| Year |
Citation |
Score |
| 2021 |
Davidson ER, Ortiz JV, Staroverov VN. Publisher's Note: "Complete-active-space extended Koopmans theorem method" [J. Chem. Phys. 155, 051102 (2021)]. The Journal of Chemical Physics. 155: 089901. PMID 34470338 DOI: 10.1063/5.0066239 |
0.507 |
|
| 2021 |
Davidson ER, Ortiz JV, Staroverov VN. Complete-active-space extended Koopmans theorem method. The Journal of Chemical Physics. 155: 051102. PMID 34364362 DOI: 10.1063/5.0058080 |
0.563 |
|
| 2018 |
Feller D, Davidson ER. A theoretical study of the adiabatic and vertical ionization potentials of water. The Journal of Chemical Physics. 148: 234308. PMID 29935496 DOI: 10.1063/1.5037346 |
0.381 |
|
| 2016 |
Yang Y, Davidson ER, Yang W. Nature of ground and electronic excited states of higher acenes. Proceedings of the National Academy of Sciences of the United States of America. 113: E5098-107. PMID 27528690 DOI: 10.1073/Pnas.1606021113 |
0.355 |
|
| 2015 |
Goings JJ, Ding F, Davidson ER, Li X. Approximate singly excited states from a two-component Hartree-Fock reference. The Journal of Chemical Physics. 143: 144106. PMID 26472362 DOI: 10.1063/1.4932540 |
0.378 |
|
| 2015 |
Bazante AP, Davidson ER, Bartlett RJ. The benzene radical anion: A computationally demanding prototype for aromatic anions. The Journal of Chemical Physics. 142: 204304. PMID 26026444 DOI: 10.1063/1.4921261 |
0.407 |
|
| 2015 |
Yang Y, Peng D, Davidson ER, Yang W. Singlet-triplet energy gaps for diradicals from particle-particle random phase approximation. The Journal of Physical Chemistry. A. 119: 4923-32. PMID 25891638 DOI: 10.1021/Jp512727A |
0.428 |
|
| 2014 |
Feller D, Peterson KA, Davidson ER. A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster techniques. The Journal of Chemical Physics. 141: 104302. PMID 25217911 DOI: 10.1063/1.4894482 |
0.372 |
|
| 2014 |
Plakhutin BN, Davidson ER. Canonical form of the Hartree-Fock orbitals in open-shell systems. The Journal of Chemical Physics. 140: 014102. PMID 24410216 DOI: 10.1063/1.4849615 |
0.34 |
|
| 2010 |
Johnson ER, Yang W, Davidson ER. Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness. The Journal of Chemical Physics. 133: 164107. PMID 21033775 DOI: 10.1063/1.3497190 |
0.434 |
|
| 2010 |
Davidson ER, Plakhutin BN. Koopmans's theorem in the restricted open-shell Hartree-Fock method. II. the second canonical set for orbitals and orbital energies Journal of Chemical Physics. 132. DOI: 10.1063/1.3418615 |
0.387 |
|
| 2009 |
Plakhutin BN, Davidson ER. Koopmans' theorem in the restricted open-shell Hartree-Fock method. 1. A variational approach. The Journal of Physical Chemistry. A. 113: 12386-95. PMID 19459641 DOI: 10.1021/Jp9002593 |
0.362 |
|
| 2009 |
Chen S, Chisholm MH, Davidson ER, English JB, Lichtenberger DL. Theoretical and spectroscopic investigations of the bonding and reactivity of (RO)3M[triple bond]N molecules, where M = Cr, Mo, and W. Inorganic Chemistry. 48: 828-37. PMID 19099428 DOI: 10.1021/Ic801786U |
0.343 |
|
| 2009 |
Plakhutin BN, Davidson ER. Comment on "combined open shell Hartree-Fock theory of atomic-molecular and nuclear systems" [J. Math. Chem. 42 (2007) 177] Journal of Mathematical Chemistry. 45: 859-866. DOI: 10.1007/S10910-008-9396-1 |
0.313 |
|
| 2009 |
Davidson ER, Stenkamp LZ. SCF methods for excited states International Journal of Quantum Chemistry. 10: 21-31. DOI: 10.1002/Qua.560100803 |
0.326 |
|
| 2007 |
Izmaylov AF, Staroverov VN, Scuseria GE, Davidson ER. Self-consistent effective local potentials. The Journal of Chemical Physics. 127: 084113. PMID 17764235 DOI: 10.1063/1.2768351 |
0.677 |
|
| 2007 |
Davidson ER, Clark AE. Analysis of wave functions for open-shell molecules. Physical Chemistry Chemical Physics : Pccp. 9: 1881-94. PMID 17431517 DOI: 10.1039/B616481C |
0.702 |
|
| 2007 |
Mader EA, Davidson ER, Mayer JM. Large ground-state entropy changes for hydrogen atom transfer reactions of iron complexes. Journal of the American Chemical Society. 129: 5153-66. PMID 17402735 DOI: 10.1021/Ja0686918 |
0.314 |
|
| 2007 |
Izmaylov AF, Staroverov VN, Scuseria GE, Davidson ER, Stoltz G, Cancès E. The effective local potential method: implementation for molecules and relation to approximate optimized effective potential techniques. The Journal of Chemical Physics. 126: 084107. PMID 17343440 DOI: 10.1063/1.2434784 |
0.688 |
|
| 2006 |
Staroverov VN, Scuseria GE, Davidson ER. Effective local potentials for orbital-dependent density functionals. The Journal of Chemical Physics. 125: 081104. PMID 16964994 DOI: 10.1063/1.2345650 |
0.659 |
|
| 2006 |
Isborn CM, Davidson ER, Robinson BH. Ab initio diradical/zwitterionic polarizabilities and hyperpolarizabilities in twisted double bonds. The Journal of Physical Chemistry. A. 110: 7189-96. PMID 16737270 DOI: 10.1021/Jp056580+ |
0.334 |
|
| 2006 |
Staroverov VN, Scuseria GE, Davidson ER. Optimized effective potentials yielding Hartree-Fock energies and densities. The Journal of Chemical Physics. 124: 141103. PMID 16626173 DOI: 10.1063/1.2194546 |
0.692 |
|
| 2006 |
Staroverov VN, Scuseria GE, Perdew JP, Davidson ER, Katriel J. High-density limit of the Perdew-Burke-Ernzerhof generalized gradient approximation and related density functionals Physical Review a - Atomic, Molecular, and Optical Physics. 74. DOI: 10.1103/Physreva.74.044501 |
0.659 |
|
| 2006 |
Davidson ER, Eichinger BE, Robinson BH. Hyperpolarizability: Calibration of theoretical methods for chloroform, water, acetonitrile, and p-nitroaniline Optical Materials. 29: 360-364. DOI: 10.1016/J.Optmat.2006.03.031 |
0.311 |
|
| 2006 |
Mayer JM, Mader EA, Roth JP, Bryant JR, Matsuo T, Dehestani A, Bales BC, Watson EJ, Osako T, Valliant-Saunders K, Lam WH, Hrovat DA, Borden WT, Davidson ER. Stoichiometric oxidations of σ-bonds: Radical and possible non-radical pathways Journal of Molecular Catalysis a: Chemical. 251: 24-33. DOI: 10.1016/J.Molcata.2006.02.010 |
0.489 |
|
| 2006 |
Bruhn G, Davidson ER, Mayer I, Clark AE. Löwdin population analysis with and without rotational invariance International Journal of Quantum Chemistry. 106: 2065-2072. DOI: 10.1002/Qua.20981 |
0.674 |
|
| 2006 |
Ayers PW, Davidson ER. Necessary conditions for the N-representability of pair distribution functions International Journal of Quantum Chemistry. 106: 1487-1498. DOI: 10.1002/Qua.20880 |
0.327 |
|
| 2005 |
Lam WH, Gaspar PP, Hrovat DA, Trieber DA, Davidson ER, Borden WT. Computational studies of the thermal fragmentation of P-arylphosphiranes: have arylphosphinidenes been generated by this method? Journal of the American Chemical Society. 127: 9886-94. PMID 15998095 DOI: 10.1021/Ja050891G |
0.54 |
|
| 2005 |
Dehestani A, Lam WH, Hrovat DA, Davidson ER, Borden WT, Mayer JM. Ligand-assisted reduction of osmium tetroxide with molecular hydrogen via a [3+2] mechanism. Journal of the American Chemical Society. 127: 3423-32. PMID 15755161 DOI: 10.1021/Ja043777R |
0.48 |
|
| 2005 |
Davidson ER, Clark AE. Spin polarization and annihilation for radicals and diradicals International Journal of Quantum Chemistry. 103: 1-9. DOI: 10.1002/Qua.20478 |
0.685 |
|
| 2004 |
Staroverov VN, Scuseria GE, Perdew JP, Tao J, Davidson ER. Energies of isoelectronic atomic ions from a successful metageneralized gradient approximation and other density functional Physical Review a - Atomic, Molecular, and Optical Physics. 70: 012502-1-012502-7. DOI: 10.1103/Physreva.70.012502 |
0.657 |
|
| 2004 |
Davidson ER. Bonding in FHF -, (HF) 2, and FHF International Journal of Quantum Chemistry. 98: 317-324. DOI: 10.1002/Qua.20019 |
0.368 |
|
| 2003 |
Clark AE, Davidson ER, Zaleski JM. A TDDFT description of the low-energy excited states of copper and zinc metalloenediynes. Chemical Communications (Cambridge, England). 2876-7. PMID 14680219 DOI: 10.1039/B308633J |
0.684 |
|
| 2003 |
Clark AE, Davidson ER. p-Benzyne derivatives that have exceptionally small singlet-triplet gaps and even a triplet ground state. The Journal of Organic Chemistry. 68: 3387-96. PMID 12713336 DOI: 10.1021/Jo026824B |
0.71 |
|
| 2003 |
Chisholm MH, Davidson ER, Quinlan KB. An investigation into the relative influence of alkoxide and thiolate ligands on the metal-carbon triple bond in X3M≡CH compounds, where M = CR, MO and W and X = OH, SH, OCH3, SCH3, OCF3 and SCF3 from electronic structure calculations Polyhedron. 22: 145-152. DOI: 10.1016/S0277-5387(02)01260-3 |
0.36 |
|
| 2003 |
Clark AE, Davidson ER. Population analyses that utilize projection operators International Journal of Quantum Chemistry. 93: 384-394. DOI: 10.1002/Qua.10576 |
0.667 |
|
| 2003 |
O'Brien TA, Davidson ER. Semiempirical local spin: Theory and implementation of the ZILSH method for predicting Heisenberg exchange constants of polynuclear transition metal complexes International Journal of Quantum Chemistry. 92: 294-325. DOI: 10.1002/Qua.10513 |
0.351 |
|
| 2002 |
