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The PDF copies provided on this page are for preview only. For copyright reasons, you are not allowed to download them. If you wish to get a copy of any of the publications, please contact Elfi Kraka and specify your e-mail address. We will be happy to send you a hard-copy of the publication.

  1. Convergence behavior of the Møller-Plesset perturbation series: Use of Feenberg scaling for the exclusion of backdoor intruder states,
    B. Forsberg, Z. He, Y. He, and D. Cremer,
    Int. J. Quantum Chem. 76, 306 (2000).
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  2. The re structure of cyclopropane,
    J. Gauss, D. Cremer, and J. F. Stanton,
    J. Phys. Chem. A 104, 1319 (2000).
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  3. An accurate description of the Bergman reaction using restricted and unrestricted DFT: Stability test, spin density, and on-top pair density,
    J. Gräfenstein, A. M. Hjerpe, E. Kraka, and D. Cremer,
    J. Phys. Chem. A 104, 1748 (2000).
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  4. Size-extensive quadratic CI methods including quadruple excitations: QCISDTQ and QCISDTQ(6) - On the importance of four-electron correlation effects,
    Y. He, Z. He, and D. Cremer,
    Chem. Phys. Lett. 317, 535 (2000).
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  5. The combination of density functional theory with multi- configuration methods - CAS-DFT,
    J. Gräfenstein and D. Cremer,
    Chem. Phys. Lett. 316, 569 (2000).
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  6. Some thoughts about bond energies, bond lengths, and force constants,
    D. Cremer, A. N. Wu, A. Larsson, and E. Kraka,
    J. Mol. Model. 6, 396 (2000).
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  7. Structure and stability of enediynes containing heteroatoms - a quantum chemical investigation,
    E. Kraka and D. Cremer,
    J. Mol. Struct. (Theochem) 506, 191 (2000).
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  8. Photochemistry of butatriene - Spectroscopic evidence for the existence of allenylcarbene,
    R. Wrobel, W. Sander, D. Cremer, and E. Kraka,
    J. Phys. Chem. A 104, 3819 (2000).
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  9. Can density functional theory describe multi-reference systems? Investigation of carbenes and organic biradicals,
    J. Gräfenstein and D. Cremer,
    PCCP Phys. Chem. Chem. Phys. 2, 2091 (2000).
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  10. (N,N-dimethylaminoxy)trifluorosilane: Strong, dipole moment driven changes in the molecular geometry studied by experiment and theory in solid, gas, and solution phases,
    N. W. Mitzel, U. Losehand, A. Wu, D. Cremer, and D. W. H. Rankin,
    J. Am. Chem. Soc. 122, 4471 (2000).
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  11. Carbonyl O-Oxides and Dioxiranes - From Laboratory Curiosities to Useful Reagents K. Block, W. Kapert, A. Kirschfeld, S . Muthusamy, K. Schroeder, W. Sander, E. Kraka, C. Sosa, and D. Cremer
    in "Peroxide Chemistry-Mechanistic and Preparative Aspects of Oxygen Transfer", W. Adam, Edt., Wiley, Weinheim 2000, p. 139 - 156. [PDF] Disclaimer
  12. Nuclear magnetic resonance spin-spin coupling constants from coupled perturbed density functional theory,
    V. Sychrovský, J. Gräfenstein, and D. Cremer,
    J. Chem. Phys. 113, 3530 (2000).
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  13. Analysis of fourth-order Møller-Plesset limit energies: the importance of three-electron correlation effects,
    Y. He and D. Cremer,
    Theor. Chem. Acc. 105, 110 (2000).
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  14. Assessment of higher order correlation effects with the help of Møller-Plesset perturbation theory up to sixth order,
    Y. He and D. Cremer,
    Mol. Phys. 98, 1415 (2000).
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  15. Molecular geometries at sixth order Møller-Plesset perturbation theory. At what order does MP theory give exact geometries?
    Y. He and D. Cremer,
    J. Phys. Chem. A 104, 7679 (2000).
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  16. Computer design of anticancer drugs. A new enediyne warhead,
    E. Kraka and D. Cremer,
    J. Am. Chem. Soc. 122, 8245 (2000).
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  17. What correlation effects are covered by density functional theory?
