Bibliography
Articles
- Davidson , E. R. 1960 . First excited IΣ+ g state of H2. A double minimum problem . J. chem. Phys. , 33 : 1577
- Davidson , E. R. 1961 . Comparison of theoretical calculations on diatomic molecules with experiment. . J. chem. Phys. , 34 : 1240
- Davidson , E. R. 1961 . First excited IΣ+ g state of the hydrogen molecule . J. chem. Phys. , 35 : 1189
- Davidson , E. R. 1962 . Potential curves of H2 − . J. chem. Phys. , 36 : 1080
- Davidson , E. R. 1962 . Ground state potential energy of diatomic molecules . J. chem. Phys. , 36 : 2527
- Davidson , E. R. and Jones , L. L. 1962 . Correlation splitting in the hydrogen molecule . J. chem. Phys , 37 : 1918
- Davidson , E. R. 1962 . Natural expansion of exact wavefunctions. I. Method . J. chem. Phys. , 37 : 577
- Davidson , E. R. and Jones , L. L. 1962 . Direct product representation of wavefunctions . J. chem. Phys. , 37 : 1616
- Davidson , E. R. and Jones , L. L. 1963 . Natural expansions of exact wave functions. II. The hydrogen molecule ground state . J. chem. Phys. , 39 : 2966
- Davidson , E. R. 1963 . Natural expansions of exact wavefunctions. III. The helium atomic ground state . J. chem. Phys. , 39 : 875
- Davidson , E. R. 1964 . Single-configuration calculations on excited states of helium . J. chem. Phys. , 41 : 656
- Davidson , E. R. 1965 . On derivations of the uncertainty principle . J. chem. Phys. , 42 : 1461
- Stewart , R. F. , Davidson , E. R. and Simpson , W. T. 1965 . Coherent X-ray scattering for the hydrogen atom in the hydrogen molecule . J. chem. Phys. , 42 : 3175
- Davidson , E. R. 1965 . Single-configuration calculations on the excited states of helium II . J. chem. Phys. , 42 : 4199
- Wright , W. H. and Davidson , E. R. 1965 . The Is3d3IIg state of the hydrogen molecule . J. chem. Phys. , 43 : 840
- Wakefield , C. B. and Davidson , E. R. 1965 . Some triplet states of the hydrogen molecule . J. chon. Phys. , 43 : 834
- Rothenberg , S. and Davidson , E. R. 1965 . Hydrogen molecule excited states: IIIg . J. chem. Phys. , 44 : 730
- Rothenberg , S. and Davidson , E. R. 1966 . Natural orbitals for hydrogen molecule excited states . J. chem. Phys. , 45 : 2560
- Bender , C. F. and Davidson , E. R. 1966 . A natural orbital based energy calculation for HeH and LiH . J. phys. Chem. , 70 : 2675
- Rothenberg , S. and Davidson , E. R. 1967 . Theoretical intensities for the XIΣ+ g-mpIIIu, transitions of H2, a study of the Franck-Condon principle . J. molec. Spectrosc. , 22 : 1
- Matsumoto , G. H. , Bender , C. F. and Davidson , E. R. 1967 . Interaction energy of two ground state helium atoms at small internuclear distances . J. chem. Phys. , 46 : 402
- Bender , C. F. and Davidson , E. R. 1967 . Electronic structure of the B2 molecule . J. chem. Phys. , 46 : 3313
- Davidson , E. R. 1967 . Electronic population analysis of molecular wavefunctions . J. chem. Phys. , 46 : 3320
- Bender , C. F. and Davidson , E. R. 1967 . Correlation energy and molecular properties of hydrogen fluoride . J. chem. Phys. , 47 : 360
- Bender , C. F. and Davidson , E. R. 1967 . A theoretical calculation of the potential curves of the Be2 molecule . J. chem. Phys. , 47 : 4972
- Davidson , E. R. 1968 . On the calculation of natural orbitals and wavefunctions by perturbation theory . J. chem. Phys. , 48 : 3169
- Chang , S. Y. , Davidson , E. R. and Vincow , G. 1968 . Theory of the proton hyperfine splittings of Pi-electron free radicals. I. The CH fragment . J. chem. Phys. , 49 : 529
- Chan , A. C. H. and Davidson , E. R. 1968 . A theoretical study of the BeH molecule . J. chem. Phys. , 49 : 727
- Davidson , E. R. and Bender , C. F. 1968 . Correlation energy calculations and unitary transformations for LiH . J. chem. Phys. , 49 : 465
- Bender , C. F. , Davidson , E. R. and Peat , F. D. 1968 . The application of geminal methods to molecular calculations . Phys. Rev. , 174 : 75
- Bender , C. F. and Davidson , E. R. 1968 . A theoretical study of the LiH molecule . J. chem. Phys. , 49 : 4222
- Bender , C. F. and Davidson , E. R. 1968 . A theoretical study of several electronic states of the hydrogen fluoride molecule . J. chem. Phys. , 49 : 4989
- Davidson , E. R. 1969 . Linear inequalities for density matrices . J. math. Phys. , 10 : 725
- Bender , C. F. and Davidson , E. R. 1969 . Unitary transformations and pair energies . Chem. Phys. Lett. , 3 : 33
- Bender , C. F. and Davidson , E. R. 1969 . Studies in configuration interaction: the first row diatomic hydrides . Phys. Rev. , 183 : 23
- Nesbet , R. K. , Barr , T. L. and Davidson , E. R. 1969 . Correlation energy of the neon atom . Chem. Phys. Lett. , 4 : 203
- Davidson , E. R. 1970 . An uncertainty principle for ensembles . Phys. Rev. A , 1 : 30
- Barr , T. L. and Davidson , E. R. 1970 . Nature of the configuration interaction method in ah initio calculations. I. Ne ground state . Phys. Rev. A , 1 : 644
- Chang , S. Y. , Davidson , E. R. and Vincow , G. 1970 . Theory of the hyperfine splittings of Pi-electron free radicals, II. Nonempirical calculations of methyl radical (planar) . J. chem. Phys. , 52 : 1740
- Chan , A. C. H. and Davidson , E. R. 1970 . Theoretical study of the MgH molecule . J. chem. Phys. , 52 : 4108
- Siu , A. K. Q. and Davidson , E. R. 1970 . A study of the ground state wavefunction of CO . Int. J. quantum Chem. , 4 : 223
- Chang , S. Y. , Davidson , E. R. and Vincow , G. 1970 . Theory of hyperfine splittings of Pi-electron free radicals. III. Methyl radical in a pyramidal configuration: temperature dependence of the hyperfine splittings . J. chem. Phys. , 52 : 5596
- Poling , S. M. , Davidson , E. R. and Vincow , G. 1971 . Calculations of the hyperfine splittings of CH. Cusp constraint of a wavefunction . J. chem. Phys. , 54 : 3005
- Vincow , G. , Chang , S. Y. and Davidson , E. R. 1971 . Theory of the hyperfine splittings of Pi-electron free radicals. IV. Dipolar hyperfine tensors of methyl radical . J. chem. Phys. , 54 : 4121
- Davidson , E. R. and Bender , C. F. 1972 . Unitary transformations and pair energies. III. Relation to perturbation theory . J. chem. Phys. , 56 : 4334
- Davidson , E. R. 1972 . Natural orbitals . Adv. quantum Chem. , 6 : 235
- Davidson , E. R. 1972 . Properties and uses of natural orbitals . Rev. mod. Phys. , 44 : 451
- Davidson , E. R. 1972 . Selection of the proper canonical Roothaan-Hartree-Fock orbitals for particular applications. I. Theory . J. chem. Phys. , 57 1999
- Elbert , S. T. , Langhoff , S. R. and Davidson , E. R. 1972 . Selection of proper canonical orbitals. II. Water . J. chem. Phys. , 57 : 2005
- Mcrae , W. B. and Davidson , E. R. 1972 . Linear inequalities for density matrices. II . J. math. Phys. , 13 : 1527
- Langhoff , S. R. and Davidson , E. R. 1973 . An ab initio calculation of the spin dipole-dipole parameters for methylene . Int. J. quantum Chem. , 7 : 759
- Stenkamp , L. Z. and Davidson , E. R. 1973 . An ICSCF investigation of Walsh's rules . Theo. Chim. Acta , 30 : 283
- Schaffer , A. M. , Gouterman , M. and Davidson , E. R. 1973 . Porphyrins XXVIII: extended Hückel calculations on metal phthalocyanines and tetrazaporphins . Theo. Chim. Acta. , 30 : 9
- Langhoff , S. , Elbert , S. T. and Davidson , E. R. 1973 . A configuration interaction study of the spin dipole-dipole parameters for formaldehyde and methylene . Int. J. quantum Chem. , 7 : 999
- Davidson , E. R. 1973 . Spin-restricted open-shell self-consistent-field theory . Chem. Phys. Lett. , 21 : 565
- Mcrae , W. B. and Davidson , E. R. 1973 . An algorithm for the extreme rays of a pointed convex polyhedral cone . SIAM J. Computing , 2 : 281
- Davidson , E. R. 1974 . Matrix elements for spin-adapted configurations . Int. J. quantum Chem. , 8 : 83
- Langhoff , S. and Davidson , E. R. 1974 . Configuration interaction calculation on the nitrogen molecule . Int. J. quantum Chem. , 8 : 61
- Elmert , S. T. and Davidson , E. R. 1974 . Evaluation of electron repulsion integrals over Gaussian lobe basis functions . J. comput. Phys. , 16 : 391
- Elbert , S. T. and Davidson , E. R. 1974 . Ah initio Calculations on urea . Int. J. quantum Chem. , 8 : 857
- Jackels , C. F. and Davidson , E. R. 1974 . Equivalence restricted open-shell SCF theory . Int. J. quantum Chem. , 8 : 707
- Langhoff , S. R. , Elmert , S. T. , Jackels , C. F. and Davidson , E. R. 1974 . The IA1π → π∗ state of formaldahyde . Chem. Phys. Lett. , 29 : 247
- Langhoff , S. R. , Davidson , E. R. , Gouterman , M. , Leenstra , W. R. and Kwiram , A. L. 1975 . Zero-field splitting of the triplet state of porphyrine II . J. chem. Phys. , 62 : 169
- Davidson , E. R. 1975 . The use of double cosets in constructing integrals over symmetry orbitals . J. chem. Phys. , 62 : 400
- Davidson , E. R. 1975 . The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices . J. comput. Phys. , 17 : 87
- Munch , D. and Davidson , E. R. 1975 . Non-relativistic configuration interaction calculations for the ground state of the vandadium atom . J. chem. Phys. , 63 : 980
- Marcellus , D. , Davidson , E. R. and Kwiram , A. L. 1975 . Mechanisms of spin transmission: isotopic hyperfine interactions . Chem. Phys. Lett. , 33 : 522
- Warner , I. M. , Callis , J. B. , Davidson , E. R. and Christian , G. D. 1975 . Fluorescence analysis: a new approach . Analytical Lett. , 8 : 665
- Jackels , C. F. and Davidson , E. R. 1975 . A configuration interaction study of the ground state molecular properties of NO2 . J. chem. Phys. , 63 : 4672
- Langhoff , S. R. , Davidson , E. R. and Kern , C. W. 1975 . Ab initio study of the zero field splitting parameters of 3B1u benzene . J. chem. Phys. , 63 : 4800
- Davidson , E. R. and Borden , W. T. 1976 . Configuration interaction calculations for IE′ trimethyl-enemethane . J. chem. Phys. , 64 : 663
- Davidson , E. R. and Fain , S. C. Jr. 1976 . Alloy work functions: extended Hückel calculations for Ag-Au and Cu-Au clusters . J. vac. sci. Technol. , 13 : 209
- Jackels , C. F. and Davidson , E. R. 1976 . The two lowest energy 2A states of NO:2 . J. chem. Phys. , 64 : 2908
- Langhoff , S. R. and Davidson , E. R. 1976 . Ab initio evaluation of the fine structure and phosphorescent lifetime of the 3A2(π → π∗) state of formaldehyde . J. chem. Phys. , 64 : 4699
- Hsu , H. L. , Davidson , E. R. and Pitzer , R. M. 1976 . An SCF method for hole states . J. chem. Phys. , 65 : 609
- Jackels , S. C. , Davidson , E. R. and Rose , N. J. 1976 . A crystal field model for calculating Mossbauer quadru-pole splittings of iron complexes. Application to pseudo-D3 and pseudo-D2h low spin ferrous complexes . J. Am. chem. Soc. , 98 : 5826
- Warner , I. M. , Callis , J. B. , Davidson , E. R. and Christian , G. D. 1976 . Multicomponent analysis in clinical chemistry using rapid scanning fluorescence spectroscopy . J. clinical Chem. , 22 : 1483
- Davidson , E. R. and Stenkamp , L. Z. 1976 . SCF methods for excited states . Int. J. quantum Chem. Symp. , 10 : 21
- Jackels , C. F. and Davidson , E. R. 1976 . An ah initio potential energy surface study of several electronic states of NO2 . J. chem. Phys. , 65 : 2941
- Davidson , E. R. 1977 . The global topology of triatomic potential surfaces . J. Am. chem. Soc. , 99 : 397
- Stenkamp , L. Z. and Davidson , E. R. 1977 . An ab initio study of formamide . Theor. Chim. Acta , 44 : 405 (Berl.)