DAVIDSON ER, CLARK AE. Local spin II Molecular Physics. 100: 373-383. DOI: 10.1080/00268970110095651 |
0.68 |
|
| 2002 |
Gérard H, Davidson ER, Eisenstein O. Comparison of α CH and CF activation in alkyl transition metal complexes: A DFT and CASSCF study Molecular Physics. 100: 533-540. DOI: 10.1080/00268970110092357 |
0.336 |
|
| 2002 |
Davidson ER, Clark AE. Model molecular magnets Journal of Physical Chemistry A. 106: 7456-7461. DOI: 10.1021/Jp026123I |
0.698 |
|
| 2002 |
Clark AE, Davidson ER. Local spin III: Wave function analysis along a reaction coordinate, H atom abstraction, and addition processes of benzyne Journal of Physical Chemistry A. 106: 6890-6896. DOI: 10.1021/Jp020992Q |
0.696 |
|
| 2002 |
Staroverov VN, Davidson ER. Corrigendum to “The cope rearrangement in theoretical retrospect” [J. Mol. Struct. (Theochem) 573 (2001) 81–89] Journal of Molecular Structure: Theochem. 617: 225. DOI: 10.1016/S0166-1280(02)00385-8 |
0.576 |
|
| 2002 |
Chen F, Davidson ER. The effect of the basis set superposition error on the geometry optimization of the p-DFB-N2 complex Chemical Physics Letters. 360: 99-103. DOI: 10.1016/S0009-2614(02)00807-2 |
0.322 |
|
| 2001 |
Clark AE, Davidson ER. Model studies of hydrogen atom addition and abstraction processes involving ortho-, meta-, and para-benzynes. Journal of the American Chemical Society. 123: 10691-8. PMID 11674001 DOI: 10.1021/Ja0159620 |
0.686 |
|
| 2001 |
Clark AE, Davidson ER, Zaleski JM. UDFT and MCSCF descriptions of the photochemical Bergman cyclization of enediynes. Journal of the American Chemical Society. 123: 2650-7. PMID 11456935 DOI: 10.1021/Ja0039987 |
0.698 |
|
| 2001 |
Koren PR, Chen F, Davidson ER. Theoretical study of the photoelectron spectra of gaseous Cu3Cl3 Molecular Physics. 99: 1329-1334. DOI: 10.1080/00268970110050209 |
0.8 |
|
| 2001 |
Staroverov VN, Davidson ER. Ab initio compton maps of small molecules Molecular Physics. 99: 175-186. DOI: 10.1080/00268970010007299 |
0.617 |
|
| 2001 |
Chen F, Davidson ER. Electronic, structural, and hyperfîne interaction investigations on rydberg molécules: NH4, OH3, and FH2 Journal of Physical Chemistry A. 105: 10915-10921. DOI: 10.1021/Jp013053R |
0.416 |
|
| 2001 |
Chen F, Davidson ER. Theoretical study of the electronic spectrum and ESR of the CH2OH radical Journal of Physical Chemistry A. 105: 4558-4562. DOI: 10.1021/Jp004458Z |
0.43 |
|
| 2001 |
Staroverov VN, Davidson ER. The cope rearrangement in theoretical retrospect Journal of Molecular Structure: Theochem. 573: 81-89. DOI: 10.1016/S0166-1280(01)00536-X |
0.602 |
|
| 2001 |
Staroverov VN, Davidson ER. A density functional method for degenerate spin-multiplet components Chemical Physics Letters. 340: 142-150. DOI: 10.1016/S0009-2614(01)00390-6 |
0.624 |
|
| 2001 |
Machado FBC, Ghanty TK, Chakravorty S, Davidson ER. Ab initio calculations on XFn q (X = I, Xe, Cs, and Ba; n = 1, 2, 4, and 6; q = -1, 0, +1, and +2) molecules International Journal of Quantum Chemistry. 81: 238-245. DOI: 10.1002/1097-461X(2001)81:3<238::Aid-Qua7>3.0.Co;2-T |
0.359 |
|
| 2000 |
Chisholm MH, Macintosh AM, Huffman JC, Wu D, Davidson ER, Clark RJ, Firth S. Dimolybdenum bis((S,S,S)-triisopropanolaminate(3-)): a blue compound with an unusual Mo-Mo triple bond. Inorganic Chemistry. 39: 3544-50. PMID 11196813 DOI: 10.1021/Ic991352D |
0.325 |
|
| 2000 |
Jarz?cki AA, Davidson ER. Kinetic and potential energy of isoelectronic atomic ions from density functional theory compared with exact values Molecular Physics. 98: 1089-1097. DOI: 10.1080/00268970050080456 |
0.351 |
|
| 2000 |
Coalter JN, Bollinger JC, Huffman JC, Werner-Zwanziger U, Caulton KG, Davidson ER, Gérard H, Clot E, Eisenstein O. Coordinated carbenes from electron-rich olefins on RuHCl(PPr3/(i))2 New Journal of Chemistry. 24: 9-26. DOI: 10.1039/A907624G |
0.323 |
|
| 2000 |
Ghanty TK, Staroverov VN, Koren PR, Davidson ER. Is the hydrogen bond in water dimer and ice covalent? Journal of the American Chemical Society. 122: 1210-1214. DOI: 10.1021/Ja9937019 |
0.76 |
|
| 2000 |
Staroverov VN, Davidson ER. Diradical character of the cope rearrangement transition state Journal of the American Chemical Society. 122: 186-187. DOI: 10.1021/Ja993375X |
0.575 |
|
| 2000 |
Huang D, Koren PR, Folting K, Davidson ER, Caulton KG. Facile and reversible cleavage of C-F bonds. Contrasting thermodynamic selectivity for Ru-CF2H vs F-Os=CFH Journal of the American Chemical Society. 122: 8916-8931. DOI: 10.1021/Ja001646U |
0.75 |
|
| 2000 |
Staroverov VN, Davidson ER. Transition regions in the Cope rearrangement of 1,5-hexadiene and its cyano derivatives Journal of the American Chemical Society. 122: 7377-7385. DOI: 10.1021/Ja001259K |
0.625 |
|
| 2000 |
Staroverov VN, Davidson ER. Distribution of effectively unpaired electrons Chemical Physics Letters. 330: 161-168. DOI: 10.1016/S0009-2614(00)01088-5 |
0.583 |
|
| 2000 |
Staroverov VN, Davidson ER. Charge Densities for Singlet and Triplet Electron Pairs International Journal of Quantum Chemistry. 77: 651-660. DOI: 10.1002/(Sici)1097-461X(2000)77:3<651::Aid-Qua6>3.0.Co;2-N |
0.589 |
|
| 2000 |
Staroverov VN, Davidson ER. Electron Distributions in Radicals International Journal of Quantum Chemistry. 77: 316-323. DOI: 10.1002/(Sici)1097-461X(2000)77:1<316::Aid-Qua30>3.0.Co;2-5 |
0.582 |
|
| 2000 |
Ghanty TK, Davidson ER. Theoretical Investigation of Electronic Structure and ESR Hyperfine Parameters for the CuH+ Molecule International Journal of Quantum Chemistry. 77: 291-300. DOI: 10.1002/(Sici)1097-461X(2000)77:1<291::Aid-Qua26>3.0.Co;2-7 |
0.305 |
|
| 1999 |
Ghanty TK, Davidson ER. Reassignment of the AlSi- photoelectron spectrum by ab initio configuration interaction calculations Molecular Physics. 96: 735-740. DOI: 10.1080/00268979909483009 |
0.42 |
|
| 1999 |
Zheng Y, Pang WN, Shang RC, Chen XJ, Brion CE, Ghanty TK, Davidson ER. Orbital momentum profiles and binding energy spectra for the complete valence shell of propane Journal of Chemical Physics. 111: 9526-9535. DOI: 10.1063/1.480284 |
0.411 |
|
| 1999 |
Knight LB, Bell BA, Cobranchi DP, Davidson ER. 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 1Σg+, 3Σu+, 5Σg+, and 7Σu+ electronic states Journal of Chemical Physics. 111: 3145-3154. DOI: 10.1063/1.479594 |
0.402 |
|
| 1999 |
Knight LB, Kaup JG, Petzoldt B, Ayyad R, Ghanty TK, Davidson ER. Electron spin resonance studies of 45Sc17O, 89Y17O, and 139La17O in rare gas matrices: Comparison with ab initio electronic structure and nuclear hyperfine calculations Journal of Chemical Physics. 110: 5658-5669. DOI: 10.1063/1.478464 |
0.372 |
|
| 1999 |
Ghanty TK, Davidson ER. Theoretical Interpretation of the Photoelectron Spectra of Al3O2- and Al3O3- Journal of Physical Chemistry A. 103: 8985-8993. DOI: 10.1021/Jp9925839 |
0.311 |
|
| 1999 |
Ghanty TK, Davidson ER. Electronic Structure and Low-Lying Electronic States of A13O and A13O-: Photoelectron Spectrum of Al3O- Journal of Physical Chemistry A. 103: 2867-2872. DOI: 10.1021/Jp984555G |
0.358 |
|
| 1999 |
Jarzȩcki AA, Gajewski J, Davidson ER. Thermal rearrangements of norcaradiene Journal of the American Chemical Society. 121: 6928-6935. DOI: 10.1021/Ja984471L |
0.352 |
|
| 1999 |
Jarȩcki AA, Davidson ER. Density functional theory calculations for F- Chemical Physics Letters. 300: 44-52. DOI: 10.1016/S0009-2614(98)01367-0 |
0.354 |
|
| 1998 |
Jarzȩcki AA, Davidson ER. Ground-state energies of isoelectronic atomic series from density-functional theory: Exploring the accuracy of density functionals Physical Review a - Atomic, Molecular, and Optical Physics. 58: 1902-1909. DOI: 10.1103/Physreva.58.1902 |
0.358 |
|
| 1998 |
Knight LB, Rice WE, Moore L, Davidson ER, Dailey RS. Theoretical and electron spin resonance studies of the H⋯H, H⋯D, and D⋯D spin-pair radicals in rare gas matrices: A case of extreme singlet-triplet mixing Journal of Chemical Physics. 109: 1409-1424. DOI: 10.1063/1.476714 |
0.785 |
|
| 1998 |
Jarzçcki AA, Davidson ER. Does unrestricted møller-plesset perturbation theory for low spin converge when the system has a triplet ground state? Journal of Physical Chemistry A. 102: 4742-4746. DOI: 10.1021/Jp981290X |
0.348 |
|
| 1998 |
Rolke J, Zheng Y, Brion CE, Wang YA, Davidson ER. Valence orbital electron momentum distributions for oxygen: Comparison of EMS measurements with theory Chemical Physics. 230: 153-186. DOI: 10.1016/S0301-0104(98)00012-3 |
0.424 |
|
| 1998 |
Staroverov VN, Davidson ER. The reduced model space method in multireference second-order perturbation theory Chemical Physics Letters. 296: 435-444. DOI: 10.1016/S0009-2614(98)01092-6 |
0.598 |
|
| 1998 |
Bawagan ADO, Ghanty TK, Davidson ER, Tan KH. A peculiar excited electronic state of allene (1,2-propadiene) Chemical Physics Letters. 287: 61-69. DOI: 10.1016/S0009-2614(98)00155-9 |
0.387 |
|
| 1998 |
