/crown ether interactions: A hybrid quantum mechanical-molecular mechanical studyThompson, M.A.⋅Giendening, E.D. and Feller, D.Journal of Physical Chemistry, vol. 98, pp. 10465-10476.
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1993
Ab initio study of hydrogen bonding in the phenol?water systemFeller, D. and Feyereisen, M.W.Journal of Computational Chemistry, vol. 14, pp. 1027-1035.
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A comparison of unrestricted Hartree-Fock- and restricted open-shell Hartree-Fock-based methods for determining the magnetic hyperfine parameters of NO (X 2?)Feller, D.⋅Glendening, E.D.⋅McCullough Jr., E.A. and Miller, R.J.The Journal of Chemical Physics, vol. 99, pp. 2829-2840.
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Configuration interaction calculations on the x1 sigma+ ground state and low-lying a1 pi and1 delta excited states of the PN molecule. II. potential energy curves of the a1 pi and1 delta excited states of PN and spectroscopic propertiesBrouckère, G.D.⋅Feller, D. and Koot, J.J.A.Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 26, pp. 1915-1934.
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The use of systematic sequences of wave functions for estimating the complete basis set, full configuration interaction limit in waterFeller, D.The Journal of Chemical Physics, vol. 98, pp. 7059-7071.
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Valence electron momentum distributions of the hydrogen halides. I. Comparison of EMS measurements and calculations using Hartree-Fock limit and configuration interaction wavefunctions for hydrogen fluoride.Hollebone, B.P.⋅Zheng, Y.⋅Brion, C.E.⋅Davidson, E.R. and Feller, D.Chemical Physics, vol. 171, pp. 303-317.
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1992
Application of systematic sequences of wave functions to the water dimerFeller, D.The Journal of Chemical Physics, vol. 96, pp. 6104-6114.
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Configuration interaction calculations on the x1?+ground state and low-lying a1? and1? excited states of the pn molecule: I. potential energy curve of the x1?+state of PN. miscellaneous spectroscopic observablesDe Brouckère, G.⋅Feller, D.⋅Koot, J.J. and Berthier, G.Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 25, pp. 4433-4445.
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Exploiting regularity in systematic sequences of wavefunctions which approach the full CI limitCave, R.J.⋅Xantheas, S.S. and Feller, D.Theoretica Chimica Acta, vol. 83, pp. 31-55.
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Theoretical and neon matrix electron spin resonance studies of the methanol cation: CH3OH+, CH3OD+, CH 2DOH+, and 13CH3OH+KNIGHT, LB⋅Knight Jr., L.B.⋅KERR, K⋅Kerr, K.⋅VILLANUEVA, M⋅Villanueva, M.⋅Mckinley, Aj⋅McKinley, A.J.⋅Feller, D. and FELLER, DThe Journal of Chemical Physics, vol. 97, pp. 5363-5376.
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1991
Molecular orbital studies of hyperfine coupling constants in the H2CN and H(HO)CN radicalsChipman, D.M.⋅Carmichael, I. and Feller, D.Journal of Physical Chemistry, vol. 95, pp. 4702-4708.
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