- Davidson , E. R. and Borden , W. T. 1977 . Some aspects of the potential surface for singlet trimeth-ylenemethane . J. Am. chem. Soc. , 99 : 2053
- Borden , W. T. and Davidson , E. R. 1977 . Effects of electron repulsion in conjugated hydrocarbon diradicals . J. Am. chem. Soc. , 99 : 4587
- Mcmurchie , L. E. and Davidson , E. R. 1977 . Configuration interaction calculations on the planar I(π,π∗′) state of ethylene . J. chem. Phys. , 66 : 2959
- Warner , I. M. , Callis , J. B. , Christian , G. D. and Davidson , E. R. 1977 . Analysis of multicomponent fluorescence data . Anal. Chem. , 49 : 564
- Bender , C. F. , Mckoy , V. and Davidson , E. R. 1977 . An SCF stabilization approach to excited states embedded in the continuum . J. chem. Phys. , 67 : 2178
- Davidson , E. R. and Borden , W. T. 1977 . The potential surface for planar cyclopropenyl radical and anion . J. chem. Phys. , 67 : 2191
- Martin , R. L. and Davidson , E. R. 1977 . Correlation states in the valence XPS spectrum of ethylene . Chem. Phys. Lett. , 51 : 237
- Martin , R. L. and Davidson , E. R. 1977 . Halogen atomic and diatomic 1 s hole states . Phys. Rev. A , 16 : 1341
- Warner , I. M. , Davidson , E. R. and Christian , G. D. 1977 . Quantitative analysis of multicomponent fluorescence data by the methods of least squares and non-negative least-sum of errors . Analytical Chem. , 49 : 2155
- Davidson , E. R. and Silver , D. W. 1977 . Size consistency in the dilute helium gas electronic structure . Chem. Phys. Lett. , 52 : 403
- Mcmurchie , L. E. and Davidson , E. R. 1977 . Singlet Rydberg states of ethylene . J. chem. Phys. , 67 : 5613
- Borden , W. T. , Davidson , E. R. and Hart , P. 1978 . The potential surfaces of the lowest singlet and triplet states of cyclobutadiene . J. Am. chem. Soc. , 100 : 388
- Rehr , J. J. , Stern , E. A. , Martin , R. L. and Davidson , E. R. 1978 . XAFS amplitudes-wavefunction relaxation and chemical effects . Phys. Rev. B , 17 : 560
- Mcmurchie , L. E. and Davidson , E. R. 1978 . One and two electron integrals over Cartesian Gaussian orbitals . J. comput. Phys. , 26 : 218
- Borden , W. T. , Davidson , E. R. , Andersen , N. H. , Denniston , A. D. and Epiotis , N. D. 1978 . Regarding the mechanism of CH bond acidification by sulfur . J. Am. chem. Soc. , 100 : 1604
- Nitzsche , L. E. and Davidson , E. R. 1978 . A perturbation theory calculation on the Iππ∗ state of formamide . J. chem. Phys. , 68 : 3103
- Martin , R. L. , Mcmurchie , L. E. and Davidson , E. R. 1978 . Transition moment closure tests for ethylene . Inter. J. quantum Chem. , 13 : 161
- Davidson , E. R. , Borden , W. T. and Smith , J. 1978 . The potential surface for 1, 3-dimethylenecyclobutadiene . J. Am. chem. Soc. , 100 : 3299
- Martin , R. L. , Davidson , E. R. , Banna , M. S. , Wallbank , B. , Frost , D. C. and Mcdowell , C. A. 1978 . The X-ray photoelectron spectrum of atomic sodium . J. chem. Phys. , 68 : 5006
- Martin , R. L. and Davidson , E. R. 1978 . Electronic structure of the sodium trimer . Moler. Phys. , 35 : 1713
- Ho , C.-N. , Christian , G. D. and Davidson , E. R. 1978 . The method of rank annihilation with applications to quantative analyses of multicomponent fluorescence data from the video fluorometer . Anal. Chem. , 50 : 1108
- Nitzsche , L. E. and Davidson , E. R. 1978 . Ah initio calculation of some vertical excitation energies of N-methyl acetamide . J. Am. chem. Soc. , 100 : 7201
- Davidson , E. R. and Bender , C. F. 1978 . Perturbation theory for multiconfiguration reference states . Chem. Phys. Lett. , 59 : 369
- Nitzsche , L. E. and Davidson , E. R. 1978 . Ab initio studies of the states of glyoxal and methyl glyoxal . Chem. Phys. Lett. , 58 : 171
- Volland , W. V. , Davidson , E. R. and Borden , W. T. 1979 . Effect of carbon atom pyramidalization on the bonding in ethylene . J. Am. chem. Soc. , 101 : 533
- Martin , R. L. , Davidson , E. R. and Eggers , D. F. 1979 . Ab initio theory of the polarizability and polarizability derivatives in H2S . Chem. Phys. , 38 : 341
- Tanaka , K. and Davidson , E. R. 1979 . A theoretical study on the potential surfaces of the lower electronic states of HCO . J. chem. Phys. , 70 : 2904
- Davidson , E. R. , Nitzsche , L. E. and Mcmurchie , L. E. 1979 . A modified H0 for Epstein-Nesbet Rayleigh-Schrodinger perturbation theory . Chem. Phys. Lett. , 62 : 467
- Borden , W. T. and Davidson , E. R. 1979 . Potential surfaces for the planar cyclopentadienyl radical and cation . Am. chem. Soc. , 101 : 3771
- Martin , R. L. , Daasch , W. R. and Davidson , E. R. 1979 . J. them. Phys. , 71 : 2375 An L2 calculation of the 1 s and 2 s photoionization cross sections of Ne
- Davidson , E. R. and Nitzsche , L. E. 1979 . Vertical excitation energy to the lowest Iππ∗ state of acrolein . J. Am. chem. Soc. , 101 : 6524
- Knight , L. B. , Martin , R. L. and Davidson , E. R. 1979 . ESR matrix isolation investigation of the aluminum hydride cation—AIH+ . J. chem. Phys. , 71 : 3991
- Feller , D. , Borden , W. T. and Davidson , E. R. 1979 . The singlet and triplet state rotational potential surfaces for dihydroxycarbene . J. chem. Phys. , 71 : 4987
- Feller , D. and Davidson , E. R. 1980 . A possible relativistic contribution to the singlet-triplet separation in methylene . Chem. Phys. Lett. , 69 : 201
- Feller , D. , Borden , W. T. and Davidson , E. R. 1980 . Dependence of the singlet-triplet splitting in hetero-substituted carbenes on the heteroatom electronegativity and conformation . Chem. Phys. Lett. , 71 : 22
- Bender , C. F. and Davidson , E. R. 1980 . Systematics of electronic states of the rare earth tri-halides . J. Inorg. Nuc. Chem. , 42 : 721
- Ho , C.-N. , Christian , G. D. and Davidson , E. R. 1980 . An application of the method of rank annihilation to fluorescent multicomponent mixtures of polynuclear aromatic hydrocarbons . Anal. Chem. , 52 : 1071
- Feller , D. , Borden , W. T. and Davidson , E. R. 1980 . A theoretical study of paths for decomposition and rearrangement of dihydroxycarbene . J. comput. Chem. , 1 : 158
- Rawlings , D. C. and Davidson , E. R. 1980 . On the electronic affinity of glyoxal and methyl glyoxal . J. chem. Phys. , 72 : 6808
- Borden , W. T. , Davidson , E. R. and Feller , D. 1980 . Potential surfaces for (NH)3 +2 . J. Am. chem. Soc. , 102 : 5302
- Davidson , E. R. , Ellenbogen , J. C. and Langhoff , S. R. 1980 . Ah initio calculation of the zero field splitting parameters of the 3A″ state of formaldehyde . J. chem. Phys. , 73 : 865
- Davidson , E. R. 1980 . Comments on the Kalamboukis tests of the Davidson algorithm . J. Phys. A: Math. Gen. , 13 : L179
- Borden , W. T. and Davidson , E. R. 1980 . The effect of through bond interaction on terminal methylene rotation in the tetramethylene diradical . J. Am. chem. Soc. , 102 : 5409
- Katriel , J. and Davidson , E. R. 1980 . Shellwise virial scaling: an approximation for atomic hole states . Int. J. quantum Chem. , 18 : 1049
- Knight , L. B. , Wise , M. B. , Childers , A. G. , Davidson , E. R. and Daasch , W. R. 1980 . The generation and ESR investigation of the BeF radical in rare gas matrices . J. chem. Phys. , 73 : 4198
- Mccurdy , C. W. , Rescigno , T. N. , Davidson , E. R. and Lauderdale , J. G. 1980 . Applicability of self-consistent field techniques based on the complex coordinate method to metastable electronic states . J. chem. Phys. , 73 : 3268
- Katriel , J. and Davidson , E. R. 1980 . Asymptotic behaviour of atomic and molecular wave-functions . Proc. Natl. Acad. Sci. , 77 : 4403
- Feller , D. , Katriel , J. and Davidson , E. R. 1980 . The cyclic isomer of CO2 . J. chem. Phys. , 73 : 4517
- Katriel , J. and Davidson , E. R. 1980 . The non-crossing rule: triply degenerate ground state geometries of CH4 + . Chem. Phys. Lett. , 76 : 259
- Davidson , E. R. , Feller , D. and Phillips , P. 1980 . Realativistic corrections for methylene . Chem. Phys. Lett. , 76 : 416
- Borden , W. T. and Davidson , E. R. 1980 . Why is tetra-tert-butylcyclobutadiene almost square? . J. Am. chem. Soc. , 102 : 7958
- Ho , C.-N. , Christian , G. D. and Davidson , E. R. 1981 . The method of simultaneous multicomponent rank annihilation and its application to multicomponent fluorescent data acquired by the video fluorometer . Anal. Chem. , 53 : 92
- Katriel , J. , Appellof , C. J. and Davidson , E. R. 1981 . On the mapping between local potentials and ground state densities . Int. J. quantum Chem. , 19 : 293
- Borden , W. T. and Davidson , E. R. 1981 . Theoretical studies of diradicals containing four pi electrons . Accounts Chem. Res. , 14 : 69
- Feller , D. , Borden , W. T. and Davidson , E. R. 1981 . Calculation of zero field splitting parameters for tri-methylenemethane . J. chem. Phys. , 74 : 2256
- Phillips , P. and Davidson , E. R. 1981 . The relativistic correction to the excitation energy of formaldehyde . Chem. Phys. Lett. , 78 : 230
- Feller , D. and Davidson , E. R. 1981 . An approximation to frozen natural orbitals through the use of the Hartree-Fock exchange potential . J. chem. Phys. , 74 : 3977