Davidson ER, Jarzȩcki AA. Zero point corrections to vertical excitation energies Chemical Physics Letters. 285: 155-159. DOI: 10.1016/S0009-2614(98)00009-8 |
0.331 |
|
| 1998 |
Davidson ER. [2.2.2]propellane rearrangements Chemical Physics Letters. 284: 301-307. DOI: 10.1016/S0009-2614(97)01440-1 |
0.37 |
|
| 1997 |
Lermer N, Todd BR, Cann NM, Zheng Y, Brion CE, Yang Z, Davidson ER. Electron momentum spectroscopy of H2 and D2: Ionization to ground and excited final states Physical Review a - Atomic, Molecular, and Optical Physics. 56: 1393-1402. DOI: 10.1103/Physreva.56.1393 |
0.354 |
|
| 1997 |
Knight LB, Kirk TJ, Herlong J, Kaup JG, Davidson ER. Electron spin resonance matrix isolation studies of 27Al16,17O, 69,71Ga16,17O and 115In16,17O: Observed hyperfine interactions compared with ab initio theoretical results Journal of Chemical Physics. 107: 7011-7019. DOI: 10.1063/1.475164 |
0.346 |
|
| 1997 |
Bawagan ADO, Desjardins SJ, Dailey R, Davidson ER. Correlation states of propene Journal of Chemical Physics. 107: 4295-4306. DOI: 10.1063/1.474770 |
0.787 |
|
| 1997 |
Davidson ER, Frey RF. Density functional calculations for Mgn+ clusters Journal of Chemical Physics. 106: 2331-2341. DOI: 10.1063/1.473096 |
0.344 |
|
| 1997 |
Rolke J, Zheng Y, Brion CE, Chakravorty SJ, Davidson ER, McCarthy IE. 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 calculations Chemical Physics. 215: 191-205. DOI: 10.1016/S0301-0104(96)00322-9 |
0.4 |
|
| 1997 |
Machado FBC, Davidson ER. The ground state of ethylene Journal of Molecular Structure: Theochem. 400: 169-176. DOI: 10.1016/S0166-1280(97)90279-7 |
0.354 |
|
| 1997 |
Fan XW, Chen XJ, Zhou SJ, Zheng Y, Brion CE, Frey R, Davidson ER. Imaging of the outer valence orbitals of CO by electron momentum spectroscopy - Comparison with high level MRSD-CI and DFT calculations Chemical Physics Letters. 276: 346-352. DOI: 10.1016/S0009-2614(97)00803-8 |
0.429 |
|
| 1997 |
Bawagan ADO, Davidson ER. The potential energy surfaces of He2 +: Implications for femtosecond spectroscopy Chemical Physics Letters. 266: 499-506. DOI: 10.1016/S0009-2614(97)00045-6 |
0.375 |
|
| 1996 |
Davidson ER. Insights into theoretical quantum chemistry from electron momentum spectroscopy Canadian Journal of Physics. 74: 757-762. DOI: 10.1139/P96-109 |
0.38 |
|
| 1996 |
Lermer N, Todd BR, Cann NM, Brion CE, Zheng Y, Chakravorty S, Davidson ER. Electron momentum spectroscopy experiments and calculations for the production of excited states of He+ and H2 + Canadian Journal of Physics. 74: 748-756. DOI: 10.1139/P96-108 |
0.351 |
|
| 1996 |
Davidson ER, Van Wang A. Ab initio calculations on excited molecular ions of ethylene and acetylene Australian Journal of Physics. 49: 247-260. DOI: 10.1071/Ph960247 |
0.368 |
|
| 1996 |
Knight LB, Babb R, Ray M, Banisaukas TJ, Russon L, Dailey RS, Davidson ER. An electron spin resonance investigation of vanadium dioxide ( 51 V 16 O 2 and 51 V 17 O 2 ) and 51 V 17 O in neon matrices with preliminary assignments for VO 3 and V +2 : Comparison with ab initio theoretical calculations Journal of Chemical Physics. 105: 10237-10250. DOI: 10.1063/1.472953 |
0.802 |
|
| 1996 |
Knight LB, Banisaukas JJ, Babb R, Davidson ER. Electron spin resonance matrix isolation and ab initio theoretical investigations of69,71GaH2, 69,71GaD2, H69,71GaCH3 and D69,71GaCD3 Journal of Chemical Physics. 105: 6607-6615. DOI: 10.1063/1.471974 |
0.41 |
|
| 1996 |
Chakravorty SJ, Davidson ER. Refinement of the asymptotic z expansion for the ground-state correlation energies of atomic ions Journal of Physical Chemistry. 100: 6167-6172. DOI: 10.1021/Jp952803S |
0.39 |
|
| 1996 |
Davidson ER. The spatial extent of the v state of ethylene and its relation to dynamic correlation in the cope rearrangement Journal of Physical Chemistry. 100: 6161-6166. DOI: 10.1021/Jp952794N |
0.327 |
|
| 1996 |
Borden aWT, Davidson ER. The Importance Of Including Dynamic Electron Correlation In Ab Initio Calculations Accounts of Chemical Research. 29: 67-75. DOI: 10.1021/Ar950134V |
0.359 |
|
| 1996 |
Knight LB, Babb R, Ray M, Banisaukas TJ, Russon L, Dailey RS, Davidson ER. An electron spin resonance investigation of vanadium dioxide (51V16O2 and51V17O2) and51V17O in neon matrices with preliminary assignments for VO3 and V2 +: Comparison with ab initio theoretical calculations Journal of Chemical Physics. 105: 10237-10250. |
0.794 |
|
| 1995 |
Knight LB, Rice WE, Moore L, Davidson ER. ESR observation of the H⋅⋅⋅H, H⋅⋅⋅D, and D⋅⋅⋅D spin‐pair radicals in rare gas matrices Journal of Chemical Physics. 103: 5275-5278. DOI: 10.1063/1.470563 |
0.333 |
|
| 1995 |
Moghaddam MS, Dejardins SJ, Bawagan ADO, Tan KH, Wang Y, Davidson ER. Study of correlation states of acetylene by synchrotron photoelectron spectroscopy The Journal of Chemical Physics. 103: 10537-10547. DOI: 10.1063/1.469837 |
0.331 |
|
| 1995 |
Desjardins SJ, Bawagan ADO, Liu ZF, Tan KH, Wang Y, Davidson ER. Correlation states of ethylene The Journal of Chemical Physics. 102: 6385-6399. DOI: 10.1063/1.469354 |
0.345 |
|
| 1995 |
Davidson ER, Gajewski JJ, Shook CA, Cohen T. Theory and mechanism of the allylidenecyclopropane to methylenecyclopentene thermal isomerization Journal of the American Chemical Society. 117: X-8500. DOI: 10.1021/Ja00138A001 |
0.359 |
|
| 1995 |
Rolke J, Cann N, Zheng Y, Hollebone BP, Brion CE, Wang YA, Davidson ER. 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 Chemical Physics. 201: 1-21. DOI: 10.1016/0301-0104(95)00241-2 |
0.432 |
|
| 1995 |
Mahmud S, Davidson ER. Theoretical study of the adsorption of carbon monoxide on a NaCl (100) surface Surface Science. 322: 342-360. DOI: 10.1016/0039-6028(95)90043-8 |
0.353 |
|
| 1995 |
Davidson ER. Construction of open shell perturbation theory Chemical Physics Letters. 241: 432-437. DOI: 10.1016/0009-2614(95)00675-T |
0.321 |
|
| 1995 |
Davidson ER, Chakravorty SJ. Reply to comment on "A possible definition of basis set superposition error" Chemical Physics Letters. 241: 146-148. DOI: 10.1016/0009-2614(95)00612-8 |
0.321 |
|
| 1995 |
Ju G, Machado FBC, Davidson ER. On electron correlation in NaCl2 International Journal of Quantum Chemistry. 54: 299-304. DOI: 10.1002/Qua.560540505 |
0.343 |
|
| 1995 |
Kozlowski PM, Davidson ER. One‐electron properties of molecules calculated using second‐order multireference perturbation theory International Journal of Quantum Chemistry. 53: 149-160. DOI: 10.1002/Qua.560530203 |
0.33 |
|
| 1994 |
Song X, Davidson ER, Gwaltney SR, Reilly JP. High‐resolution zero kinetic energy photoelectron spectra of para‐n‐propylaniline Journal of Chemical Physics. 100: 5411-5421. DOI: 10.1063/1.467158 |
0.649 |
|
| 1994 |
Knight LB, Cleveland CB, Frey RF, Davidson ER. Electron spin resonance investigation of small magnesium cluster cation radicals, MgN +, in neon and argon matrices at 4 K: Comparison with ab initio calculations The Journal of Chemical Physics. 100: 7867-7874. DOI: 10.1063/1.466833 |
0.37 |
|
| 1994 |
Desjardins SJ, Bawagan ADO, Tan KH, Wang Y, Davidson ER. The interesting photon energy dependence of a correlation peak of ethylene Chemical Physics Letters. 227: 519-526. DOI: 10.1016/0009-2614(94)00840-X |
0.326 |
|
| 1994 |
Kozlowski PM, Davidson ER. Construction of open shell perturbation theory invariant with respect to orbital degeneracy Chemical Physics Letters. 226: 440-446. DOI: 10.1016/0009-2614(94)00763-2 |
0.325 |
|
| 1994 |
Kozlowski PM, Davidson ER. Test of a new multi-reference Møller-Plesset perturbation theory Chemical Physics Letters. 222: 615-620. DOI: 10.1016/0009-2614(94)00402-1 |
0.325 |
|
| 1994 |
Song X, Davidson ER, Gwaltney SR, Reilly JP. High-resolution zero kinetic energy photoelectron spectra of para-n-propylaniline The Journal of Chemical Physics. 100: 5411-5421. |
0.604 |
|
| 1993 |
Chakravorty SJ, Gwaltney SR, Davidson ER, Parpia FA, p Fischer CF. Ground-state correlation energies for atomic ions with 3 to 18 electrons. Physical Review. A. 47: 3649-3670. PMID 9909371 DOI: 10.1103/Physreva.47.3649 |
0.685 |
|
| 1993 |
Song X, Yang M, Davidson ER, Reilly JP. Zero kinetic energy photoelectron spectra of jet-cooled aniline The Journal of Chemical Physics. 99: 3224-3233. DOI: 10.1063/1.465131 |
0.373 |
|
| 1993 |
Chakravorty SJ, Davidson ER. The water dimer: Correlation energy calculations Journal of Physical Chemistry. 97: 6373-6383. DOI: 10.1021/J100126A011 |
0.389 |
|
| 1993 |
Racine SC, Davidson ER. Electron correlation contribution to the hydrogen bond in hydrogen fluoride dimer The Journal of Physical Chemistry. 97: 6367-6372. DOI: 10.1021/J100126A010 |
0.348 |
|
| 1993 |
Machado FBC, Ju GZ, Davidson ER. Alkali-metal dihalide molecules. Electronic spectrum Journal of Physical Chemistry. 97: 5882-5885. DOI: 10.1021/J100124A017 |
0.334 |
|
| 1993 |
Machado FBC, Davidson ER. Binding energy of chromium hexacarbonyl. 2. Revisited with correlation effects Journal of Physical Chemistry. 97: 4397-4403. DOI: 10.1021/J100119A024 |