    Y. He, J. Gräfenstein, E. Kraka, and D. Cremer,
    Mol. Phys. 98, 1639 (2000).
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  18. The expectation value of the spin operator S2 as a diagnostic tool in coupled cluster theory - The advantages of using UHF-CCSD theory for the description of homolytic dissociation,
    H. Yuan and D. Cremer,
    Chem. Phys. Lett. 324, 389 (2000).
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  19. Spin-projected coupled-cluster theory with single and double excitations,
    Y. He and D. Cremer,
    Theor. Chem. Acc. 105, 132 (2000).
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  20. 4-Oxo-2,3,5,6-tetrafluorocyclohexa-2,5-dienylidene - A highly electrophilic triplet carbene,
    W. Sander, R. Hubert, E. Kraka, J. Gräfenstein, and D. Cremer,
    Chem.-Eur. J. 6, 4567 (2000).
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  21. Structure of the chlorobenzene-argon dimer: Microwave spectrum and ab initio analysis,
    J. J. Oh, I. Park, R. J. Wilson, S. A. Peebles, R. L. Kuczkowski, E. Kraka, and D. Cremer,
    J. Chem. Phys. 113, 9051 (2000).
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  22. The para-didehydropyridine, para-didehydropyridinium, and related biradicals - A contribution to the chemistry of enediyne antitumor drugs,
    E. Kraka and D. Cremer,
    J. Comput. Chem. 22, 216 (2001).
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  23. Comparison of CCSDT-n methods with coupled-cluster theory with single and double excitations and coupled-cluster theory with single, double, and triple excitations in terms of many-body perturbation theory - what is the most effective triple- excitation method?
    Y. He, Z. He, and D. Cremer,
    Theor. Chem. Acc. 105, 182 (2001).
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  24. The rotational-torsional spectrum of the g'Gg conformer of ethylene glycol: Elucidation of an unusual tunneling path,
    D. Christen, L. H. Coudert, J. A. Larsson, and D. Cremer,
    J. Mol. Spectrosc. 205, 185 (2001).
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  25. The mechanism of the reaction FH+H2C=CH2 -> H2C-CFH3. Investigation of hidden intermediates with the unified reaction valley approach,
    D. Cremer, A. A. Wu, and E. Kraka,
    Phys. Chem. Chem. Phys. 3, 674 (2001).
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  26. Quantum chemical descriptions of FOOF: The unsolved problem of predicting its equilibrium geometry,
    E. Kraka, Y. He, and D. Cremer,
    J. Phys. Chem. A 105, 3269 (2001).
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  27. First evidence for the production of OH radicals by carbonyl oxides in solution phase - A DFT investigation,
    D. Cremer, E. Kraka, and C. Sosa,
    Chem. Phys. Lett. 337, 199 (2001).
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  28. Dimesitylketone O-oxide: Spectroscopic characterization, conformation, and reaction modes: OH formation and OH capture,
    W. Sander, K. Block, W. Kappert, A. Kirschfeld, S. Muthusamy, K. Schroeder, C. P. Sosa, E. Kraka, and D. Cremer,
    J. Am. Chem. Soc. 123, 2618 (2001).
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  29. Exact geometries from quantum chemical calculations,
    D. Cremer, E. Kraka, and Y. He,
    J. Mol. Struct. 567, 275 (2001).
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  30. The ozonolysis of acetylene - A quantum chemical investigation,
    D. Cremer, R. Crehuet, and J. Anglada,
    J. Am. Chem. Soc. 123, 6127 (2001).
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  31. The ozone-acetylene reaction: concerted or non-concerted reaction mechanism? A quantum chemical investigation,
    D. Cremer, E. Kraka, R. Crehuet, J. Anglada, and J. Gräfenstein,
    Chem. Phys. Lett. 347, 268 (2001).
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  32. Reaction modes of carbonyl oxide, dioxirane, and methylenebis(oxy) with ethylene: A new reaction mechanism,
    R. Crehuet, J. M. Anglada, D. Cremer, and J. M. Bofill,
    J. Phys. Chem. A 106, 3917 (2002).
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  33. On the diagnostic value of S2 in Kohn-Sham density functional theory,
    J. Gräfenstein and D. Cremer,
    Mol. Phys. 99, 981 (2001).