- Knight , L. B. , Wise , W. B. , Daasch , W. R. and Davidson , E. R. 1981 . Codeposition generation of BeCl in an argon matrix at 12°K: an ESR investigation . J. chem. Phys. , 74 : 4256
- Motten , A. G. , Davidson , E. R. and Kwiram , A. L. 1981 . Calculations of zero field splittings in pyridine derivatives . J. chem. Phys. , 75 : 2603
- Davidson , E. R. , Mcmurchie , L. E. and Day , S. J. 1981 . The Bk method: application to methylene . J. chem. Phys. , 74, 5491
- Feller , D. , Davidson , E. R. and Borden , W. T. 1981 . A theoretical study of concerted versus stepwise fragmentation of 2-carbena 1, 3-dioxolane . J. Am. chem. Soc. , 103 : 2558
- Appellof , C. J. and Davidson , E. R. 1981 . Multicomponent fluorescence analysis: strategies for analyzing data from video-fluorometric monitoring of HPLC effluents . Anal. Chem. , 53 : 2053
- Borden , W. T. , Davidson , E. R. and Feller , D. 1981 . The potential surface for the cyclobutadiene radical cation . J. Am. chem. Soc. , 103 : 5725
- Daasch , W. R. , Mcmurchie , L. E. and Davidson , E. R. 1981 . Molecular properties for pseudowavefunctions . Chem. Phys. Lett. , 84 : 9
- Davidson , E. R. , Ishikawa , Y. and Malli , G. L. 1981 . Validity of first-order perturbation theory for relativistic energy correction . Chem. Phys. Lett. , 84 : 226
- Davidson , E. R. 1981 . Qualitatively significant effects of electron correlation . Int. J. quantum Chem. Symp. , 15 : 65
- Mcmurchie , L. E. and Davidson , E. R. 1981 . Calculation of integrals over ab initio pseudopotential . J. comput. Phys. , 44 : 289
- Knight , L. B. Jr. , Wise , M. B. , Davidson , E. R. and Mcmurchie , L. E. 1982 . ESR investigation of matrix isolated B16O and B17O radicals: comparison of nuclear hyperfine structure and ab initio calculations . J. chem. Phys. , 76 : 126
- Phillips , P. and Davidson , E. R. 1982 . Many body perturbation theory and phosphorescence: application to CH2 . J. chem. Phys. , 76 : 516
- Borden , W. T. , Davidson , E. R. and Feller , D. 1982 . RHF and two-configuration SCF calculations are inappropriate for conjugated diradicals . Tetrahedron , 38 : 737
- Feller , D. , Tanaka , K. , Davidson , E. R. and Borden , W. T. 1982 . The potential surface for the methylenecyclopropane rearrangement . J. Am. chem. Soc. , 104 : 967
- Feller , D. , Davidson , E. R. and Borden , W. T. 1982 . Ab initio calculations of the relative energies of triplet 2.4-dimethylene-cyclobutane-1, 3 diyl and singlet, 2.4-dimethylenebicyclo[1.1.0]butane . J. Am. chem. Soc. , 104 : 1216
- Ellenbogen , J. C. , Feller , D. and Davidson , E. R. 1982 . Ab initio calculation of the properties and geometry of the lowest triplet state of pyrazine . J. phys Chem. , 86 : 1583
- Rawlings , D. C. , Davidson , E. R. and Gouterman , M. 1982 . Porphyrins 42. Ground and excited state calculations on the isomers of free base porphine and sirohydrochlorin . Theor. Chim. Acta. , 61 : 227
- Huyser , E. S. , Feller , D. , Borden , W. T. and Davidson , E. R. 1982 . A theoretical study of the acetaldehyde-derived radical . J. Am. chem. Soc. , 104 : 2956
- Iberle , K. and Davidson , E. R. 1982 . Integral dependent spin couplings in CI calculations . J. chem. Phys , 76 : 5385
- Phillips , P. and Davidson , E. R. 1982 . Interchange perturbation theory and phosphorescence: application to CH2O . J. phys. Chem. , 86 : 3729
- Daasch , W. R. , Davidson , E. R. and Hazi , A. V. 1982 . Oxygen K hole photoionization cross sections of CO2 . J. chem. Phys. , 76 : 6031
- Feller , D. , Mcmurchie , L. E. , Borden , W. T. and Davidson , E. R. 1982 . A theoretical determination of the electron affinity of methylene . J. chem. Phys. , 77 : 6134
- Appellof , C. and Davidson , E. R. 1983 . Three-dimensional rank annihilation for quantitative analysis . Anal. Chem. Acta , 146 : 91
- Phillips , P. and Davidson , E. R. 1983 . The chemical potential for harmonically interacting particles in a harmonic potential . Int. J. quantum Chem. , 23 : 185
- Kato , S. , Morokuma , K. , Feller , D. , Davidson , E. R. and Borden , W. T. 1983 . An ab initio study of m-benzoquinodimethane . J. Am. chem. Soc. , 105 : 1791
- Feller , D. , Huyser , E. S. , Borden , W. T. and Davidson , E. R. 1983 . An MCSCF/CI Investigation of the low-lying potential energy surfaces of the formyloxyl radical, HCO2 . J. Am. chem. Soc. , 105 : 1459
- Phillips , P. and Davidson , E. R. 1983 . Theory of the radiative lifetime of the 3B1 state of SO2 . J. Comput. Chem. , 4 : 337
- Feller , D. and Davidson , E. R. 1983 . Can any information about reaction paths be obtained from the reduced mass? Daasch, W. R., Werden, S. . J. mol. Struct.: Theochem , 103 : 177
- Feller , D. and Davidson , E. R. 1983 . An MCSCF study of the D2h dissociation of excited state ethylene . J. phys. Chem. , 87 : 2721
- Rawlings , D. C. and Davidson , E. R. 1983 . The Rayleigh-Schrodinger BK method applied to the lower electronic states of pyrrole . Chem. Phys. Lett. , 98 : 424
- Feller , D. , Davidson , E. R. and Borden , W. T. 1983 . When is allylic resonance unimportant? . J. Am. chem. Soc. , 105 : 3347
- Feller , D. , Borden , W. T. and Davidson , E. R. 1983 . Ab initio calculations of the energy difference between trimethylenemethane and butadiene . Israeli J. Chem. , 23 : 105
- Davidson , E. R. and Borden , W. T. 1983 . Symmetry breaking in polyatomic molecules: real and artifactual . J. phys. Chem. , 87 : 4783
- Feller , D. , Davidson , E. R. and Borden , W. T. 1983 . An ab initio calculation of the zero-field splitting parameters of vinylmethylene . J. phys. Chem. , 87 : 4833
- Froelich , P. , Brandas , E. and Davidson , E. R. 1983 . Error estimates for complex eigenvalues of the dilated Schrödinger operators . Phys. Rev., A , 28 : 2641
- Feller , D. , Borden , W. T. and Davidson , E. R. 1984 . Allylic resonance—when is it unimportant? . J. Am. chem. Soc. , 106 : 2513
- Pelissier , M. and Davidson , E. R. 1984 . Frozen orbital effects in the computation of excitation energies of the iron atom . Int. J. quantum Chem. , 25 : 483
- Osamura , Y. , Kato , S. , Morokuma , K. , Feller , D. , Davidson , E. R. and Borden , W. T. 1984 . Ab initio calculation of the transition state for the Cope rearrangement . J. Am. chem. Soc. , 106 : 3362
- Feller , D. and Davidson , E. R. 1984 . Ab initio configuration interaction calculations of the hyperfine structure in small radicals . J. chem. Phys. , 80 : 1006
- Davidson , E. R. and Feller , D. 1984 . Molecular properties of water . Chem. Phys. Lett. , 104 : 54
- Knight , L. B. Jr. , Steadman , J. , Feller , D. and Davidson , E. R. 1984 . J. Am. chem. Soc. , 106 : 3700 Experimental evidence for a C2v (2B1) ground state structure or the methane cation radical: an ESR and ab initio CI investigation of CH4 + and CD2H2 + in neon matrices at 4K
- Knight , L. B. Jr. , Steadman , J. , Miller , P. K. , Bowman , D. E. , Davidson , E. R. and Feller , D. 1984 . ESR and ab initio theoretical studies of the cation radicals 12C2 16O2 + 12.13C2 16O2 + 13C2 16O2 + 12C2 16.17O2 + 12C2 17O2 + and 12.13C2 16.17O2 + isolated in neon matrices at 4 K. The use of matrix isolation for trapping ion-neutral reaction products . J. chem. Phys. , 80 : 4593
- Pelissier , M. and Davidson , E. R. 1984 . Bonding in alkali metal homonuclear diatomics . Int. J. quantum Chem. , 25 : 723
- Rawlings , D. C. , Gouterman , M. and Davidson , E. R. 1984 . Theoretical investigations of electronic states of porphyrine. I. Basis set development and predicted spectrum of pyrrol . Int. J. quantum Chem. , 26 : 237
- Rawlings , D. C. , Davidson , E. R. and Gouterman , M. 1984 . Theoretical investigations of electronic state of porphyrin. II. Normal and hyper phosphorus porphyrins . Int. J. quantum Chem. , 26 : 251
- Katriel , J. , Feller , D. and Davidson , E. R. 1984 . Why is there a molecular relativistic effect? . Int. J. quantum Chem. , 26 : 489
- Davidson , E. R. and Morokuma , K. 1984 . On the proton field gradient of ice. . Chem. Phys. Lett. , 111 : 7
- Davidson , E. R. and Morokuma , K. 1984 . A proposed antiferroelectric structure for proton ordered ice Ih . J. chem. Phys. , 81 : 3741
- Shelnutt , J. A. , Straub , K. , Rentzepis , P. , Gouterman , M. and Davidson , E. R. 1984 . Porphyrin core expansion and electronic structure in the neutral pH form of copper cytochrome . Biochemistry , 23 : 3946
- Obara , S. and Davidson , E. R. 1984 . Potential-energy surfaces for chemical reactions. Morokuma, K., Ohta, K., Koga, N. . Faraday Symp. Chem. Soc. , 19 : 49
- Davidson , E. R. 1984 . Computational quantum chemistry—1984 . Faraday Symp. chem. Soc. , 19 : 7
- Rawlings , D. C. and Davidson , E. R. 1985 . Molecular electron density distributions in position and momentum space . J. phys. Chem. , 89 : 969
- Feller , D. and Davidson , E. R. 1985 . Ab initio multi-reference CI determination of the electron affinity of carbon and oxygen . J. chem. Phys. , 82 : 4135
- Weeding , T. , Kwiram , A. L. , Rawlings , D. C. and Davidson , E. R. 1985 . An experimental and theoretical study of the deuterium quadrupole coupling constants of glycine . J. chem. Phys. , 82 : 3516