0.315 |
|
| 1993 |
White JC, Davidson ER. Comparison of ab initio and multipole determinations of the electrostatic interaction of acetamide dimers Journal of Molecular Structure: Theochem. 282: 19-31. DOI: 10.1016/0166-1280(93)85030-3 |
0.325 |
|
| 1992 |
Maxwell CJ, Machado FBC, Davidson ER. Momentum distributions, spin distributions, and bonding in methylamine and its radical cation Journal of the American Chemical Society. 114: 6496-6504. DOI: 10.1021/Ja00042A033 |
0.37 |
|
| 1992 |
Getty SJ, Davidson ER, Borden WT. Stereomutation of cyclopropane revisited. An ab initio investigation of the potential surface and calculation of secondary isotope effects Journal of the American Chemical Society. 114: 2085-2093. DOI: 10.1021/Ja00032A023 |
0.583 |
|
| 1992 |
Rossi AR, Davidson ER. A theoretical study of the X-ray photoelectron ionization energies of related carbonyl compounds: Formaldehyde, acetaldehyde, and acetone Journal of Physical Chemistry. 96: 10682-10687. DOI: 10.1021/J100205A021 |
0.371 |
|
| 1992 |
Ju G, Davidson ER. Alkali-metal dihalide molecules The Journal of Physical Chemistry. 96: 3683-3688. DOI: 10.1021/J100188A024 |
0.34 |
|
| 1992 |
Kunze KL, Davidson ER. Energetics and electronic structure of chromium hexacarbonyl Journal of Physical Chemistry. 96: 2129-2141. DOI: 10.1021/J100184A022 |
0.343 |
|
| 1992 |
Duffy P, Clark SAC, Brion CE, Casida ME, Chong DP, Davidson ER, Maxwell C. Electron momentum spectroscopy of the valence orbitals of acetylene: Quantitative comparisons using near Hartree-Fock limit and correlated wavefunctions Chemical Physics. 165: 183-199. DOI: 10.1016/0301-0104(92)87036-9 |
0.437 |
|
| 1992 |
Murray CW, Davidson ER. Theoretical calculation of the photoelectron spectrum of ethylene Chemical Physics Letters. 190: 231-235. DOI: 10.1016/0009-2614(92)85331-4 |
0.338 |
|
| 1992 |
Guan-Zhi J, Wen-Sheng B, Davidson ER. Study on the dynamic resonance of the L-H-L system: H + ClH Theoretica Chimica Acta. 83: 331-338. DOI: 10.1007/Bf01113059 |
0.3 |
|
| 1992 |
Murray C, Davidson ER. Different forms of perturbation theory for the calculation of the correlation energy International Journal of Quantum Chemistry. 43: 755-768. DOI: 10.1002/Qua.560430604 |
0.343 |
|
| 1992 |
Murray C, Racine SC, Davidson ER. Calculations on model systems using quasi-degenerate variational perturbation theory with an average pair correction International Journal of Quantum Chemistry. 42: 273-285. DOI: 10.1002/Qua.560420204 |
0.342 |
|
| 1991 |
Davidson ER, Hagstrom SA, Chakravorty SJ, Umar VM, Fischer CF. Ground-state correlation energies for two- to ten-electron atomic ions. Physical Review. A. 44: 7071-7083. PMID 9905848 DOI: 10.1103/Physreva.44.7071 |
0.405 |
|
| 1991 |
Reeves MS, Davidson ER. Potential surface symmetry and vibronic wave functions for methane cation The Journal of Chemical Physics. 95: 6551-6561. DOI: 10.1063/1.461525 |
0.713 |
|
| 1991 |
Murray C, Davidson ER. Perturbation theory for open shell systems Chemical Physics Letters. 187: 451-454. DOI: 10.1016/0009-2614(91)80281-2 |
0.312 |
|
| 1990 |
Davidson ER. Corollary to density-functional theory. Physical Review. A. 42: 2539-2541. PMID 9904320 DOI: 10.1103/Physreva.42.2539 |
0.32 |
|
| 1990 |
White JC, Davidson ER. An analysis of the hydrogen bond in ice The Journal of Chemical Physics. 93: 8029-8035. DOI: 10.1063/1.459332 |
0.318 |
|
| 1990 |
Du P, Davidson ER. Ab initio study on the excitation energies of the protonated Schiff base of 11-cis-retinal Journal of Physical Chemistry. 94: 7013-7020. DOI: 10.1021/J100381A019 |
0.324 |
|
| 1990 |
Du P, Racine SC, Davidson ER. Theoretical study of the excitation energies of methaniminium cation, propeniminium cation, and propenimine Journal of Physical Chemistry®. 94: 3944-3951. DOI: 10.1021/J100373A015 |
0.338 |
|
| 1990 |
Davidson ER, Feller D, Boyle CM, Adamowicz L, Clark SAC, Brion CE. Hartree-Fock limit and configuration interaction calculations of the ion-molecule overlap amplitude for hydrogen fluoride: Comparison with EMS experiments Chemical Physics. 147: 45-50. DOI: 10.1016/0301-0104(90)85019-S |
0.397 |
|
| 1990 |
Lunell S, Feller D, Davidson ER. Configuration interaction calculations on the propane radical cation, C3H 8 + Theoretica Chimica Acta. 77: 111-122. DOI: 10.1007/Bf01114536 |
0.379 |
|
| 1990 |
Tupper KJ, Davidson ER, Gajewski JJ. The estimation of electron affinities from ab initio 1 s orbital energies Theoretica Chimica Acta. 78: 25-30. DOI: 10.1007/Bf01112350 |
0.368 |
|
| 1990 |
Davidson ER. The correlation potential for two‐electron atomic ions International Journal of Quantum Chemistry. 37: 811-819. DOI: 10.1002/Qua.560370609 |
0.326 |
|
| 1989 |
Frey RF, Davidson ER. Energy partitioning of the self‐consistent field interaction energy of ScCO Journal of Chemical Physics. 90: 5555-5562. DOI: 10.1063/1.456408 |
0.363 |
|
| 1989 |
Frey RF, Davidson ER. Analysis of the bond energy of ScCO Journal of Chemical Physics. 90: 5541-5554. DOI: 10.1063/1.456407 |
0.327 |
|
| 1989 |
Feller D, Davidson ER. The electron affinity of oxygen: A systematic configuration interaction approach The Journal of Chemical Physics. 90: 1024-1030. DOI: 10.1063/1.456154 |
0.428 |
|
| 1989 |
Knight LB, Cobranchi ST, Petty JT, Earl EA, Feller D, Davidson ER. Electron spin resonance investigations of 11B12C, 11B13C, and 10B12C in neon, argon, and krypton matrices at 4 K: Comparison with theoretical results Journal of Chemical Physics. 90: 690-699. DOI: 10.1063/1.456148 |
0.402 |
|
| 1989 |
Clark SAC, Brion CE, Davidson ER, Boyle C. 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 Chemical Physics. 136: 55-66. DOI: 10.1016/0301-0104(89)80128-4 |
0.397 |
|
| 1989 |
Choi JY, Davidson ER, Lee I. AM1 studies on the potential energy surface for the proton transfer in protonated water clusters, H+(H2O)n Journal of Computational Chemistry. 10: 163-175. DOI: 10.1002/Jcc.540100204 |
0.308 |
|
| 1988 |
Cave RJ, Davidson ER. Quasidegenerate Variational Perturbation Theory and the Calculation of First‐Order Properties from Variational Perturbation Theory Wave Functions Journal of Chemical Physics. 89: 6798-6814. DOI: 10.1063/1.455354 |
0.326 |
|
| 1988 |
Frey RF, Davidson ER. The Jahn–Teller distortion in SiH+4 Journal of Chemical Physics. 89: 4227-4234. DOI: 10.1063/1.454807 |
0.37 |
|
| 1988 |
Knight LB, Petty JT, Cobranchi ST, Feller D, Davidson ER. The generation of 12C31P and 13C31P by reactive laser vaporization for rare gas matrix electron spin resonance studies: Comparison with abinitio theoretical calculations Journal of Chemical Physics. 88: 3441-3450. DOI: 10.1063/1.454713 |
0.366 |
|
| 1988 |
Antolovic D, Davidson ER. A theoretical study of hydridocobalt carbonyls. II. Interdependence of geometry and electronic structure The Journal of Chemical Physics. 88: 4967-4978. DOI: 10.1063/1.454708 |
0.402 |
|
| 1988 |
Cave RJ, Davidson ER. Hylleraas variational perturbation theory: Application to correlation problems in molecular systems Journal of Chemical Physics. 88: 5770-5778. DOI: 10.1063/1.454535 |
0.331 |
|
| 1988 |
Feller D, Davidson ER. A multireference CI determination of the isotropic hyperfine constants for first row atoms B–F The Journal of Chemical Physics. 88: 7580-7587. DOI: 10.1063/1.454322 |
0.364 |
|
| 1988 |
Frey RF, Davidson ER. Potential energy surfaces of CH+4 Journal of Chemical Physics. 88: 1775-1785. DOI: 10.1063/1.454101 |
0.416 |
|
| 1988 |
White JC, Cave RJ, Davidson ER. An ab initio investigation of the stabilization of selected .beta.-substituted ethyl cations and .alpha.-substituted methyl cations Journal of the American Chemical Society. 110: 6308-6314. DOI: 10.1021/Ja00227A005 |
0.314 |
|
| 1988 |
Cave RJ, Davidson ER. Ab Initio Investigation of Several Low-lying States of All-trans Octatetraene The Journal of Physical Chemistry. 92: 2173-2177. DOI: 10.1021/J100319A019 |
0.349 |
|
| 1988 |
Cave RJ, Davidson ER. Theoretical investigation of several low-lying states of trans, trans-1, 3,5-hexatriene The Journal of Physical Chemistry. 92: 614-620. DOI: 10.1021/J100314A009 |
0.317 |
|
| 1988 |
Bawagan AO, Brion CE, Davidson ER, Boyle C, Frey RF. 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 Chemical Physics. 128: 439-455. DOI: 10.1016/0301-0104(88)90013-4 |
0.406 |
|
| 1988 |
French CL, Brion CE, Bawagan AO, Bagus PS, Davidson ER. Electron momentum spectroscopy of the valence orbitals of CO: Quantitative comparisons using wavefunctions up to the Hartree-Fock limit Chemical Physics. 121: 315-333. DOI: 10.1016/0301-0104(88)87237-9 |
0.414 |
|
| 1988 |
Bawagan AO, Müller-Fiedler R, Brion CE, Davidson ER, Boyle C. The valence orbitals of NH3 by electron momentum spectroscopy: Quantitative comparisons using Hartree-Fock limit and correlated wavefunctions Chemical Physics. 120: 335-357. DOI: 10.1016/0301-0104(88)87220-3 |