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  34. Problematic p-benzyne: Orbital instabilities, biradical character, and broken symmetry,
    T. D. Crawford, E. Kraka, J. F. Stanton, and D. Cremer,
    J. Chem. Phys. 114, 10638 (2001).
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  35. Density functional theory: coverage of dynamic and non-dynamic electron correlation effects,
    D. Cremer,
    Mol. Phys. 99, 1899 (2001).
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  36. m-benzyne and bicyclo[3.1.0]hexatriene - which isomer is more stable? - a quantum chemical investigation,
    E. Kraka, J. Anglada, A. Hjerpe, M. Filatov, and D. Cremer,
    Chem. Phys. Lett. 348, 115 (2001).
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  37. Structure and stability of fluorine-substituted benzene-argon complexes: The decisive role of exchange-repulsion and dispersion interactions,
    P. Tarakeshwar, K. S. Kim, E. Kraka, and D. Cremer,
    J. Chem. Phys. 115, 6018 (2001).
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  38. Can Unrestricted Density-Functional Theory Describe Open Shell Singlet Biradicals? J. Gräfenstein, E. Kraka, M. Filatov, and D. Cremer
    Int. J. Mol. Science, 3, 360 (2002).
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  39. Extension of the Karplus relationship for NMR spin-spin coupling constants to nonplanar ring systems: Pseudorotation of cyclopentane,
    A. N. Wu, D. Cremer, A. A. Auer, and J. Gauss,
    J. Phys. Chem. A 106, 657 (2002).
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  40. Electron correlation and the self-interaction error of density functional theory,
    V. Polo, E. Kraka, and D. Cremer,
    Mol. Phys. 100, 1771 (2002).
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  41. Atmospheric formation of OH radicals and H2O2 from alkene ozonolysis under humid conditions,
    J. M. Anglada, P. Aplincourt, J. M. Bofill, and D. Cremer,
    ChemPhysChem 3, 215 (2002).
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  42. Some thoughts about the stability and reliability of commonly used exchange-correlation functionals - coverage of dynamic and nondynamic correlation effects,
    V. Polo, E. Kraka, and D. Cremer,
    Theor. Chem. Acc. 107, 291 (2002).
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  43. Mechanism and dynamics of organic reactions: 1,2-H shift in methylchlorocarbene,
    E. Kraka and D. Cremer,
    J. Phys. Org. Chem. 15, 431 (2002).
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  44. Vibrational spectrum of m-benzyne: A matrix isolation and computational study,
    W. Sander, M. Exner, M. Winkler, A. Balster, A. Hjerpe, E. Kraka, and D. Cremer,
    J. Am. Chem. Soc. 124, 13072 (2002).
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  45. A variationally stable quasi-relativistic method: low-order approximation to the normalized elimination of the small component using an effective potential,
    M. Filatov and D. Cremer,
    Theor. Chem. Acc. 108, 168 (2002).
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  46. A new quasi-relativistic approach for density functional theory based on the normalized elimination of the small component,
    M. Filatov and D. Cremer,
    Chem. Phys. Lett. 351, 259 (2002).
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  47. Influence of the self-interaction error on the structure of the DFT exchange hole,
    V. Polo, J. Gräfenstein, E. Kraka, and D. Cremer,
    Chem. Phys. Lett. 352, 469 (2002).
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  48. Peculiar structure of the HOOO- anion,
    E. Kraka, D. Cremer, J. Koller, and B. Plesnicar,
    J. Am. Chem. Soc. 124, 8462 (2002).
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  49. Implicit and explicit coverage of multi-reference effects by density functional theory.
    D. Cremer, Michael Filatov, V. Polo, E. Kraka, and, Sason Shaik
    Int. J. of Mol. Science 3, 604 (2002).