- Feller , D. , Davidson , E. R. and Borden , W. T. 1985 . Theoretical calculations on the P2H4 + radical cation . J. Am. chem. Soc. , 107 : 2596
- Burns , D. H. , Callis , J. B. , Davidson , E. R. and Christian , G. D. 1985 . Strategies for attaining super resolution using spectroscopic data as constraints . Appl. Optics , 24 : 154
- Knight , L. B. , Ligon , A. , Woodward , R. W. , Feller , D. and Davidson , E. R. 1985 . J. Am. chem. Soc. , 107 : 2857 The generation and trapping of the high temperature cation radicals 28SiO+ and 29SiO+ in neon matrices at 4K: an ESR and ab initio CI theoretical investigation
- Anderson , A. G. Jr. , Davidson , E. R. , Daugs , E. D. , Kav , L. G. , Lindquist , R. J. and Quenemoen , K. 1985 . Dicyclopental[ef,kl]heptalene (azupyrene) chemistry. Electrophilic monosubstitution theory and experiment . J. Am. chem. Soc. , 107 : 1896
- Ohta , K. , Davidson , E. R. and Morokuma , K. 1985 . Dimerization paths of CH2 and SiH2 fragments in ethylene, disilene, and silaethylene: MCSCF and MR-CI study of least and non-least motion paths . J. Am. chem. Soc. , 107 : 3466
- Yoon , B. J. , Morokuma , K. and Davidson , E. R. 1985 . Structure of ice Ih, ab initio two- and three-body water-water potentials and geometry optimization . J. chem. Phys. , 83 : 1223
- Feller , D. and Davidson , E. R. 1985 . Difficulties in ab initio CI calculations of the hyperfine structure of small radicals . Theo. Chim. Acta. , 68 : 57
- Quenemoen , K. , Borden , W. T. , Davidson , E. R. and Feller , D. 1985 . Some aspects of the triplet di-pi-methane rearrangement: comparison of the ring opening of cyclopropyldicarbinyl and cyclopropylcarbinyl . J. Am. chem. Soc. , 107 : 5054
- Rawlings , D. C. , Gouterman , M. , Davidson , E. R. and Feller , D. 1985 . Theoretical investigations of the electronic states of porphyrins III. Low lying electronic states of porphinatoiron (II) . Int. J. quantum Chem. , 28 : 773
- Rawlings , D. C. , Gouterman , M. , Davidson , E. R. and Feller , D. 1985 . Theoretical investigations of the electronic states of porphyrins IV. Low lying electronic states of bisammineporphinatoiron (II) . Int. J. quantum Chem. , 28 : 797
- Rawlings , D. C. , Gouterman , M. , Davidson , E. R. and Feller , D. 1985 . Theoretical investigations of the electronic states of porphyrins V. Low lying electronic states of bisammineporphinatorion (III) . Int. J. quantum Chem. , 28 : 823
- Davidson , E. R. and Katriel , J. 1986 . On the completeness of certain sets of functions in L2(0,∞) . J. Phys. A: Math. Gen. , 19 : L5
- Davidson , E. R. and Shiner , V. J. Jr. 1986 . γ-Silicon stabilization of carbonium ions . J. Am. chem. Soc. , 108 : 3135
- Davidson , E. , Engdahl , E. and Moiseyev , N. 1986 . New bounds to resonance eigenvalues . Phys. Rev., A , 33 : 2436
- Viswanathan , K. S. , Sekreta , E. , Davidson , E. R. and Reilly , J. P. 1986 . Rotationally resolved laser photoelectron spectra of gas phase NO: rotational propensity rules in photoionization . J. phys. Chem. , 90 : 5078
- Davidson , E. R. and Feller , D. 1986 . Basis set selection for molecular calculations . Chem. Rev. , 86 : 681
- Noodleman , L. and Davidson , E. R. 1986 . Ligand spin polarization and antiferromagnetic coupling in transition metal dimers . Chem. Phys. , 109 : 131
- Knight , L. B. , Ligon , A. , Cobranchi , S. T. , Cobranchi , D. P. , Earl , E. , Feller , D. and Davidson , E. R. 1986 . J. chem. Phys. , 85 : 5437 Neon matrix ESR and CI theoretical investigation of 10BFI and IIBF+: photoionization of BF from reactive laser sputtering and high temperature sources
- Knight , L. B. , Earl , E. , Ligon , A. R. , Cobranchi , D. P. , Woodward , J. R. , Bostick , J. M. , Davidson , E. R. and Feller , D. 1986 . Neon matrix ESR and CI theoretical investigation of AIFI: photoionization of AlF from thermal and laser sputtering generation methods . J. Am. chem. Soc. , 108 : 5065
- Antolovic , D. and Davidson , E. R. 1987 . A theoretical study of hydrido cobalt carbonyls . J. Am. chem. Soc. , 109 : 977
- Feller , D. , Boyle , C. and Davidson , E. R. 1987 . One-electron properties of several small molecules using near Hartree-Fock limit basis sets . J. chem. Phys. , 86 : 3424
- Chou , S.-H. , Rehr , J. J. , Stern , E. A. and Davidson , E. R. 1987 . Ab initio calculations of extended X-ray-absorption fine structure in Br2 . Phys. Rev. B , 35 : 2604
- Bawagan , A. O. , Brion , C. E. , Davidson , E. R. and Feller , D. 1987 . Electron momentum spectroscopy on the valence orbitals of H2O and D2O: quantitative comparisons using Hartree-Fock limit and correlated wavefunctions . Chem. Phys. , 113 : 19
- Feller , D. and Davidson , E. R. 1987 . Ab initio studies of [1.1.1] and [2.2.2] propellane . J. Am. chem. Soc. , 109 : 4133
- Knight , L. B. , Gregory , B. W. , Feller , D. and Davidson , E. R. 1987 . Laser sputtering generation of B2 for ESR matrix isolation studies: comparison with ab initio CI theoretical calculations . J. Am. chem. Soc. , 109 : 3521
- Knight , L. B. , Johannsen , C. D. , Cobranchi , S. T. , Earl , E. A. , Feller , D. and Davidson , E. R. 1987 . ESR and ab initio theoretical studies of the cation radicals 14N4 + and 15N4 +: the trapping of ion-neutral reaction products in neon matrices at 4K. . J. chem. Phys. , 87 : 885
- Cave , R. J. and Davidson , E. R. 1987 . A theoretical investigation of some low-lying singlet states of 1.3-butadiene . J. phys. Chem. , 91 : 4481
- Antolovic , D. and Davidson , E. R. 1987 . A theoretical study of some cobalt carbonyl complexes present in the catalytic cycle of hydroformylation . J. Am. chem. Soc. , 109 : 5828
- Engels , B. , Peyerimhoff , S. D. and Davidson , E. R. 1987 . Calculations of hyperfine coupling constraints: an ab initio MRD-CI study for nitrogen to analyze the effects of basis sets and CI parameters . Molec. Phys. , 62 : 109
- Cave , R. J. and Davidson , E. R. 1988 . A theoretical investigation of several low-lying states of trans, trans-1, 3, 5 hexatriene . J. phys. Chem. , 92 : 614
- Frey , R. F. and Davidson , E. R. 1988 . Potential energy surfaces of CH4 + . J. chem. Phys. , 88 : 1775
- Antolovic , D. , Shiner , V. J. and Davidson , E. R. 1988 . Theoretical study of α-lactone, acetoxyl diradical. and the gas-phase dissociation of the chloracetate anion . J. Am. chem. Soc. , 110 : 1375
- Knight , L. B. , Petty , J. T. , Cobranchi , S. T. , Feller , D. and Davidson , E. R. 1988 . The generation of 12C31P and 13C31P by reactive laser vaporization for rare gas matrix ESR studies: comparison with ab inirio theoretical calculations . J. chem. Phys. , 88 : 3441
- Cave , R. J. and Davidson , E. R. 1988 . An ab inirio investigation of several low-lying states of all-trans octatetraene . J. phys. Chem. , 92 : 2173
- Bawagan , A. O. , Müller-Fiedler , R. , Brion , C. E. , Davidson , E. R. and Boyle , C. M. 1988 . The valence orbitals of NH3 by electron momentum spectroscopy: quantitative comparisons using Hartree-Fock limit and correlated wavefunctions . Chem. Phys. , 120 : 335
- French , C. L. , Brion , C. E. , Bawagan , A. O. , Bagus , P. S. and Davidson , E. R. 1988 . Electron momentum spectroscopy of the valence orbitals of CO: quantitative comparisons using wavefunctions up to the Hartree-Fock limit . Chem. Phys. , 121 : 315
- Antolovic , D. and Davidson , E. R. 1988 . A theoretical study of hydridocobalt carbonyls II. Interdependence of geometry and electronic structure . J. chem. Phys. , 88 : 4967
- Cave , R. J. and Davidson , E. R. 1988 . Hylleraas variational perturbation theory: application to correlation problems in molecular systems . J. chem. Phys. , 88 : 5770
- Anex , D. S. , Davidson , E. R. , Douketis , C. and Ewing , G. E. 1988 . Vibrational spectroscopy of hydrogen cyanide clusters . J. phys. Chem. , 92 : 2913
- Feller , D. and Davidson , E. R. 1988 . A multireference CI determination of the isotropic hyperfine constants for first row atoms B-F . J. Chem. Phys. , 88 : 7580
- French , C. L. , Brion , C. E. and Davidson , E. R. 1988 . A study of the valence orbitals of H2S by electron momentum spectroscopy: quantitative comparisons using Hartree-Fock limit and correlated wavefunctions . Chem. Phys. , 122 : 247
- Cave , R. J. and Davidson , E. R. 1988 . Non-vertical excitation energies for low-lying singlet states of butadiene and hexatriene . Chem. Phys. Lett. , 148 : 190
- White , J. C. , Cave , R. J. and Davidson , E. R. 1988 . J. Am. chem. Soc. , 110 : 6308 An ab initio investigation of the stabilization of selected β and α-substituted ethyl and methyl cations
- Frey , R. F. and Davidson , E. R. 1988 . The Jahn-Teller distortion in SiH:4 + . J. chem. Phys. , 89 : 4227
- Cave , R. J. and Davidson , E. R. 1988 . Quasidegenerate variational perturbation theory and the calculation of first-order properties from variational perturbation theory wavefunctions . J. chem. Phys. , 89 : 6798
- Bawagan , A. O. , Brion , C. E. , Davidson , E. R. , Boyle , C. M. and Frey , R. F. 1988 . The valence orbital momentum distributions and binding energy spectra of H2CO: a comparison of electron momentum spectroscopy and quantum chemical calculations using near Hartree-Fock quality and correlated wavefunctions . Chem. Phys. , 128 : 439