0.424 |
|
| 1988 |
Cave RJ, Davidson ER. Non-vertical excitation energies for low-lying singlet states of butadiene and hexatriene Chemical Physics Letters. 148: 190-196. DOI: 10.1016/0009-2614(88)80297-5 |
0.388 |
|
| 1987 |
Knight LB, Johannessen KD, Cobranchi DC, Earl EA, Feller D, Davidson ER. ESR andabinitiotheoretical studies of the cation radicals14N+4and15N+4: The trapping of ion–neutral reaction products in neon matrices at 4 K The Journal of Chemical Physics. 87: 885-897. DOI: 10.1063/1.453243 |
0.342 |
|
| 1987 |
Feller D, Boyle CM, Davidson ER. One‐electron properties of several small molecules using near Hartree–Fock limit basis sets The Journal of Chemical Physics. 86: 3424-3440. DOI: 10.1063/1.451999 |
0.333 |
|
| 1987 |
Antolovic D, Davidson ER. A theoretical study of some cobalt carbonyl complexes present in the catalytic cycle of hydroformylation Journal of the American Chemical Society. 109: 5828-5840. DOI: 10.1021/Ja00253A040 |
0.382 |
|
| 1987 |
Feller D, Davidson ER. Ab initio studies of [1.1.1]- and [2.2.2]propellane Journal of the American Chemical Society. 109: 4133-4139. DOI: 10.1021/Ja00248A001 |
0.357 |
|
| 1987 |
Knight LB, Gregory BW, Cobranchi ST, Feller D, Davidson ER. Laser sputtering generation of B2 for ESR matrix isolation studies: comparison with ab initio CI theoretical calculations Journal of the American Chemical Society. 109: 3521-3525. DOI: 10.1021/Ja00246A004 |
0.311 |
|
| 1987 |
Antolovic D, Davidson ER. Theoretical study of hydridocobalt carbonyls Journal of the American Chemical Society. 109: 977-985. DOI: 10.1021/Ja00238A003 |
0.381 |
|
| 1987 |
Cave RJ, Davidson ER. A theoretical investigation of some low-lying singlet states of 1,3-butadiene The Journal of Physical Chemistry. 91: 4481-4490. DOI: 10.1021/J100301A013 |
0.327 |
|
| 1987 |
Bawagan AO, Brion CE, Davidson ER, Feller D. Electron momentum spectroscopy of the valence orbitals of H2O and D2O: Quantitative comparisons using Hartree-Fock limit and correlated wavefunctions Chemical Physics. 113: 19-42. DOI: 10.1016/0301-0104(87)80217-3 |
0.413 |
|
| 1986 |
Knight LB, Ligon AR, Cobranchi ST, Cobranchi DP, Earl EA, Feller D, Davidson ER. Neon matrix ESR and CI theoretical investigation of 10BF+ and 11BF+: Photoionization of BF from reactive laser sputtering and high temperature sources Journal of Chemical Physics. 85: 5437-5445. DOI: 10.1063/1.451554 |
0.352 |
|
| 1986 |
Viswanathan KS, Sekreta E, Davidson ER, Reilly JP. Rotationally resolved laser photoelectron spectra of gas-phase NO: rotational propensity rules in photoionization The Journal of Physical Chemistry. 90: 5078-5084. DOI: 10.1021/J100412A040 |
0.306 |
|
| 1986 |
Davidson ER, Feller D. Basis Set Selection for Molecular Calculations Chemical Reviews. 86: 681-696. DOI: 10.1021/Cr00074A002 |
0.34 |
|
| 1985 |
Yoon BJ, Morokuma K, Davidson ER. Structure of ice Ih. Ab initio two‐ and three‐body water–water potentials and geometry optimization The Journal of Chemical Physics. 83: 1223-1231. DOI: 10.1063/1.449435 |
0.339 |
|
| 1985 |
Weeding T, Kwiram AL, Rawlings DC, Davidson ER. An experimental and theoretical study of the deuterium quadrupole coupling constants of glycine The Journal of Chemical Physics. 82: 3516-3526. DOI: 10.1063/1.448931 |
0.332 |
|
| 1985 |
Feller D, Davidson ER. Ab initio multireference CI determinations of the electron affinity of carbon and oxygen The Journal of Chemical Physics. 82: 4135-4141. DOI: 10.1063/1.448855 |
0.37 |
|
| 1985 |
Quenemoen K, Borden WT, Davidson ER, Feller D. Some aspects of the triplet di-π-methane rearrangement: Comparison of the ring opening of cyclopropyldicarbinyl and cyclopropylcarbinyl Journal of the American Chemical Society. 107: 5054-5059. DOI: 10.1021/Ja00304A006 |
0.479 |
|
| 1985 |
Feller D, Davidson ER, Borden WT. Ab initio calculations on the diphosphine radical cation (P2H4+.cntdot.) Journal of the American Chemical Society. 107: 2596-2597. DOI: 10.1021/Ja00295A004 |
0.547 |
|
| 1985 |
Feller D, Davidson ER. Difficulties inab initio CI calculations of the hyperfine structure of small radicals Theoretica Chimica Acta. 68: 57-67. DOI: 10.1007/Bf00698751 |
0.36 |
|
| 1985 |
Rawlings DC, Gouterman M, Davidson ER, Feller D. Theoretical investigations of Fe porphyrins. V. Low-lying electronic states of bisammineporphinatoiron(III) International Journal of Quantum Chemistry. 28: 823-842. DOI: 10.1002/Qua.560280613 |
0.387 |
|
| 1985 |
Rawlings DC, Gouterman M, Davidson ER, Feller D. Theoretical investigations of the electronic states of porphyrins. IV. Low-lying electronic states of bisammineporphinatoiron(II): THEORETICAL INVESTIGATIONS OF PORPHYRINS. IV International Journal of Quantum Chemistry. 28: 797-822. DOI: 10.1002/Qua.560280612 |
0.336 |
|
| 1985 |
Rawlings DC, Gouterman M, Davidson ER, Feller D. Theoretical investigations of the electronic states of porphyrins. III. Low-lying electronic states of porphinatoiron(II) International Journal of Quantum Chemistry. 28: 773-796. DOI: 10.1002/Qua.560280611 |
0.402 |
|
| 1985 |
FELLER D, DAVIDSON ER, BORDEN WT. ChemInform Abstract: AB INITIO CALCULATIONS ON THE DIPHOSPHINE RADICAL CATION (P2H4+.CNTDOT.) Chemischer Informationsdienst. 16. DOI: 10.1002/Chin.198535003 |
0.524 |
|
| 1984 |
Feller D, Davidson ER. Ab initio configuration interaction calculations of the hyperfine structure in small radicals The Journal of Chemical Physics. 80: 1006-1017. DOI: 10.1063/1.446826 |
0.387 |
|
| 1984 |
Knight LB, Steadman J, Miller PK, Bowman DE, Davidson ER, Feller D. ESR and ab initio theoretical studies of the cation radicals 12C2 16O+2, 12,13C2 16O+2, 13C2 16O+2, 12C2 16,17O+2, 12C2 17O+2, and 12,13C2 16,17O+2 isolated in neon matrices at 4 K. The use of matrix isolation for trapping ion–neutral reaction products The Journal of Chemical Physics. 80: 4593-4604. DOI: 10.1063/1.446543 |
0.309 |
|
| 1984 |
Morokuma K, Ohta K, Koga N, Obara S, Davidson ER. Potential-energy surfaces for chemical reactions. Dimerization of CH2 and SiH2, the S N2 reaction in gas-phase clusters and CH activation in transition-metal complexes Faraday Symposia of the Chemical Society. 19: 49. DOI: 10.1039/Fs9841900049 |
0.368 |
|
| 1984 |
Knight LB, Steadman J, Feller D, Davidson ER. Experimental evidence for a C2v (2B1) ground-state structure of the methane cation radical: ESR and ab initio CI investigations of methane cation radicals (CH4+ and CD2H2+) in neon matrixes at 4 K Journal of the American Chemical Society. 106: 3700-3701. DOI: 10.1021/Ja00324A066 |
0.319 |
|
| 1984 |
Osamura Y, Kato S, Morokuma K, Feller D, Davidson ER, Borden WT. Ab initio calculation of the transition state for the Cope rearrangement Journal of the American Chemical Society. 106: 3362-3363. DOI: 10.1021/Ja00323A055 |
0.522 |
|
| 1984 |
Feller D, Davidson ER, Borden WT. Allylic resonance - when is it unimportant? Journal of the American Chemical Society. 106: 2513-2519. DOI: 10.1021/Ja00321A004 |
0.472 |
|
| 1984 |
Davidson ER, Feller D. Molecular properties of water Chemical Physics Letters. 104: 54-58. DOI: 10.1016/0009-2614(84)85304-X |
0.349 |
|
| 1984 |
Rawlings DC, Davidson ER, Gouterman M. Theoretical investigations of the electronic states of porphyrins. II. Normal and hyper phosphorus porphyrins International Journal of Quantum Chemistry. 26: 251-274. DOI: 10.1002/Qua.560260210 |
0.419 |
|
| 1984 |
Rawlings DC, Davidson ER, Gouterman M. Theoretical invstigations of the electronic states of porphyrins. I. Basis set development and predicted spectrum of pyrrole International Journal of Quantum Chemistry. 26: 237-250. DOI: 10.1002/Qua.560260209 |
0.407 |
|
| 1984 |
Pelissier M, Davidson ER. Bonding in alkali metal homonuclear diatomics International Journal of Quantum Chemistry. 25: 723-731. DOI: 10.1002/Qua.560250411 |
0.333 |
|
| 1984 |
Pelissier M, Davidson ER. Frozen orbital effects in the computation of excitation energies of the iron atom International Journal of Quantum Chemistry. 25: 483-491. DOI: 10.1002/Qua.560250304 |
0.34 |
|
| 1984 |
Osamura Y, Kato S, Morokuma K, Feller D, Davidson ER, Borden WT. Ab Initio Calculation Of The Transition State For The Cope Rearrangement Cheminform. 15. DOI: 10.1002/Chin.198436075 |
0.555 |
|
| 1984 |
Feller D, Davidson ER, Borden WT. Allylic resonance - When is it unimportant? Journal of the American Chemical Society. 106: 2513-2519. |
0.366 |
|
| 1983 |
Feller D, Davidson ER, Borden WT. When is allylic resonance unimportant? Journal of the American Chemical Society. 105: 3347-3348. DOI: 10.1021/Ja00348A071 |
0.439 |
|
| 1983 |
Kato S, Morokuma K, Feller D, Davidson ER, Borden WT. Ab initio study of m-benzoquinodimethane Journal of the American Chemical Society. 105: 1791-1795. DOI: 10.1021/Ja00345A018 |
0.471 |
|
| 1983 |
Feller D, Huyser ES, Borden WT, Davidson ER. MCSCF/CI investigation of the low-lying potential energy surfaces of the formyloxyl radical, HCO2.cntdot. Journal of the American Chemical Society. 105: 1459-1466. DOI: 10.1021/Ja00344A007 |
