186 Publications (Page 5 of 8)
1996
The role of databases in support of computational chemistry calculations
Feller, D.
Journal of Computational Chemistry, vol. 17, pp. 1571-1586. | Journal Article
 
The structure and binding energy of K+-ether complexes: A comparison of MP2, RI-MP2, and density functional methods
Feller, D.⋅Edoardo⋅Aprà⋅Nichols, J.A. and Bernholdt, D.E.
Journal of Chemical Physics, vol. 105, pp. 1940-1950. | Journal Article
 
Towards a confirmation of theoretical predictions of selected spectroscopic constants for the D 1? state of PN
De 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. | Journal Article
1995
An extended basis set ab initio study of alkali metal cation-water clusters
Feller, D.⋅Glendening, E.D.⋅Woon, D.E. and Feyereisen, M.W.
The Journal of Chemical Physics, vol. 103, pp. 3526-3542. | Journal Article
 
Cation-water interactions. The M+(H2O)n clusters for alkali metals, M = Li, Na, K, Rb, and Cs
Glendening, E.D. and Feller, D.
Journal of physical chemistry, vol. 99, pp. 3060-3067. | Journal Article
 
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 bands
Brouckère, G.D. and Feller, D.
Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 28, pp. 3135-3145. | Journal Article
 
Configuration interaction calculations on the p2molecule: II. spectroscopic properties of the b3p2, gstate the b2p2, g?a3s+utransition bands and the a3s+ustate revisited
De Brouckere, G. and Feller, D.
Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 28, pp. 1393-1410. | Journal Article
 
The dipole moment and magnetic hyperfine properties of the excited A 2?+(3s?) Rydberg state of nitric oxide
Glendening, 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. | Journal Article
1994
An Ab Initio Investigation of the Structure and Alkali Metal Cation Selectivity of 18-Crown-6
Glendening, E.D.⋅Feller, D. and Thompson, M.A.
Journal of the American Chemical Society, vol. 116, pp. 10657-10669. | Journal Article
 
An extended basis set ab initio study of Li+(H 2O)n, n=1-6
Feller, D.⋅Glendening, E.D.⋅Kendall, R.A. and Peterson, K.A.
The Journal of Chemical Physics, vol. 100, pp. 4981-4997. | Journal Article
 
Comment on the hyperfine structure of the X2? ground state of nitric oxide
Miller, R.J. and Feller, D.
Journal of Physical Chemistry, vol. 98, pp. 10375. | Journal Article
 
Computational proxies: modeling scientific applications in object databases
Cushing, 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 properties
Brouckere, G.D.⋅Feller, D. and Brion, J.
Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 27, pp. 1657-1670. | Journal Article
 
Object data models for shared molecular structures
Maier, 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 study
Thompson, M.A.⋅Giendening, E.D. and Feller, D.
Journal of Physical Chemistry, vol. 98, pp. 10465-10476. | Journal Article
1993
Ab initio study of hydrogen bonding in the phenol?water system
Feller, D. and Feyereisen, M.W.
Journal of Computational Chemistry, vol. 14, pp. 1027-1035. | Journal Article
 
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. | Journal Article
 
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 properties
Brouckère, G.D.⋅Feller, D. and Koot, J.J.A.
Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 26, pp. 1915-1934. | Journal Article
 
The use of systematic sequences of wave functions for estimating the complete basis set, full configuration interaction limit in water
Feller, D.
The Journal of Chemical Physics, vol. 98, pp. 7059-7071. | Journal Article
 
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. | Journal Article
1992
Application of systematic sequences of wave functions to the water dimer
Feller, D.
The Journal of Chemical Physics, vol. 96, pp. 6104-6114. | Journal Article
 
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 observables
De Brouckère, G.⋅Feller, D.⋅Koot, J.J. and Berthier, G.
Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 25, pp. 4433-4445. | Journal Article
 
Exploiting regularity in systematic sequences of wavefunctions which approach the full CI limit
Cave, R.J.⋅Xantheas, S.S. and Feller, D.
Theoretica Chimica Acta, vol. 83, pp. 31-55. | Journal Article
 
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, D
The Journal of Chemical Physics, vol. 97, pp. 5363-5376. | Journal Article
1991
Molecular orbital studies of hyperfine coupling constants in the H2CN and H(HO)CN radicals
Chipman, D.M.⋅Carmichael, I. and Feller, D.
Journal of Physical Chemistry, vol. 95, pp. 4702-4708. | Journal Article