- Choi , J. Y. , Davidson , E. R. and Lee , I. 1988 . AM1 studies on the potential energy surface for the proton transfer in protonated water clusters, H I(H2O)n . J. comput. Chem. , 10 : 163
- Knight , L. B. Jr. , Cobranchi , S. T. , Petty , J. T. , Earl , E. , Feller , D. and Davlnson , E. R. 1989 . Electron spin resonance investigations of 11B 12C, 11B13C and 10B12C in neon, argon and krypton matrices at 4K: comparison with theoretical results . J. chem. Phys. , 90 : 690
- Feller , D. and Davidson , E. R. 1989 . The electron affinity of oxygen: a systematic configuration interaction approach . J. chem. Phys. , 90 : 1024
- Frey , R. F. and Davidson , E. R. 1989 . Energy partioning of the self-consistent field interaction energy of ScCO . J. chem. Phys. , 90 : 5555
- Frey , R. F. and Davidson , E. R. 1989 . Analysis of the bond energy of ScCO . J. chem. Phys. , 90 : 5541
- Davidson , E. R. 1989 . Super-matrix methods . Comput. Phys. Commun. , 53 : 49
- Clark , S. A. C. , Weingold , E. , Brion , C. E. , Davidson , E. R. , Frey , R. F. , Boyle , C. M. , von Niessen , W. and Schirmer , J. 1989 . The valence orbital momentum distributions and binding energy spectra of silane by electron momentum spectroscopy: quantitative comparisons using Hartree-Fock limit and correlated wavefunctions . Chem. Phys. , 134 : 229
- Clark , S. A. C. , Brion , C. E. , Davidson , E. R. and Boyle , C. 1989 . The momentum distributions and binding energies of the valence orbitals of phosphine by electron momentum spectroscopy: quantitative comparisons using near Hartree-Fock limit and correlated wavefunctions . Chem. Phys. , 136 : 55
- Cave , R. J. , Davidson , E. R. and Eisenstein , O. 1989 . A theoretical study of models for X2Y2 zintl ions . J. Am. chem. Soc. , 111 : 8105
- Neal , S. L. , Davidson , E. R. and Warner , I. M. 1990 . Resolution of severely overlapped spectra from matrix-formatted spectral data using constrained nonlinear optimization . Anal. Chem. , 62 : 658
- Lunell , S. , Feller , D. and Davidson , E. R. 1990 . Configuration interaction calculations on the propane radical cation, C3H8 + . Theo. Chim. Acta. , 77 : 111
- Davidson , E. R. 1990 . The correlation potential for two-electron atomic ions . Int. J. quantum Chem. , 37 : 811
- Clark , S. A. C. , Reddish , T. J. , Brion , C. E. , Davidson , E. R. and Frey , R. F. 1990 . The valence orbital momentum distributions and binding energy spectra of methane by electron momentum spectroscopy: quantitative comparisons using near Hartree-Fock limit and correlated wavefunctions . Chem. Phys. , 143 : 1
- Du , P. , Racine , S. C. and Davidson , E. R. 1990 . Theoretical study of the excitation energies of methaniminium, propeniminium cation, and propenimine . J. phys. Chem. , 94 : 3944
- Davidson , E. R. 1990 . Corollary to density functional theory . Phys. Rev, A , 42 : 2539
- Du , P. and Davidson , E. R. 1990 . Ab initio study on the excitation energies of the protonated Schiff base of 11-cis retinal . J. phys. Chem. , 94 : 7013
- Davidson , E. R. , Feller , D. , Boyle , C. M. , Adamowicz , L. , Clark , S. A. C. and Brion , C. E. 1990 . Hartree-Fock limit and configuration interaction calculations of the ion-molecule overlap amplitude for hydrogen fluoride: comparison with EMS experiments . Chem. Phys. , 147 : 45
- White , J. C. and Davidson , E. R. 1990 . An analysis of the hydrogen bond in ice . J. chem. Phys. , 93 : 8029
- Tupper , K. J. , Davidson , E. R. and Gajewski , J. J. 1990 . The estimation of electron affinities from ab initio Is orbital energies . Theo. Chim. Acta , 78 : 25
- Cayton , R. H. , Chisholm , M. H. , Davidson , E. R. , Distasi , V. F. , Du , P. and Huffman , J. C. 1991 . Crystal and molecular structure of Al2(O-t-Bu)6. Comments on the extent of M-O π-bonding in group VI and group XIII alkoxides . Inorg. Chem. , 30 : 1020
- Song , X. , Pauls , S. , Lucia , J. , Du , P. , Davidson , E. R. and Reilly , J. P. 1991 . Dependence of p-n-propylaniline ionization potential on molecular conformation: comparison of experiment with theory . J. Am. chem. Soc. , 113 : 3202
- Reeves , M. S. and Davldson , E. R. 1991 . Potential surface and vibronic wave functions for methane cation . J. chem. Phys. , 95 : 6551
- Davidson , E. R. , Hagstrom , S. A. , Chakravorty , S. J. , Melser Umar , V. and Froese Fischer , C. 1991 . Ground-state correlation energies for two- to ten-electron atomic ions . Phys. Rev. A , 44 : 7071
- Murray , C. and Davidson , E. R. 1991 . Perturbation theory for open shell systems . Chem. Phys. Lett. , 187 : 451
- Dupuis , M. , Murray , C. and Davidson , E. R. 1991 . The Cope rearrangement revisited . J. Am. chem. Soc. , 113 : 9756
- Murray , C. , Racine , S. C. and Davidson , E. R. 1992 . Calculations on model systems using quasi-degenerate variational pertubation theory with an average pair correction . Int. J. quantum Chem. , 42 : 273
- Kunze , K. L. and Davidson , E. R. 1992 . Energetics and electronic structure of chromium hexacarbonyl . Phys. Chem. , 96 : 2129
- Getty , S. J. , Davrdson , E. R. and Borden , W. T. 1992 . Stereomutation of cyclopropane revisited. An ab initio investigation of the potential surface and calculation of secondary isotope effects . J. Am. chem. Soc. , 114 : 2085
- Murray , C. and Davidson , E. R. 1992 . Theoretical calculation of the photoelectron spectrum of ethylene . Chem. Phys. Lett. , 190 : 231
- Ju , G. Z. and Davidson , E. R. 1992 . Alkali-metal dihalide molecules . J. phys. Chem. , 96 : 3683
- Maxwell , C. J. , Machado , F. B. C. and Davidson , E. R. 1992 . Momentum distributions, spin distributions and bonding in CH3NH2 and its radical cation . J. Am. chem. Soc. , 114 : 6496
- Murray , C. and Davidson , E. R. 1992 . Different forms of perturbation theory for the calculation of the correlation energy . Int. J. quantum. Chem. , 43 : 755
- Machado , F. B. C. and Davidson , E. R. 1992 . A theoretical investigation of some low-lying electronic states of imidazole . J. chem. Phys. , 97 : 1881
- Davidson , E. R. , Elston , H. J. and Parmenter , C. S. 1992 . Harmonic mode scrambling in p-difluorobenzene . Chem. Phys. Lett. , 197 : 123
- Davidson , E. R. and Chakravorty , S. 1992 . A test of the Hirshfeld definition of atomic charges and moments . Theo. Chim. Acta , 83 : 319
- Ju , G.-Z. , Bian , W.-S. and Davidson , E. R. 1992 . Study on the dynamic resonance of the L-H-L system: H + CIH . Theor. Chim. Acta , 83 : 331
- Duffy , P. , Clark , S. A. C. , Brion , C. E. , Casida , M. E. , Chong , D. P. , Davidson , E. R. and Maxwell , C. 1992 . Electron momentum spectroscopy of the valence orbitals of acetylene: quantitative comparisons using near Hartree-Fock limit and correlated wavefunctions . Chem. Phys. , 165 : 183
- Murray , C. W. , Racine , S. C. and Davidson , E. R. 1992 . Improved algorithms for the lowest few eigenvalues and associated eigenvectors of large matrices . J. comput. Phys. , 103 : 382
- Rossi , A. R. and Davidson , E. R. 1992 . A theoretical study of the X-ray photoelectron ionization energies of related carbonyl compounds: formaldehyde, acetaldehyde and acetone . J. phys. Chem. , 96 : 10682
- Machado , F. B. C. and Davidson , E. R. 1993 . Binding energy of chromium hexacarbonyl. II. Revisited with correlation effects . J. phys. Chem. , 97 : 4397
- Hollebone , B. P. , Zheng , Y. , Brion , C. E. , Davidson , E. R. and Feller , D. 1993 . Valence electron momentum distributions of the hydrogen halides. I. Comparison of EMS measurements and calculations using Hartree-Fock limit and configuration interaction wave functions for hydrogen fluoride . Chem. Phys. , 171 : 303
- Elston , H. J. , Davidson , E. R. , Todd , F. G. and Parmenter , C. P. 1993 . Vibrations of S1 (IB2u) p-difluorobenzene-d4. The S1-S0 fluorescence spectroscopy and ah initio calculations . J. phys. Chem. , 97 : 5506
- Machado , F. B. C. , Ju , G.-Z. and Davidson , E. R. 1993 . Alkali-metal dihalide molecules. Electronic spectrum . J. phys. Chem. , 97 : 5882
- Chakravorty , S. J. , Gwaltney , S. R. , Davidson , E. R. , Parpia , F. A. and Froese Fischer , C. 1993 . Ground-state correlation energies for atomic ions with 3 to 18 electrons . Phys. Rev. A , 47 : 3649
- White , J. C. and Davidson , E. R. 1993 . Comparison of ab initio and multipole determinations of the electrostatic interaction of acetamide dimers . J. mol. Struct.: Theochem , 282 : 19
- Racine , S. C. and Davidson , E. R. 1993 . Electron correlation contribution to the hydrogen bond in (HF)2 . J. phys. Chem. , 97 : 6367
- Chakravorty , S. J. and Davidson , E. R. 1993 . The water dimer: correlation energy calculations . J. phys. Chem. , 97 : 6373
- Hollebone , B. P. , Brion , C. E. , Davidson , E. R. and Boyle , C. 1993 . Valence electron momentum distributions of the hydrogen halides. II. Comparison of EMS measurements and calculations using near Hartree-Fock limit and configuration interaction wavefunctions for hydrogen chloride . Chem. Phys. , 173 : 193