0.521 |
|
| 1983 |
Feller D, Borden WT, Davidson ER. Ab initio calculation of the zero-field splitting parameters of vinylmethylene The Journal of Physical Chemistry. 87: 4833-4839. DOI: 10.1021/J150642A014 |
0.504 |
|
| 1983 |
Davidson ER, Borden WT. Symmetry breaking in polyatomic molecules: real and artifactual The Journal of Physical Chemistry. 87: 4783-4790. DOI: 10.1021/J150642A005 |
0.457 |
|
| 1983 |
Phillips PW, Davidson ER. Chemical potential for harmonically interacting particles in a harmonic potential International Journal of Quantum Chemistry. 23: 185-194. DOI: 10.1002/Qua.560230118 |
0.518 |
|
| 1983 |
Phillips P, Davidson ER. Theory of the radiative lifetime of the 3B1 state of SO2 Journal of Computational Chemistry. 4: 337-344. DOI: 10.1002/Jcc.540040308 |
0.546 |
|
| 1983 |
Feller D, Davidson ER, Borden WT. Ab InitioCI Calculations of the Energy Difference between Trimethylenemethane and Butadiene Israel Journal of Chemistry. 23: 105-108. DOI: 10.1002/Ijch.198300014 |
0.569 |
|
| 1983 |
FELLER D, HUYSER ES, BORDEN WT, DAVIDSON ER. ChemInform Abstract: MCSCF/CI INVESTIGATION OF THE LOW-LYING POTENTIAL ENERGY SURFACES OF THE FORMYLOXYL RADICAL, HCO2.CNTDOT. Chemischer Informationsdienst. 14. DOI: 10.1002/Chin.198339140 |
0.525 |
|
| 1983 |
FELLER D, MCMURCHIE LE, BORDEN WT, DAVIDSON ER. ChemInform Abstract: A THEORETICAL DETERMINATION OF THE ELECTRON AFFINITY OF METHYLENE Chemischer Informationsdienst. 14. DOI: 10.1002/chin.198310063 |
0.463 |
|
| 1982 |
Iberle K, Davidson ER. Integral dependent spin couplings in CI calculations Journal of Chemical Physics. 76: 5385-5387. DOI: 10.1063/1.442884 |
0.351 |
|
| 1982 |
Phillips P, Davidson ER. Many‐body perturbation theory and phosphorescence: Application to CH2 Journal of Chemical Physics. 76: 516-524. DOI: 10.1063/1.442697 |
0.566 |
|
| 1982 |
Huyser ES, Feller D, Borden WT, Davidson ER. A theoretical study of the acetaldehyde-derived radical Journal of the American Chemical Society. 104: 2956-2959. DOI: 10.1021/Ja00375A002 |
0.498 |
|
| 1982 |
Feller D, Davidson ER, Borden WT. Ab initio calculations of the relative energies of triplet 2,4-dimethylenecyclobutane-1,3-diyl and singlet 2,4-dimethylenebicyclo[1.1.0]butane Journal of the American Chemical Society. 104: 1216-1218. DOI: 10.1021/Ja00369A011 |
0.579 |
|
| 1982 |
Feller D, Tanaka K, Davidson ER, Borden WT. Potential surface for the methylenecyclopropane rearrangement Journal of the American Chemical Society. 104: 967-972. DOI: 10.1021/Ja00368A007 |
0.574 |
|
| 1982 |
Phillips P, Davidson ER. Interchange perturbation theory and phosphorescence: application to formaldehyde The Journal of Physical Chemistry. 13: 3729-3733. DOI: 10.1021/J100216A008 |
0.477 |
|
| 1982 |
Ellenbogen JC, Feller D, Davidson ER. Ab initio calculation of the properties and the geometry of the lowest triplet state of pyrazine The Journal of Physical Chemistry. 86: 1583-1588. DOI: 10.1021/J100206A022 |
0.399 |
|
| 1982 |
Borden WT, Davidson ER, Feller D. RHF and two-configuration SCF calculations are inappropriate for conjugated diradicals Tetrahedron. 38: 737-739. DOI: 10.1016/0040-4020(82)80153-1 |
0.594 |
|
| 1982 |
Rawlings DC, Davidson ER, Gouterman M. Porphyrins 42. Ground and excited state calculations on the isomers of free base porphine and sirohydrochlorin Theoretica Chimica Acta. 61: 227-241. DOI: 10.1007/Bf00550968 |
0.392 |
|
| 1982 |
Feller D, McMurchie LE, Borden WT, Davidson ER. A theoretical determination of the electron affinity of methylene The Journal of Chemical Physics. 77: 6134-6143. DOI: 10.1002/Chin.198310063 |
0.517 |
|
| 1982 |
HUYSER ES, FELLER D, BORDEN WT, DAVIDSON ER. ChemInform Abstract: A THEORETICAL STUDY OF THE ACETALDEHYDE-DERIVED RADICAL Chemischer Informationsdienst. 13. DOI: 10.1002/chin.198237125 |
0.442 |
|
| 1982 |
FELLER D, TANAKA K, DAVIDSON ER, BORDEN WT. ChemInform Abstract: POTENTIAL SURFACE FOR THE METHYLENECYCLOPROPANE REARRANGEMENT Chemischer Informationsdienst. 13. DOI: 10.1002/chin.198223134 |
0.403 |
|
| 1981 |
Knight LB, Wise MB, Childers AG, Daasch WR, Davidson ER. Codeposition generation of BeCl in an argon matrix at 12 K: An ESR investigation The Journal of Chemical Physics. 74: 4256-4260. DOI: 10.1063/1.441667 |
0.352 |
|
| 1981 |
Feller D, Davidson ER. An approximation to frozen natural orbitals through the use of the Hartree–Fock exchange potential The Journal of Chemical Physics. 74: 3977-3979. DOI: 10.1063/1.441577 |
0.36 |
|
| 1981 |
Feller D, Borden WT, Davidson ER. Calculation of zero field splitting parameters for trimethylenemethane The Journal of Chemical Physics. 74: 2256-2259. DOI: 10.1063/1.441387 |
0.561 |
|
| 1981 |
Borden WT, Davidson ER, Feller D. The potential surface for the cyclobutadiene radical cation Journal of the American Chemical Society. 103: 5725-5729. DOI: 10.1021/Ja00409A018 |
0.486 |
|
| 1981 |
Feller D, Davidson ER, Borden WT. Theoretical study of concerted vs. stepwise fragmentation of 2-carbena-1,3-dioxolane Journal of the American Chemical Society. 103: 2558-2560. DOI: 10.1021/Ja00400A012 |
0.485 |
|
| 1981 |
Borden WT, Davidson ER. Theoretical studies of diradicals containing four .pi. electrons Accounts of Chemical Research. 14: 69-76. DOI: 10.1021/Ar00063A002 |
0.52 |
|
| 1981 |
McMurchie LE, Davidson ER. Calculation of integrals over ab initio pseudopotentials Journal of Computational Physics. 44: 289-301. DOI: 10.1016/0021-9991(81)90053-X |
0.332 |
|
| 1981 |
Daasch W, Mcmurchie LE, Davidson ER. Molecular properties from pseudo-wavefunctions Chemical Physics Letters. 84: 9-12. DOI: 10.1016/0009-2614(81)85358-4 |
0.331 |
|
| 1981 |
Davidson ER, Ishikawa Y, Malli GL. Validity of first-order perturbation theory for relativistic energy corrections Chemical Physics Letters. 84: 226-227. DOI: 10.1016/0009-2614(81)80331-4 |
0.314 |
|
| 1981 |
Phillips PW, Davidson ER. The relativistic correction to the excitation energy of formaldehyde Chemical Physics Letters. 78: 230-233. DOI: 10.1016/0009-2614(81)80005-X |
0.56 |
|
| 1981 |
Katriel J, Appellof CJ, Davidson ER. Mapping between local potentials and ground state densities International Journal of Quantum Chemistry. 19: 293-300. DOI: 10.1002/Qua.560190210 |
0.308 |
|
| 1981 |
Motten AG, Davidson ER, Kwiram AL. Calculations of zero-field splittings in pyridine derivatives The Journal of Chemical Physics. 75: 2603-2607. DOI: 10.1002/Chin.198150043 |
0.305 |
|
| 1981 |
FELLER D, DAVIDSON ER, BORDEN WT. ChemInform Abstract: THEORETICAL STUDY OF CONCERTED VS. STEPWISE FRAGMENTATION OF 2-CARBENA-1,3-DIOXOLANE Chemischer Informationsdienst. 12. DOI: 10.1002/Chin.198134139 |
0.492 |
|
| 1981 |
FELLER D, BORDEN WT, DAVIDSON ER. ChemInform Abstract: CALCULATION OF ZERO FIELD SPLITTING PARAMETERS FOR TRIMETHYLENEMETHANE Chemischer Informationsdienst. 12. DOI: 10.1002/Chin.198125063 |
0.498 |
|
| 1981 |
BORDEN WT, DAVIDSON ER. ChemInform Abstract: WHY IS TETRA-TERT-BUTYLCYCLOBUTADIENE ALMOST SQUARE? Chemischer Informationsdienst. 12. DOI: 10.1002/Chin.198114058 |
0.464 |
|
| 1980 |
Katriel J, Davidson ER. Asymptotic behavior of atomic and molecular wave functions. Proceedings of the National Academy of Sciences of the United States of America. 77: 4403-6. PMID 16592857 DOI: 10.1073/Pnas.77.8.4403 |
0.314 |
|
| 1980 |
Knight LB, Wise MB, Childers AG, Davidson ER, Daasch WR. The generation and ESR investigation of the BeF radical in rare gas matrices The Journal of Chemical Physics. 73: 4198-4202. DOI: 10.1063/1.440728 |
0.35 |
|
| 1980 |
Feller D, Katriel J, Davidson ER. The cyclic isomer of CO2 The Journal of Chemical Physics. 73: 4517-4520. DOI: 10.1063/1.440689 |
0.33 |
|
| 1980 |
McCurdy CW, Rescigno TN, Davidson ER, Lauderdale JG. Applicability of self‐consistent field techniques based on the complex coordinate method to metastable electronic states Journal of Chemical Physics. 73: 3268-3273. DOI: 10.1063/1.440522 |
0.333 |
|
| 1980 |
Davidson ER, Ellenbogen JC, Langhoff SR. An ab initio calculation of the zero‐field splitting parameters of the 3A′′ state of formaldehyde The Journal of Chemical Physics. 73: 865-869. DOI: 10.1063/1.440194 |
0.388 |
|
| 1980 |
Borden WT, Davidson ER. Why is tetra-tert-butylcyclobutadiene almost square? Journal of the American Chemical Society. 102: 7958-7960. DOI: 10.1021/Ja00547A035 |
0.446 |
|
| 1980 |
Borden WT, Davidson ER. Effect of through-bond interaction on terminal methylene rotation in the tetramethylene diradical Journal of the American Chemical Society. 102: 5409-5410. DOI: 10.1021/Ja00536A057 |
0.477 |
|
| 1980 |
Borden WT, Davidson ER, Feller D. Potential surfaces for (NH)32+ [triaziridenyl dication] Journal of the American Chemical Society. 102: 5302-5311. DOI: 10.1021/Ja00536A031 |
0.468 |
|
| 1980 |
