186 Publications (Page 7 of 8)
1985
Theoretical investigations of the electronic states of porphyrins. IV. Low?lying electronic states of bisammineporphinatoiron(II)Rawlings, D.C.⋅Gouterman, M.⋅Davidson, E.R. and Feller, D.International Journal of Quantum Chemistry, vol. 28, pp. 797-822.
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1984
Ab Initio Calculation of the Transition State for the Cope RearrangementOsamura, Y.⋅Kato, S.⋅Morokuma, K.⋅Feller, D.⋅Davidson, E.R. and Borden, W.T.Journal of the American Chemical Society, vol. 106, pp. 3362-3363.
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Allylic Resonance?When Is It Unimportant?Feller, D.⋅Davidson, E.R. and Borden, W.T.Journal of the American Chemical Society, vol. 106, pp. 2513-2519.
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ESR and ab initio theoretical studies of the cation radicals 12C216O2+, 12,13C216O2+, 13C216O2+...Knight Jr., L.B.⋅Steadman, J.⋅Miller, P.K.⋅Bowman, D.E.⋅Davidson, E.R. and Feller, D.The Journal of Chemical Physics, vol. 80, pp. 4593-4604.
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Experimental Evidence for a C2v (2B1) Ground-State Structure of the Methane Cation Radical: ESR and ah Initio CI Investigations of CH4+ and CD2H2+ in Neon Matrices at 4 KKnight, L.B.⋅Steadman, J.⋅Feller, D. and Davidson, E.R.Journal of the American Chemical Society, vol. 106, pp. 3700-3701.
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Molecular properties of waterDavidson, E.R. and Feller, D.Chemical Physics Letters, vol. 104, pp. 54-58.
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Why is there a molecular relativistic effect?Katriel, J.⋅Feller, D. and Davidson, E.R.International Journal of Quantum Chemistry, vol. 26, pp. 489-495.
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1983
Ab-initio calculation of the zero-field splitting parameters of vinylmethyleneFeller, D.⋅Borden, W.T. and Davidson, E.R.Journal of Physical Chemistry, vol. 87, pp. 4833-4839.
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Ab Initio CI Calculations of the Energy Difference between Trimethylenemethane and ButadieneFeller, D.⋅Davidson, E.R. and Borden, W.T.Israel Journal of Chemistry, vol. 23, pp. 105-108.
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Ab initio configuration interaction calculations of the hyperfine structure in small radicalsFeller, D. and Davidson, E.R.The Journal of Chemical Physics, vol. 80, pp. 1006-1017.
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Ab Initio Study of m-BenzoquinodimethaneHato, S.⋅Morokuma, K.⋅Feller, D.⋅Davidson, E.R. and Borden, W.T.Journal of the American Chemical Society, vol. 105, pp. 1791-1795.
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A multiconfigurational self-consistent field study of the D2h dissociation of excited-state ethyleneFeller, D. and Davidson, E.R.Journal of Physical Chemistry, vol. 87, pp. 2721-2722.
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Can any information about reaction paths be obtained from the reduced mass?Daasch, W.R.⋅Werden, S.⋅Feller, D. and Davidson, E.R.Journal of Molecular Structure: THEOCHEM, vol. 103, pp. 177-181.
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MCSCF/CI Investigation of the Low-Lying Potential Energy Surfaces of the Formyloxyl Radical, HCO2Feller, D.⋅Huyser, E.S. and Borden, W.T.Journal of the American Chemical Society, vol. 105, pp. 1459-1466.
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When Is Allylic Resonance Unimportant?Feller, D.⋅Davidson, E.R. and Borden, W.T.Journal of the American Chemical Society, vol. 105, pp. 3347-3348.
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1982
Ab initio calculation of the properties and the geometry of the lowest triplet state of pyrazineEllenbogen, J.C.⋅Feller, D. and Davidson, E.R.Journal of Physical Chemistry, vol. 86, pp. 1583-1588.
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Ab Initio Calculations of the Relative Energies of Triplet 2,4-Dimethylenecyclobutane-1,3-diyl and Singlet 2,4-Dimethylenebicyclo[1.1.0]butaneFeller, D.⋅Davidson, E.R. and Borden, W.T.Journal of the American Chemical Society, vol. 104, pp. 1216-1218.
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A theoretical determination of the electron affinity of methyleneFeller, D.⋅McMurchie, L.E.⋅Borden, W.T. and Davidson, E.R.The Journal of Chemical Physics, vol. 77, pp. 6134-6143.
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A Theoretical Study of the Acetaldehyde-Derived RadicalHuyser, E.S.⋅Feller, D.⋅Borden, W.T. and Davidson, E.R.Journal of the American Chemical Society, vol. 104, pp. 2956-2959.
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Concerted Dihydrogen Exchange between Ethane and Ethylene. SCF and FORS Calculations of the BarrierFeller, D.F.⋅Schmidt, M.W. and Ruedenberg, K.Journal of the American Chemical Society, vol. 104, pp. 960-967.
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Potential Surface for the Methylenecyclopropane RearrangementFeller, D.⋅Tanaka, K.⋅Davidson, E.R. and Borden, W.T.Journal of the American Chemical Society, vol. 104, pp. 967-972.
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RHF and two-configuration SCF calculations are inappropriate for conjugated diradicalsBorden, W.T.⋅Davidson, E.R. and Feller, D.Tetrahedron, vol. 38, pp. 737-739.
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1981
An approximation to frozen natural orbitals through the use of the Hartree-Fock exchange potentialFeller, D. and Davidson, E.R.The Journal of Chemical Physics, vol. 74, pp. 3977-3979.
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Calculation of zero field splitting parameters for trimethylenemethaneFeller, D.⋅Borden, W.T. and Davidson, E.R.The Journal of Chemical Physics, vol. 74, pp. 2256-2259.
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Theoretical Study of Concerted vs. Stepwise Fragmentation of 2-Carbena-1,3-dioxolaneFeller, D.⋅Davidson, E.R. and Borden, W.T.Journal of the American Chemical Society, vol. 103, pp. 2558-2560.
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