- Song , X. , Yang , M. , Davidson , E. R. and Reilly , J. P. 1993 . Zero kinetic energy photoelectron spectra of jet-cooled aniline . J. chem. Phys. , 99 : 3224
- Davidson , E. R. 1993 . Monster matrices: their eigenvalues and eigenvectors . Comput. Phys. , 7 : 519
- Davidson , E. R. , Kunze , K. L. , Machado , F. B. C. and Chakravorty , S. J. 1993 . The transition metal-carbonyl bond . Acc. Chem. Res. , 26 : 628
- Davidson , E. R. 1993 . Some perspectives on quantum claculations . Israeli J. Chem. , 33 : 243
- Hollebone , B. P. , Duffy , P. , Brion , C. E. , Wang , Y. and Davidson , E. R. 1993 . An investigation of the outermost orbital momentum distributions of formaldehyde, acetaldehyde and acetone, by electron momentum spectroscopy and the quantum chemical calculations at the SCF and MRSD-CI levels . Chem. Phys. , 178 : 25
- Davidson , E. R. and Chakravorty , S. J. 1994 . A possible definition of basis set superposition error . Chem. Phys. Lett. , 217 : 48
- Bickford , C. C. , Johnson , T. J. , Davidson , E. R. and Caulton , K. G. 1994 . Assessment of the bonding in CpRu(PR3)X (X = F. Cl, OSiH3, OCH3) . Inorg. Chem. , 33 : 1080
- Kozlowski , P. M. and Davidson , E. R. 1994 . Considerations in constructing a multi-reference second order perturbation theory . J. chem. Phys. , 100 : 3672
- Song , X. , Davidson , E. R. , Gwaltney , S. R. and Reilly , J. P. 1994 . High-resolution zero kinetic energy photoelectron spectra of propylaniline . J. chem. Phys. , 100 : 5411
- Kozlowski , P. M. and Davidson , E. R. 1994 . Test of a new multi-reference M⊘ller-Plesset perturbation theory . Chem. Phys. Lett. , 222 : 615
- Cleveland , C. B. , Knight , L. B. Jr. , Frey , R. F. and Davidson , E. R. 1994 . J. chem. Phys. , 100 : 7867 Electron spin resonance investigation of small magnesium cluster cation radicals, MgN;+, in neon and argon matrices at 4K; comparison with ab initio calculations
- Kozlowski , P. M. and Davidson , E. R. 1994 . Construction of open shell perturbation theory invariant with respect to orbital degeneracy . Chem. Phys. Lett. , 226 : 440
- Desjardins , S. J. , Bawagan , A. D. O. , Tan , K. H. , Wang , Y. and Davidson , E. R. 1994 . The interesting photon energy dependence of a correlation peak of ethylene . Chem. Phys. Lett. , 227 : 519
- Zheng , Y. , Neville , J. J. , Brion , C. E. , Wang , Y. and Davidson , E. R. 1994 . An electronic structure study of acetone by electron momentum spectroscopy: a comparison with SCF, MRSD-CI and density functional theory . Chem. Phys. , 188 : 109
- Mahmud , S. and Davidson , E. R. 1995 . A theoretical study of the adsorption of carbon monoxide on a NaCl (100) surface . Surf. Sci. , 322 : 342
- Kozlowski , P. M. and Davidson , E. R. 1995 . One-electron properties of molecules calculated using second order multi-reference perturbation theory . Int. J. quantum Chem. , 53 : 149
- Kozlowski , P. M. , Dupuis , M. and Davidson , E. R. 1995 . The Cope rearrangement revisited with multi-reference perturbation theory . J. Am. chem. Soc. , 117 : 774
- Ju , G.-Z. , Machado , F. B. C. and Davidson , E. R. 1995 . On electron correlation in NaCl2 . Int. J. quantum Chem. , 54 : 299
- Desjardins , S. J. , Bawagan , A. D. O. , Liu , Z. F. , Tan , K. H. , Wang , Y. and Davidson , E. R. 1995 . Correlation states of ethylene . J, chem. Phys. , 102 : 6385
- Hollebone , B. P. , Neville , J. J. , Zheng , Y. , Brion , C. E. , Wang , Y. and Davidson , E. R. 1995 . Valence electron momentum distributions of ethylene: comparison of EMS measurements with near Hartree-Fock limit. Configuration interaction and density functional theory calculations . Chem. Phys. , 196 : 13
- Davidson , E. R. , Gajewski , J. J. , Shook , C. A. and Cohen , T. 1995 . Theory and mechanism of the allylidenecyclopropane to methylenecyclopentene thermal isomerization. . J. Am. chem. Soc. , 117 : 8495
- Davidson , E. R. and Chakravorty , S. J. 1995 . Reply to comment on ‘A possible definition of basis set superposition error’ . Chem. Phys. Lett. , 241 : 146
- Davidson , E. R. 1995 . Construction of open shell perturbation theory. . Chem. Phys. Lett. , 241 : 432
- Knight , L. B. Jr. , Rice , W. E. , Moore , L. and Davidson , E. R. 1995 . ESR observation of the H…H, H…D, and D…D spin-pair radicals in rare gas matrices. . J. chem. Phys. , 103 : 5275
- Machado , F. B. C. and Davidson , E. R. 1995 . N2 activation by iron sulfur complexes. A theoretical contribution . Theor. Chim. Acta , 92 : 315
- Davidson , E. R. 1995 . N-representability of the electron pair density . Chem. Phys. Lett. , 246 : 209
- Moghaddam , M. S. , Dejardins , S. J. , Bawagan , A. D. O. , Tan , K. H. , Wang , Y. and Davidson , E. R. 1995 . Study of correlation states of acetylene by synchrotron photoelectron spectroscopy . J. chem. phys. , 103 : 10537
- Rolke , J. , Cann , N. , Zheng , Y. , Hollebone , B. P. , Brion , C. E. , Wang , Y. A. and Davidson , E. R. 1995 . Momentum profiles for open-shell molecules: studies of the HOMOS of NO, O2 and NO2 by electron momentum spectroscopy and SCF, post-Hartree-Fock and DFT calculations . Chem. Phys. , 201 : 1
- Davidson , E. R. and Wang , Y. A. 1996 . Ab initio calculations on excited molecular ions of ethylene and acetylene. . Austral. J. Phys. , 49 : 247
- Davidson , E. R. 1996 . The spatial extent of the V state of ethylene and its relation to dynamic correlation in the Cope rearrangement . J. phys. Chem. , 100 : 6161
- Borden , W. T. and Davidson , E. R. 1996 . The importance of including dynamic electron correlation in ab initio calculations. . Acc. Chem. Res. , 29 : 67
- Chakravorty , S. J. and Davidson , E. R. 1996 . Refinement of the asymptotic Z Expansion for the ground-state correlation energies of atomic ions. . J. phys. Chem. , 100 : 6167
- Davidson , E. R. 1996 . Comment on ‘Comment on Dunning's correlation-consistent basis sets’ . Chem. Phys. Lett. , 260 : 514
- Knight , L. B. Jr. , Banisaukas , J. J. III , Babb , R. and Davidson , E. R. 1996 . Electron spin resonance matrix isolation and ab initio theoretical investigations of 69,71GaH2 69,71GaD2, H69,71GaCH3 and D69,71GaCD. . J. chem. Phys. , 105 : 6607
- Lermer , N. , Todd , B. R. , Cann , N. M. , Brion , C. E. , Zheng , Y. , Chakravorty , S. and Davidson , E. R. 1996 . Electron momentum spectroscopy experiments and calculations for the production of the excited states of He+ and H2 + . Can. J. Phys. , 74 : 748
- Davidson , E. R. 1996 . Insights into theoretical quantum chemistry from electron momentum spectroscopy . Can. J. Phys. , 74 : 757
- Zheng , Y. , Brion , C. E. , Brunger , M. J. , Zhao , K. , Grisogono , A. M. , Braidwood , S. , Weigold , E. , Chakravorty , S. J. , Davidson , E. R. , Sgamellotti , A. and von Niessen , W. 1996 . Orbital momentum profiles and binding energy spectra for the complete valence shell of molecular fluorine . Chem. Phys. , 212 : 269
- Knight , L. B. Jr. , Babb , R. , Ray , M. , Banisaukas , T. J. III , Russon , L. , Dailey , R. S. and Davidson , E. R. 1996 . An electron sin resonance investigation of vanadium dioxide (51V16O2 and 51V17O2) and 51V17O in neon matrices with preliminary assignments for VO3 and V+ 2: comparison with ab initio theoretical calculations. . J. chem. Phys. , 105 : 10237
- Yang , Z.-Z. and Davidson , E. R. 1997 . Evaluation of a characteristic atomic radius by an ab initio method. . Int. J. quantum Chem. , 62 : 47
- Davidson , E. R. 1997 . Could 2.2.2-propellatriene exist? . J. Am. chem. Soc. , 119 : 1449
- Davidson , E. R. and Frey , R. F. 1997 . Density functional calculations for Mg+ n clusters . J. chem. Phys. , 106 : 2331
- Rolke , J. , Zheng , Y. , Brion , C. E. , Chakravorty , S. J. , Davidson , E. R. and Mccarthy , I. E. 1997 . Imaging of the HOMO electron density in Cr(CO)6, Mo(CO)6 and W(CO)6 by electron momentum spectroscopy: a comparison with Hartree-Fock and DFT claculations . Chem. Phys. , 215 : 19
- Bawagan , A. D. O. and Davidson , E. R. 1997 . The potential energy surfaces of He+ 2: implications for femtosecond spectroscopy. . Chem. Phys. Lett. , 266 : 499
- Davidson , E. R. , Chakravorty , S. and Gajewski , J. J. 1997 . Nonlinear substituent effects on multisubstituted saturated carbon and radical carbon: anomeric, geminal and captodative effects. . New. J. Chem. , 21 : 533
- Machado , F. B. C. and Davidson , E. R. 1997 . The ground state of ethylene . J. molec. Struct.: Theochem , 400 : 169
- Knight , L. B. Jr. , Kirk , T. J. , Herlong , J. , Kaup , J. G. and Davidson , E. R. 1997 . Electron spin resonance matrix isolation studies of 27Al16,17O, 69,71Ga16,17O and 115In16,17O: observed hyperfine interactions compared with ab initio theoretical results. . J. chem. Phys. , 107 : 7011
- Lermer , N. , Todd , B. R. , Cann , N. M. , Zheng , Y. , Brion , C. E. , Yang , Z. Z. and Davidson , E. R. 1997 . Electron momentum spectroscopy of H2 and D2: ionization to ground and excited final states . Phys. Rev. A , 56 : 1393
- Davidson , E. R. and Gajewski , J. J. 1997 . Calculational evidence for lack of intermediates in the thermal unimolecular vinylcyclopropane to cyclopentene 1,3-sigmatropic shift . J. Am. chem. Soc. , 119 : 10543