Feller D, Thatcher Borden W, Davidson ER. Dependence of the singlet-triplet splitting in heterosubstituted carbenes on the heteroatom electronegativity and conformation Chemical Physics Letters. 71: 22-26. DOI: 10.1016/0009-2614(80)85282-1 |
0.324 |
|
| 1980 |
Davidson ER, Feller D, Phillips P. Relativistic corrections for methylene Chemical Physics Letters. 76: 416-417. DOI: 10.1016/0009-2614(80)80638-5 |
0.485 |
|
| 1980 |
Feller D, Davidson ER. A possible relativistic contribution to the singlet-triplet separation in methylene Chemical Physics Letters. 69: 201-202. DOI: 10.1016/0009-2614(80)80045-5 |
0.302 |
|
| 1980 |
Katriel J, Davidson ER. Shellwise virial scaling: Approximation for atomic hole states International Journal of Quantum Chemistry. 18: 1049-1055. DOI: 10.1002/Qua.560180412 |
0.356 |
|
| 1980 |
Feller D, Borden WT, Davidson ER. A theoretical study of paths for decomposition and rearrangement of dihydroxycarbene Journal of Computational Chemistry. 1: 158-166. DOI: 10.1002/Jcc.540010208 |
0.562 |
|
| 1980 |
BORDEN WT, DAVIDSON ER. ChemInform Abstract: EFFECT OF THROUGH-BOND INTERACTION ON TERMINAL METHYLENE ROTATION IN THE TETRAMETHYLENE DIRADICAL Chemischer Informationsdienst. 11. DOI: 10.1002/chin.198044081 |
0.417 |
|
| 1980 |
FELLER D, BORDEN WT, DAVIDSON ER. ChemInform Abstract: THE SINGLET AND TRIPLET STATE ROTATIONAL POTENTIAL SURFACES FOR DIHYDROXYCARBENE Chemischer Informationsdienst. 11. DOI: 10.1002/chin.198014072 |
0.459 |
|
| 1979 |
Borden WT, Davidson ER. Singlet-Triplet Energy Separations in Some Hydrocarbon Diradicals Annual Review of Physical Chemistry. 30: 125-153. DOI: 10.1146/Annurev.Pc.30.100179.001013 |
0.553 |
|
| 1979 |
Martin RL, Daasch WR, Davidson ER. AnL2calculation of the 1sand 2sphotoionization cross sections of Ne The Journal of Chemical Physics. 71: 2375-2380. DOI: 10.1063/1.438642 |
0.579 |
|
| 1979 |
Knight LB, Martin RL, Davidson ER. ESR matrix isolation investigation of the aluminum hydride radical cation−AlH+ The Journal of Chemical Physics. 71: 3991-3995. DOI: 10.1063/1.438154 |
0.631 |
|
| 1979 |
Tanaka K, Davidson ER. A theoretical study on the potential surfaces of the lower electronic states of HCO Journal of Chemical Physics. 70: 2904-2913. DOI: 10.1063/1.437828 |
0.359 |
|
| 1979 |
Davidson ER, Nitzsche LE. Vertical excitation energy to the lowest 1.pi..pi.* state of acrolein Journal of the American Chemical Society. 101: 6524-6526. DOI: 10.1021/Ja00516A008 |
0.332 |
|
| 1979 |
Borden WT, Davidson ER. Potential surfaces for the planar cyclopentadienyl radical and cation Journal of the American Chemical Society. 101: 3771-3775. DOI: 10.1021/Ja00508A012 |
0.489 |
|
| 1979 |
Volland WV, Davidson ER, Borden WT. Effect of carbon atom pyramidalization on the bonding in ethylene Journal of the American Chemical Society. 101: 533-537. DOI: 10.1021/Ja00497A005 |
0.486 |
|
| 1979 |
Martin RL, Davidson ER, Eggers DF. Ab initio theory of the polarizability and polarizability derivatives in H2S Chemical Physics. 38: 341-348. DOI: 10.1016/0301-0104(79)89008-4 |
0.559 |
|
| 1979 |
Feller D, Borden WT, Davidson ER. The singlet and triplet state rotational potential surfaces for dihydroxycarbene The Journal of Chemical Physics. 71: 4987. DOI: 10.1002/Chin.198014072 |
0.516 |
|
| 1979 |
BORDEN WT, DAVIDSON ER. ChemInform Abstract: POTENTIAL SURFACES FOR THE PLANAR CYCLOPENTADIENYL RADICAL AND CATION Chemischer Informationsdienst. 10. DOI: 10.1002/chin.197943059 |
0.43 |
|
| 1979 |
Nitzsche LE, Davidson ER. Ab Initio Calculation Of Some Vertical Excitation Energies Of N-Methylacetamide Cheminform. 10. DOI: 10.1002/Chin.197905042 |
0.37 |
|
| 1978 |
Martin R, Davidson E. Electronic structure of the sodium trimer Molecular Physics. 35: 1713-1729. DOI: 10.1080/00268977800101291 |
0.67 |
|
| 1978 |
Nitzsche LE, Davidson ER. A perturbation theory calculation on the 1ππ* state of formamide Journal of Chemical Physics. 68: 3103-3109. DOI: 10.1063/1.436151 |
0.397 |
|
| 1978 |
Nitzsche LE, Davidson ER. Ab initio calculation of some vertical excitation energies of N-methylacetamide Journal of the American Chemical Society. 100: 7201-7204. DOI: 10.1021/Ja00491A013 |
0.37 |
|
| 1978 |
Davidson ER, Borden WT, Smith J. The potential surface for 1,3-dimethylenecyclobutadiene Journal of the American Chemical Society. 100: 3299-3302. DOI: 10.1021/Ja00479A007 |
0.458 |
|
| 1978 |
Borden WT, Davidson ER, Andersen NH, Denniston AD, Epiotis ND. Regarding the mechanism of carbon-hydrogen bond acidification by sulfur Journal of the American Chemical Society. 100: 1604-1605. DOI: 10.1021/Ja00473A048 |
0.46 |
|
| 1978 |
Borden WT, Davidson ER, Hart P. The potential surfaces for the lowest singlet and triplet states of cyclobutadiene Journal of the American Chemical Society. 100: 388-392. DOI: 10.1021/Ja00470A006 |
0.52 |
|
| 1978 |
McMurchie LE, Davidson ER. One- and two-electron integrals over cartesian gaussian functions Journal of Computational Physics. 26: 218-231. DOI: 10.1016/0021-9991(78)90092-X |
0.341 |
|
| 1978 |
Davidson ER, Bender CF. Perturbation theory for multiconfiguration reference states Chemical Physics Letters. 59: 369-374. DOI: 10.1016/0009-2614(78)85001-5 |
0.368 |
|
| 1978 |
Nitzsche LE, Davidson ER. Ab initio studies of the 3nπ* states of glyoxal and methyl glyoxal Chemical Physics Letters. 58: 171-174. DOI: 10.1016/0009-2614(78)80271-1 |
0.387 |
|
| 1978 |
Martin RL, McMurchie LE, Davidson ER. Transition moment closure tests for ethylene International Journal of Quantum Chemistry. 13: 161-168. DOI: 10.1002/Qua.560130202 |
0.599 |
|
| 1978 |
Davidson ER, Borden WT, Smith J. The Potential Surface For 1,3-Dimethylenecyclobutadiene Cheminform. 9. DOI: 10.1002/Chin.197835085 |
0.458 |
|
| 1978 |
BORDEN WT, DAVIDSON ER, ANDERSEN NH, DENNISTON AD, EPIOTIS ND. ChemInform Abstract: REGARDING THE MECHANISM OF CARBON-HYDROGEN BOND ACIDIFICATION BY SULFUR Chemischer Informationsdienst. 9. DOI: 10.1002/chin.197826121 |
0.396 |
|
| 1978 |
BORDEN WT, DAVIDSON ER, HART P. ChemInform Abstract: THE POTENTIAL SURFACES FOR THE LOWEST SINGLET AND TRIPLET STATES OF CYCLOBUTADIENE Chemischer Informationsdienst. 9. DOI: 10.1002/chin.197818043 |
0.463 |
|
| 1977 |
Martin RL, Davidson ER. Halogen atomic and diatomic1shole states Physical Review A. 16: 1341-1346. DOI: 10.1103/Physreva.16.1341 |
0.601 |
|
| 1977 |
Davidson ER, Borden WT. The potential surface for planar cyclopropenyl radical and anion The Journal of Chemical Physics. 67: 2191. DOI: 10.1063/1.435106 |
0.539 |
|
| 1977 |
Bender CF, McKoy V, Davidson ER. An SCF-stabilization approach to excited states embedded in the continuum Journal of Chemical Physics. 67: 2178-2180. DOI: 10.1063/1.435104 |
0.344 |
|
| 1977 |
McMurchie LE, Davidson ER. Singlet Rydberg states of ethylene Journal of Chemical Physics. 67: 5613-5618. DOI: 10.1063/1.434811 |
0.419 |
|
| 1977 |
McMurchie LE, Davidson ER. Configuration interaction calculations on the planar 1(π,π*) state of ethylene The Journal of Chemical Physics. 66: 2959-2971. DOI: 10.1063/1.434364 |
0.426 |
|
| 1977 |
Borden WT, Davidson ER. Effects of electron repulsion in conjugated hydrocarbon diradicals Journal of the American Chemical Society. 99: 4587-4594. DOI: 10.1021/Ja00456A010 |
0.505 |
|
| 1977 |
Davidson ER, Borden WT. Some aspects of the potential surface for singlet trimethylenemethane Journal of the American Chemical Society. 99: 2053-2060. DOI: 10.1021/Ja00449A007 |
0.474 |
|
| 1977 |
Davidson ER, Silver DW. Size consistency in the dilute helium gas electronic structure Chemical Physics Letters. 52: 403-406. DOI: 10.1016/0009-2614(77)80475-2 |
0.343 |
|
| 1977 |
Martin RL, Davidson ER. Correlation states in the valence XPS spectrum of ethylene Chemical Physics Letters. 51: 237-241. DOI: 10.1016/0009-2614(77)80392-8 |
0.614 |
|
| 1977 |
Stenkamp LZ, Davidson ER. An ab initio study of formamide Theoretica Chimica Acta. 44: 405-419. DOI: 10.1007/Bf00547833 |
0.394 |
|
| 1977 |
BORDEN WT, DAVIDSON ER. ChemInform Abstract: EFFECTS OF ELECTRON REPULSION IN CONJUGATED HYDROCARBON DIRADICALS Chemischer Informationsdienst. 8: no-no. DOI: 10.1002/chin.197741140 |
0.449 |
|
| 1976 |
Davidson ER, Fain SC. Alloy work functions: Extended Hückel calculations for Ag–Au and Cu–Au clusters Journal of Vacuum Science and Technology. 13: 209-213. DOI: 10.1116/1.568852 |
0.311 |
|
| 1976 |
Jackels CF, Davidson ER. An ab initio potential‐energy surface study of several electronic states of NO2 Journal of Chemical Physics. 65: 2941-2957. DOI: 10.1063/1.433530 |
0.399 |
|
| 1976 |
Hsu H, Davidson ER, Pitzer RM. An SCF method for hole states Journal of Chemical Physics. 65: 609-613. DOI: 10.1063/1.433118 |
0.342 |
|
| 1976 |
Jackels CF, Davidson ER. The two lowest energy 2A′ states of NO2 Journal of Chemical Physics. 64: 2908-2917. DOI: 10.1063/1.432552 |
0.328 |
|
| 1976 |