- Bawagan , A. D. O. , Desjardins , S. J. , Dailey , R. and Davidson , E. R. 1997 . Correlation states of propene . J. chem. Phys. , 107 : 4295
- Davidson , E. R. 1998 . [2.2.2]propellane rearrangements . Chem. Phys. Lett. , 284 : 301
- Davidson , E. R. and Jarzecki , A. A. 1998 . Zero point corrections to vertical excitation energies . Chem. Phys. Lett. , 285 : 155
- Bawagan , A. D. O. , Chanty , T. K. , Davidson , E. R. and Tan , K. H. 1998 . A peculiar excited electronic state of allene (1,2-propadiene) . Chem. Phys. Lett. , 287 : 61
- Jarzecki , A. A. and Davidson , E. R. 1998 . Does unrestricted M⊘ller-Plesset perturbation theory for low spin converge when the system has a triplet ground state? . J. phys. Chem. A , 102 : 4742
- Davidson , E. R. 1998 . How robust is present-day DFT? . Int. J. quantum Chem. , 69 : 241
- Knight , L. B. Jr. , Rice , W. E. , Moore , L. , Davidson , E. R. and Dailey , R. S. 1998 . Theoretical and ESR studies of the H…H, H…D, and D…D spin-pair radicals in rare gas matrices: a case of extreme singlet-triplet mixing. . J. chem. Phys. , 109 : 1409
- Rolke , J. , Zheng , Y. , Brion , C. E. , Wang , Y. A. and Davidson , E. R. 1998 . Valence orbital electron momentum distributions for oxygen: comparison of EMS measurements with theory . Chem. Phys. , 230 : 153
- Jarzecki , A. A. and Davidson , E. R. 1998 . Ground-state energies of isoelectronic atomic series from density functional theory. Exploring the accuracy of density functional . Phys. Rev. A , 58 1902
- Staroverov , V. N. and Davidson , E. R. 1998 . The reduced model space method in multireference second order perturbation theory . Chem. Phys. Lett. , 296 : 435
- Coalter , J. N. III , Spivak , C. J. , Gérard , H. , Clot , E. , Davidson , E. R. , Eisenstein , O. and Caulton , K. G. 1998 . Carbene complexes from olefins, using RuHCl(PiPr3)2. Influence of the olefin substituent . J. Am. chem. Soc. , 120 : 9388
- Ghanty , T. K. and Davidson , E. R. 1999 . Reassignment of the AlSi− photoelectron spectrum by ab initio configuration interaction calculations. . Molec. Phys. , 96 : 735
- Jarzecki , A. A. and Davidson , E. R. 1999 . Density functional theory calculations for F− . Chem. Phys. Lett. , 300 : 44
- Fan , X. W. , Chen , X. J. , Zhou , S. J. , Zheng , Y. , Brion , C. E. , Frey , R. and Davidson , E. R. 1997 . Imaging of the outer valence orbitals of CO by electron momentum spectroscopy-comparison with high level MRSD-CI and DFT calculations . Chem. Phys. Lett. , 276 : 346
- Knight , L. B. Jr. , Kaup , J. G. , Petzoldt , B. , Ayyad , R. , Ghanty , T. K. and Davidson , E. R. 1999 . ESR studies of 45Sc17O, 89Y17O and 139La17O in rare gas matrices: comparison with ab initio electronic structure and nuclear hyperfine calculations. . J. chem. Phys. , 110 : 5658
- Jarzecki , A. A. , Davidson , E. R. , Ju , Q. and Parmenter , C. S. 1999 . Scaled quantum mechanical study of vibrational force field for p-difluorobenzene and p-fluorotoluene. . Int. J. quantum Chem. , 72 : 249
- Ghanty , T. K. and Davidson , E. R. 1999 . Electronic structure and low-lying electronic states of Al3O and Al3O−: photoelectron spectrum of Al3O− . J. phys. Chem. A , 103 : 2867
- Jarzecki , A. A. , Gajewski , J. and Davidson , E. R. 1999 . Thermal rearrangements of norcaradiene. . J. Am. chem. Soc. , 121 : 6928
- Rolke , J. , Zheng , Y. , Brion , C. E. , Shi , Z. , Wolfe , S. and Davidson , E. R. 1999 . Orbital imaging and assessment of different orbital models for the valence shell of methanol: comparison of EMS measurements with near-Hartree-Fock limit, MRSD-CI, localized valence bond and density functional theory . Chem. Phys. , 244 : 1
- Knight , L. B. Jr. , Bell , B. A. , Cobranchi , D. P. and Davidson , E. R. 1999 . Electron spin resonance and theoretical studies of the 14N…14N and 15N…15N spin-pair radicals in neon matrices: The effects of mixing among the I[Sgrave]+ g 3[Sgrave]+ u 5[Sgrave]+ g 7[Sgrave]+ u electronic states. . J. chem. Phys. , 111 : 3145
- Ghanty , T. K. and Davidson , E. R. 1999 . Theoretical interpretation of the photoelectron spectra of Al3O2 − and Al3O− . J. phys. Chem. A , 103 : 8985
- Zheng , Y. , Pang , W. N. , Shang , R. C. , Chen , X. J. , Brion , C. E. , Ghanty , T. K. and Davidson , E. R. 1999 . Orbital momentum profiles and binding energy spectra for the complete valence shell of propane . J. chem. Phys. , 111 : 9526
- Staroverov , V. N. and Davidson , E. R. 2000 . The diradical character of the Cope rearrangement transition state . J. Am. chem. Soc. , 122 : 186
- Staroverov , V. N. and Davidson , E. R. 2000 . Electron distributions in radicals . Int. J. quantum Chem. , 77 : 291
- Ghanty , T. K. and Davidson , E. R. 2000 . Theoretical investigation of electronic structure and ESR hyperfine parameters for the CuH+ molecule . Int. J. Quantum Chem. , 77 : 316
- Ghanty , T. K. , Staroverov , V. N. , Koren , P. R. and Davidson , E. R. 2000 . Is the hydrogen bond in water dimer and ice covalent? . J. Am. chem. Soc. , 122 : 1210
- Coalter , J. N. III , Bollinger , J. C. , Huffman , J. C. , Werner-Zwanziger , U. , Caulton , K. G. , Davidson , E. R. , Gérard , H. , Clot , E. and Eisenstein , O. 2000 . Coordinated carbenes from electron-rich olefins on RuHCl(PiPr3)2 . New J. Chem. , 24 : 9
- Staroverov , V. N. and Davidson , E. R. 2000 . Charge densities for singlet and triplet electron pairs . Int. J. quantum Chem. , 77 : 651
- Dykstra , C. E. and Davidson , E. R. 2000 . Enhanced second-order treatment of electron pair correlation . Int. J. quantum Chem. , 78 : 226
- Gerard , H. , Clot , E. , Giessner-Prettre , C. , Caulton , K. G. , Davidson , E. R. and Eisenstein , O. 2000 . Organometallics , 19 : 2291 Fate of CH2 = CHE (E = H,OMe) in the presence of unsaturated Ru(X)(H)Lq+ 2 (X = Cl, q = 0; X = CO, q = 1): highly sensitive to X and E
- Jarzecki , A. A. and Davidson , E. R. 2000 . kinetic and potential energy of isoelectronic atomic ions from density-functional theory compared with exact values . Molec. Phys. , 98 : 1089
- Staroverov , V. N. and Davidson , E. R. 2000 . Transition regions in the Cope rearrangement of 1,5-hexadiene and its cyano derivatives . J. Am. chem. Soc. , 122 : 7377
- Chisholm , M. H. , Macintosh , A. M. , Huffman , J. C. , Wu , D. , Davidson , E. R. , Clark , R. and Firth , S. 2000 . Dimolybdenum bis (S,S,S-triisopropoxyamine). A blue compound with an unusual Mo-Mo triple bond . Inorg. Chem. , 39 : 3544
- Huang , D. , Koren , P. R. , Folting , K. , Davidson , E. R. and Caulton , K. G. 2000 . Facile and reversible cleavage of C-F bonds. Contrasting thermodynamic selectivity for Ru-Cf2H vs. F-Os = CFH . J. Am. chem. Soc. , 122 : 8916
- Staroverov , V. N. and Davidson , E. R. 2000 . Distribution of effectively unpaired electrons . Chem. Phys. Lett. , 330 : 161
- Soler , M. , Chandra , S. K. , Ruiz , D. , Davidson , E. R. , Hendrickson , D. N. and Christou , G. 2000 . A third isolated oxidation state for the Mn12 family of single-molecule magnets . Chem. Commun. , 24 : 2417
- Machado , F. B. C. , Ghanty , T. K. , Chakravorty , S. and Davidson , E. R. 2001 . Ab initio calculations on XFq n(X = I, Xe, Cs and Ba; n = 1, 2, 4 and 6; q = −1,0,+1 and +2) molecules. . Int. J. quantum Chem. , 81, 238
- Staroverov , V. N. and Davidson , E. R. 2001 . Ab initio Compton maps of small molecules. . Molec. Phys. , 99 : 175
- Clark , A. E. , Davidson , E. R. and Zaleski , J. M. 2001 . UDFT and MCSCF descriptions of the photochemical Bergman cyclization of enediynes . J. Am. chem. Soc. , 123 : 2650
- Ji , C. , Peters , D. G. and Davidson , E. R. 2001 . Electrochemical reduction of halogenated pyrimidines at mercury cathodes in acetonitril . J. electroanal. Chem. , 500 : 3
- Chen , F. and Davidson , E. R. 2001 . Theoretical study of the electronic spectrum and ESR of the CH2OH radical . J. phys. Chem. A , 105 : 4558
Books and chapters
- Davidson , E. R. and Henderson , D. , eds. 1969 . “ Chapter 3, Valence bond and molecular orbital methods ” . In Physical Chemistry, Vol. III, Electronic Structure of Atom and Molecules 113 – 181 . New York : Academic Press .
- Bender , C. F. and Davidson , E. R. 1968 . “ Natural orbital expansions for the electron pairs in the HF molecule ” . In Presented at Reduced Density Matrices with Applications to Physical and Chemical System Survey, Lectures and Contributed Papers of a Conference held at Queen's University from 28 August to 1 September, 1967 , Queen's Papers in Pure and Applied Mathematics, No. 11 Edited by: Coleman , A. J. and Erdahl , R. M. 335 – 345 .
- Daudel , R. , ed. 1968 . Book review of The Fundamentals of Theoretical Chemistry. Wave Mechanics Applied to the Study of Atoms and Molecules New York : Pergamon Press . by (in 1969, J. Am. chem. Soc. 91, 5196
- Davidson , E. R. , Sinanoglu , O. and Wiberg , K. , eds. 1970 . “ Nonempirical calculations of correlation effects in the diatomic hydride molecules ” . In Sigma Molecular Orbital Theory 381 – 389 . New Haven : Yale University Press .