Davidson ER, Borden WT. Configuration interaction calculations for 1E′ trimethylenemethane The Journal of Chemical Physics. 64: 663-666. DOI: 10.1063/1.432258 |
0.592 |
|
| 1976 |
Langhoff SR, Davidson† ER. Ab initio evaluation of the fine structure and radiative lifetime of the 3A2(n→π*) state of formaldehyde The Journal of Chemical Physics. 64: 4699-4710. DOI: 10.1063/1.432056 |
0.393 |
|
| 1975 |
Munch D, Davidson ER. Nonrelativistic configuration interaction calculations for the ground state of the vanadium atom Journal of Chemical Physics. 63: 980-985. DOI: 10.1063/1.431407 |
0.404 |
|
| 1975 |
Jackels CF, Davidson ER. A configuration interaction study of the ground state molecular properties of NO2 Journal of Chemical Physics. 63: 4672-4677. DOI: 10.1063/1.431252 |
0.363 |
|
| 1975 |
Langhoff SR, Davidson ER, Kern CW. Ab initio study of the zero‐field splitting parameters of 3B1u benzene Journal of Chemical Physics. 63: 4800-4807. DOI: 10.1063/1.431222 |
0.423 |
|
| 1975 |
Davidson ER. Use of double cosets in constructing integrals over symmetry orbitals Journal of Chemical Physics. 62: 400-403. DOI: 10.1063/1.430484 |
0.31 |
|
| 1975 |
Langhoff SR, Davidson ER, Gouterman M, Leenstra WR, Kwiram AL. Zero field splitting of the triplet state of porphyrins. II The Journal of Chemical Physics. 62: 169-176. DOI: 10.1063/1.430249 |
0.383 |
|
| 1975 |
Davidson ER. The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices Journal of Computational Physics. 17: 87-94. DOI: 10.1016/0021-9991(75)90065-0 |
0.328 |
|
| 1975 |
Marcellus DH, Davidson ER, Kwiram AL. Mechanisms of spin transmission: Isotropic hyperfine interactions Chemical Physics Letters. 33: 522-527. DOI: 10.1016/0009-2614(75)85765-4 |
0.346 |
|
| 1974 |
Elbert ST, Davidson ER. Ab initio calculations on urea International Journal of Quantum Chemistry. 8: 857-892. DOI: 10.1002/Qua.560080604 |
0.394 |
|
| 1974 |
Langhoff SR, Davidson ER. Configuration interaction calculations on the nitrogen molecule International Journal of Quantum Chemistry. 8: 61-72. DOI: 10.1002/Qua.560080106 |
0.378 |
|
| 1973 |
Davidson ER. Spin-restricted open-shell self-consistent-field theory Chemical Physics Letters. 21: 565-567. DOI: 10.1016/0009-2614(73)80309-4 |
0.313 |
|
| 1973 |
Schaffer AM, Gouterman M, Davidson ER. Porphyrins XXVIII. Extended Hückel calculations on metal phthalocyanines and tetrazaporphins Theoretica Chimica Acta. 30: 9-30. DOI: 10.1007/Bf00527632 |
0.301 |
|
| 1973 |
Stenkamp LZ, Davidson ER. An ICSCF investigation of Walsh's rules Theoretica Chimica Acta. 30: 283-314. DOI: 10.1007/Bf00527464 |
0.378 |
|
| 1973 |
Langhoff SR, Elbert ST, Davidson ER. A configuration interaction study of the spin dipole-dipole parameters for formaldehyde and methylene International Journal of Quantum Chemistry. 7: 999-1019. DOI: 10.1002/Qua.560070515 |
0.379 |
|
| 1973 |
Langhoff SR, Davidson ER. AnAb Initio calculation of the spin dipole-dipole parameters for methylene International Journal of Quantum Chemistry. 7: 759-777. DOI: 10.1002/Qua.560070413 |
0.365 |
|
| 1972 |
Davidson ER. Properties and uses of natural orbitals Reviews of Modern Physics. 44: 451-464. DOI: 10.1103/Revmodphys.44.451 |
0.351 |
|
| 1972 |
Elbert ST, Langhoff SR, Davidson ER. Selection of Proper Canonical Orbitals. II. Water The Journal of Chemical Physics. 57: 2005-2008. DOI: 10.1063/1.1678522 |
0.389 |
|
| 1972 |
Davidson ER. Selection of the Proper Canonical Roothaan‐Hartree‐Fock Orbitals for Particular Applications. I. Theory The Journal of Chemical Physics. 57: 1999-2005. DOI: 10.1063/1.1678521 |
0.37 |
|
| 1972 |
Davidson ER, Bender CF. Unitary Transformations and Pair Energies. III. Relation to Perturbation Theory Journal of Chemical Physics. 56: 4334-4336. DOI: 10.1063/1.1677868 |
0.347 |
|
| 1970 |
Barr TL, Davidson ER. NATURE OF THE CONFIGURATION-INTERACTION METHOD IN AB INITIO CALCULATIONS. I. Ne GROUND STATE. Physical Review A. 1: 644-658. DOI: 10.1103/Physreva.1.644 |
0.427 |
|
| 1970 |
Chan ACH, Davidson ER. Theoretical Study of the MgH Molecule Journal of Chemical Physics. 52: 4108-4121. DOI: 10.1063/1.1673619 |
0.395 |
|
| 1970 |
Chang SY, Davidson ER, Vincow G. Theory of the Hyperfine Splittings of Pi‐Electron Free Radicals. II. Nonempirical Calculations of Methyl Radical (Planar) The Journal of Chemical Physics. 52: 1740-1754. DOI: 10.1063/1.1673213 |
0.424 |
|
| 1970 |
Siu AKQ, Davidson ER. A study of the ground state wave function of carbon monoxide International Journal of Quantum Chemistry. 4: 223-243. DOI: 10.1002/Qua.560040302 |
0.353 |
|
| 1969 |
Nesbet RK, Barr TL, Davidson ER. Correlation energy of the neon atom Chemical Physics Letters. 4: 203-204. DOI: 10.1016/0009-2614(69)80101-6 |
0.327 |
|
| 1969 |
Bender CF, Davidson ER. Unitary transformations and pair energies Chemical Physics Letters. 3: 33-34. DOI: 10.1016/0009-2614(69)80012-6 |
0.353 |
|
| 1968 |
Bender CF, Davidson ER, Peat FD. Application of geminal methods to molecular calculations Physical Review. 174: 75-80. DOI: 10.1103/Physrev.174.75 |
0.364 |
|
| 1968 |
Bender CF, Davidson ER. Theoretical Study of the LiH Molecule Journal of Chemical Physics. 49: 4222-4229. DOI: 10.1063/1.1670742 |
0.383 |
|
| 1968 |
Chan ACH, Davidson ER. Theoretical Study of the BeH Molecule Journal of Chemical Physics. 49: 727-739. DOI: 10.1063/1.1670130 |
0.403 |
|
| 1968 |
Chang SY, Davidson ER, Vincow G. Theory of the Proton Hyperfine Splittings of Pi‐Electron Free Radicals. I. The CH Fragment The Journal of Chemical Physics. 49: 529-540. DOI: 10.1063/1.1670107 |
0.401 |
|
| 1968 |
Bender CF, Davidson ER. Theoretical Study of Several Electronic States of the Hydrogen Fluoride Molecule Journal of Chemical Physics. 49: 4989-4995. DOI: 10.1063/1.1669989 |
0.394 |
|
| 1968 |
Davidson ER, Bender CF. Correlation Energy Calculations and Unitary Transformations for LiH Journal of Chemical Physics. 49: 465-466. DOI: 10.1063/1.1669846 |
0.328 |
|
| 1967 |
Davidson ER. Electronic Population Analysis of Molecular Wavefunctions Journal of Chemical Physics. 46: 3320-3324. DOI: 10.1063/1.1841219 |
0.327 |
|
| 1967 |
Bender CF, Davidson ER. Electronic Structure of the B2 Molecule Journal of Chemical Physics. 46: 3313-3319. DOI: 10.1063/1.1841218 |
0.346 |
|
| 1967 |
Matsumoto GH, Bender CF, Davidson ER. Interaction Energy of Two Ground‐State Helium Atoms at Small Internuclear Distances Journal of Chemical Physics. 46: 402-403. DOI: 10.1063/1.1840414 |
0.305 |
|
| 1967 |
Bender CF, Davidson ER. Correlation Energy and Molecular Properties of Hydrogen Fluoride Journal of Chemical Physics. 47: 360-366. DOI: 10.1063/1.1711899 |
0.376 |
|
| 1967 |
Bender CF, Davidson ER. Theoretical Calculation of the Potential Curves of the Be2 Molecule Journal of Chemical Physics. 47: 4972-4978. DOI: 10.1063/1.1701748 |
0.412 |
|
| 1967 |
Rothenberg S, Davidson ER. Theoretical intensities for the X1Σg+-np1Πu transitions of H2. A study of the Franck-Condon principle Journal of Molecular Spectroscopy. 22: 1-17. DOI: 10.1016/0022-2852(67)90143-9 |
0.344 |
|
| 1966 |
Rothenberg S, Davidson ER. Natural Orbitals for Hydrogen‐Molecule Excited States Journal of Chemical Physics. 45: 2560-2576. DOI: 10.1063/1.1727976 |
0.39 |
|
| 1966 |
Rothenberg S, Davidson ER. Hydrogen‐Molecule Excited States: 1Πu Journal of Chemical Physics. 44: 730-737. DOI: 10.1063/1.1726753 |
0.399 |
|
| 1965 |
Wright WM, Davidson ER. 1s3d 3Πg State of the Hydrogen Molecule The Journal of Chemical Physics. 43: 840-843. DOI: 10.1063/1.1696855 |
0.345 |
|
| 1965 |
Stewart RF, Davidson ER, Simpson WT. Coherent X‐Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule The Journal of Chemical Physics. 42: 3175-3187. DOI: 10.1063/1.1696397 |
0.321 |
|
| 1964 |
Davidson ER. Single‐Configuration Calculations on Excited States of Helium. II Journal of Chemical Physics. 41: 4199-4200. DOI: 10.1063/1.1695919 |
0.379 |
|
| 1963 |
Davidson ER. Natural Expansions of Exact Wavefunctions. III. The Helium-Atom Ground State Journal of Chemical Physics. 39: 875-880. DOI: 10.1063/1.1734386 |
0.383 |
|
| 1962 |
Davidson ER, Jones LL. Correlation Splitting In The Hydrogen Molecule Journal of Chemical Physics. 37: 1918-1922. DOI: 10.1063/1.1733405 |
0.331 |
|
| 1962 |
Davidson ER, Jones LL. Natural Expansion of Exact Wavefunctions. II. The Hydrogen‐Molecule Ground State Journal of Chemical Physics. 37: 2966-2971. DOI: 10.1063/1.1733126 |
0.38 |
|
| 1962 |
Davidson ER. Ground‐State Potential Energy of Diatomic Molecules Journal of Chemical Physics. 36: 2527-2529. DOI: 10.1063/1.1732328 |
0.301 |
|
| 1961 |
Davidson ER. First Excited 1Σg+ State of the Hydrogen Molecule Journal of Chemical Physics. 35: 1189-1202. DOI: 10.1063/1.1732023 |
0.361 |
|
| 1961 |
Davidson ER. Comparison of Theoretical Calculations on Diatomic Molecules with Experiment Journal of Chemical Physics. 34: 1240-1242. DOI: 10.1063/1.1731725 |
0.337 |
|
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