- Bender , C. F. , Davidson , E. R. , Sinanoglu , O. and Brueckner , K. A. , eds. 1970 . “ Correlation energy and molecular properties of hydrogen fluoride ” . In Three Approaches to Electron Correlation in Atoms 250 – 256 . New Haven : Yale University Press .
- Davidson , E. R. , Smith , D. W. and Mcrae , W. B. , eds. 1973 . “ The relative merit of perturbation and variation methods in the determination of molecular electronic wavefunctions ” . In Energy. Structure and Reactivity 179 – 186 . New York : Wiley .
- Davidson , E. R. , Daudel , R. and Pullman , B. , eds. 1974 . “ Configuration interaction description of electron correlation ” . In The World of Quantum Chemistry 17 – 30 . Dordrecht, Boston : Reidel Publ. Co. .
- Davidson , E. R. 1976 . Reduced Density Matrices in Quantum Chemistry New York : Academic Press .
- Callis , J. G. , Warner , I. M. , Christian , G. D. and Davidson , E. R. 1976 . Low light level luminescence . Industrial Research , Nov : 44
- Davidson , E. R. 1977 . “ Algorithm design in computational quantum chemistry ” . In Algorithms, for Chemical Computations. ACS Symposium Series No. 46 21 – 51 . in
- Warner , I. M. , Callis , J. B. , Davidson , E. R. , Christian , G. D. and Chein , Y. T. , eds. 1977 . “ Oil characterization by multicomponent analysis ” . In Proceedings of Workshop on Pattern Recognition Applied to Oil Identification Long Beach, CA : IEEE Computer Soc. .
- Davidson , E. R. , Martin , R. L. , Rescigno , T. , Mckoy , V. and Schneider , B. , eds. 1979 . “ A modification of the Langhoff imaging technique ” . In Electron Molecule und Photon Molecule Collisions 329 – 333 . New York : Plenum .
- Borden , W. T. and Davidson , E. R. 1979 . Singlet-triplet separation in diradicals . Ann Rev. phys. Chem. , 30 : 125
- Knight , L. B. , Martin , R. L. and Davidson , E. R. 1979 . “ ESR matrix isolation of AlH+ formed during the high temperature vaporization of Al2O3 ” . In Proceedings of 10th Materials Research Symposium on Characterstics of High Temperature Vapors and Gases, NBS publ. Vol. 561 , 545 in,p
- Christian , G. , Callis , J. B. , Davidson , E. R. and Wehry , E. L. , eds. 1981 . “ Array detectors and excitation-emission matrices in multicomponent analysis ” . In Modern Fluorescence Spectroscopy Vol. 4 , New York : Plenum .
- Davidson , E. R. , McMurchie , L. E. and Lim , E. C. , eds. 1982 . “ Ab initio calculations of excited state potential surfaces of polyatomic molecules ” . In Excited States. Vol. 5 , 1 – 40 . New York : Academic Press .
- Davidson , E. R. and Borden , W. T. , eds. 1982 . “ Singlet-triplet energy separation in carbenes and related molecules ” . In Diradicals 73 – 105 . New York : John Wiley and Sons .
- Davidson , E. R. , Diercksen , G. H. F. and Wilson , S. , eds. 1983 . “ Matrix eigenvector methods ” . In Methods in Computational Molecular Physics 95 Dordrecht : Reidel .
- Werden , S. M. , Davidson , E. R. , Dahl , J. P. and Avery , J. , eds. 1984 . “ On the calculation of potentials from densities ” . In Local Density Approximations in Quantum Chemistry 33 – 42 . New York : Plenum .
- Phillips , P. , Davidson , E. R. , Dahl , J. P. and Avery , J. , eds. 1984 . “ The chemical potential for interacting fermions in a harmonic potential ” . In Local Density Approximations in Quantum Chemistry 43 – 52 . New York : Plenum .
- Gutman , I. and O. K. Polansky (Springer-Verlag , Berlin . 1986 . Book review, Mathematical Concepts in Organic Chemistry . J. Am. chem. Soc. , 109 : 5891 by in 1987
- Frey , R. F. , Davidson , E. R. , Naaman , R. and Vager , Z. , eds. 1988 . “ Topology of the ground-state surface of CH4 + ” . In Proceedings of the International Workshop on The Structure of Small Molecules and Ions 209 – 218 . New York : Plenum .
- Davidson , E. R. , Salahub , D. R. and Zerner , M. C. , eds. 1989 . “ Calculations on transition metal complexes ” . In ACS Symposium Series No. 394, The Challenge of d and f Electrons: Theory and Computation (ACS) 153 – 164 .
- Davidson , E. R. , Boley , D. L. , Truhlar , D. C. , Saad , Y. , Wyatt , R. E. and Collins , L. E. , eds. 1989 . “ Super-Matrix Methods ” . In Proceedings of the Minnesota Supercomputer Institute Workshop on Practical Iterative Methods for Large Scale Computations 49 – 60 . Amsterdam : North-Holland . (also published in 1989, Comput. Phys. Comm. 53, 49)
- Callis , Jim and Davidson , E. R. “ Video Fluorometer (Patent Number 4, 031, 398) ” .
- Feller , D. , Davidson , E. R. , Lipkowitz , K. B. and Boyd , D. B. , eds. 1990 . “ Basis sets for ab initio molecular orbital calculations and intermolecular interactions ” . In Reviews in Computational Chemistry 1 – 43 . New York : VCH .
- Davidson , E. R. , Lipkowitz , K. B. and Boyd , D. B. , eds. 1990 . “ Perspectives on ab initio calculations ” . In Reviews in Computational Chemistry 373 – 382 . New York : VCH .
- Davidson , E. R. and E. , Clementi , eds. 1990 . “ MELD: a many electron description ” . In MOTECC: Modern Techniues in Computational Chemistry 553 – 592 . The Netherlands : Escom .
- Frey , R. F. , Davidson , E. R. and Dunning , T. H. , eds. 1990 . “ The Von Neumann-Wigner and Jahn-Teller theorems and their consequences ” . In Advances in Molecular Electronic Structure Theory, Vol. 1, Calculation and Characterization of Molecular Potential Energy Surfaces 213 – 262 . Greenwich, CT : Jai Press .
- Feller , D. , Davidson , E. R. and Maksic , Z. B. , eds. 1991 . “ Theoretical approaches to ESR spectroscopy ” . In Theoretical Models of Chemical Bonding Part 3. Molecular Spectroscopy, Electronic Structure and Intramolecular Interactions 429 Berlin : Springer-Verlag .
- Davidson , E. R. and Clementi , E. , eds. 1991 . “ MELD: a many electron description ” . In MOTECC: Modern Techniques in Computational Chemistry 381 – 433 . The Netherlands : Escom .
- Davidson , E. R. 1991 . Quantum theory of matter: introduction . Chem. Rev. , 91 : 649
- Davidson , E. R. 1993 . Molecular mechanics and modeling: overview . Chem. Rev. , 93 : 2337
- Davidson , E. R. and Clementi , E. , eds. 1993 . “ MELD: a many electron description ” . In METECC-94: Methods and Techniques in Computational Chemistry Vol. B , 209 – 274 . Cagliari, , Italy : STEF .
- Davidson , E. R. 1994 . “ Configuration interaction wave functions ” . In Relativistic anti Electron Correlation Effects in Molecules and Solids Edited by: Malli , G. L. 105 – 132 . New York : Plenum Press .
- Davidson , E. R. 1994 . “ MELDF: GAUSSIAN-based system for ab initio calculations ” . In OCPE Bloomington, IN. : Indiana University .
- Stillinger , F. H. , Andersen , H. C. , Auslander , L. , Beveridge , D. L. , Davidson , E. R. , Guida , W. C. , Kollman , P. A. , Lester , W. A. , Martin , Y. C. , Schatz , G. C. , Schlick , T. , Scott , L. R. , Summers , D. L. , Wolynes , P. G. , Houk , K. N. , Weidman , S. T. , Spencer , T. L. , Friedman , A. , Sacks , J. , Bass , H. , Castro , P. E. , Luce , R. D. , Muhly , P. S. , Nemhauser , G. , Nerode , A. , Olkin , I. , Peierls , R. , Richards , D. S. P. , Wheeler , M. F. , Zimmer , R. J. , Kettenring , J. , Tucker , J. R. , Alexander , J. , Obrien , R. E. , Wright , B. W. , Murray , R. C. , Przybylowicz , E. P. , Andersen , P. S. , Bonner , D. C. , Brodsky , P. H. , Caruthers , M. H. , Choppin , G. R. , Corson , F. P. , El-Sayed , M. , Fowler , J. S. , Fraserreid , B. O. , Giordan , J. C. , Gordon , J. G. , Hegedus , L. L. , Hirasaki , G. J. , Lauffenberger , D. A. , Lester , M. I. , Ray , W. H. , Somorjai , G. A. , Wise , J. J. , Raber , D. J. , Jones , M. P. , Paige , S. A. , Wong , T. M. , Zare , R. N. , Nicholson , R. S. , Adler , S. L. , Ceyer , S. T. , Graham , S. L. , Hermann , R. J. , Hughes , R. J. , Jackson , S. A. , Kellerman , K. I. , Mark , H. , Prince , T. A. , Scriven , L. E. , Seebass , A. R. , Silver , L. T. , Slichter , C. P. , Trivelpiece , A. W. , Winograd , S. , Zraket , C. A. and Metzger , C. A. 1995 . Mathematical Challenges from Theoretical/Computational Chemistry, Introduction 7 – 11 . Washington, DC : Nat'l. Acad. Press .
- Davidson , E. R. , ed. 1997 . Modern Electronic Structure Theory and Applications in Organic Chemistry Singapore : World Scientific Publishing .
- Hess , B. A. , Buenker , R. J. and Davidson , E. R. , eds. 1997 . Excited States of Complex Molecules, Chemical Physics Vol. 225 , Special issue,(1–3)
- Schleyer , P. V. R. , Allinger , N. L. , Clark , T. , Gasteiger , J. , Kollman , P. A. , Schaefer , H. F. III and Schreiner , P. R. , eds. 1998 . “ Natural orbitals, E. R. Davidson ” . In Encyclopedia of Computational Chemistry 1811 – 1813 . Chichester : John Wiley and Sons . in
- Davidson , E. R. , Jarzecki , A. A. and Hirao , K. , eds. 1999 . “ Multi-reference perturbation theory ” . In Recent Advances in Multireference Methods, Recent Advances in Computational Chemistry Vol. 4 , 31 – 63 . Singapore : World Scientific Publishing .
- Bawagan , A. D. O. , Davidson , E. R. , Prigogine , I. , Handy , N. C. and Rice , S. A. , eds. 1999 . “ Understanding electron correlation: recent progress in molecular synchrotron photoelectron spectroscopy ” . In Advances in Chemical Physics Vol. 110 , 215 – 266 . New York : John Wiley and Sons, Inc. .