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  50. Exploring the structure of a DNA hairpin with the help of NMR spin-spin coupling constants: An experimental and quantum chemical investigation,
    V. Sychrovský, J. Vacek, P. Hobza, L. Zidek, V. Sklenar, and D. Cremer,
    J. Phys. Chem. B 106, 10242 (2002).
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  51. Evidence for the HOOO- anion in the ozonation of 1,3- dioxolanes: Hemiortho esters as the primary products,
    B. Plesnicar, J. Cerkovnik, T. Tuttle, E. Kraka, and D. Cremer,
    J. Am. Chem. Soc. 124, 11260 (2002).
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  52. The Bergman reaction of dynemicin A - a quantum chemical investigation,
    B. Ahlström, E. Kraka, and D. Cremer,
    Chem. Phys. Lett. 361, 129 (2002).
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  53. On representation of the Hamiltonian matrix elements in relativistic regular approximation,
    M. Filatov,
    Chem. Phys. Lett. 365, 222 (2002).
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  54. Long-range and short-range Coulomb correlation effects as simulated by Hartree-Fock, local density approximation, and generalized gradient approximation exchange functionals,
    V. Polo, J. Gräfenstein, E. Kraka, and D. Cremer,
    Theor. Chem. Acc. 109, 22 (2003).
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  55. The microwave spectrum, ab initio analysis, and structure of the fluorobenzene-hydrogen chloride complex,
    M. E. Sanz, S. Antolinez, J. L. Alonso, J. C. Lopez, R. L. Kuczkowski, S. A. Peebles, R. A. Peebles, F. C. Boman, E. Kraka, and D. Cremer,
    J. Chem. Phys. 118, 9278 (2003).
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  56. Extension of the Karplus Relationship for NMR Spin,Spin Coupling Constants to Nonplanar Ring Systems - Pseudorotation of Tetrahydrofurane
    A. Wu and D. Cremer,
    Int. J. Mol. Science 4, 158 (2003).
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  57. New approach for determining the conformational features of pseudorotating ring molecules utilizing calculated and measured NMR spin-spin coupling constants,
    A. Wu and D. Cremer,
    J. Phys. Chem. A 107, 1797 (2003).
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  58. Analytic energy derivatives for regular approximations of relativistic effects applicable to methods with and without correlation corrections,
    M. Filatov and D. Cremer,
    J. Chem. Phys. 118, 6741 (2003).
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  59. Relativistically corrected geometries obtained with analytical gradients: normalized elimination of the small component using an effective potential,
    M. Filatov and D. Cremer,
    Chem. Phys. Lett. 370, 647 (2003).
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  60. Bonding in Radon Hexafluoride: An Unusual Relativistic Problem?
    M. Filatov and D. Cremer,
    Phys. Chem. Chem. Phys. 5, 1103 (2003).
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  61. Relativistically corrected nuclear magnetic resonance chemical shifts calculated with the normalized elimination of the small component using an effective potential-NMR chemical shifts of molybdenum and tungsten,
    M. Filatov and D. Cremer,
    J. Chem. Phys. 119, 701 (2003).
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  62. Bonding in the ClOO((2)A '') and BrOO((2)A '') radical: Nonrelativistic single-reference versus relativistic multi-reference descriptions in density functional theory,
    M. Filatov and D. Cremer,
    Phys. Chem. Chem. Phys. 5, 2320 (2003).
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  63. Calculation of electric properties using regular approximations to relativistic effects: The polarizabilities of RuO4, OsO4, and HsO(4) (Z=108),
    M. Filatov and D. Cremer,
    J. Chem. Phys. 119, 1412 (2003).
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  64. On the physical meaning of the ZORA Hamiltonian,
    M. Filatov and D. Cremer,
    Mol. Phys. 101, 2295 (2003).
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  65. The role of the HOOO- anion in the ozonation of alcohols: Large differences in the gas-phase and in the solution-phase mechanism,
    A. N. Wu, D. Cremer, and B. Plesnicar,
    J. Am. Chem. Soc. 125, 9395 (2003).
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  66. Analysis of the transmission mechanism of NMR spin-spin coupling constants using Fermi contact spin density distribution, Partial Spin Polarization, and orbital currents: XHn molecules,
    A. A. Wu, J. Gräfenstein, and D. Cremer,
    J. Phys. Chem. A 107, 7043 (2003).
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  67. O-17 NMR chemical shifts of polyoxides in gas phase and in solution,
    A. A. Wu, D. Cremer, and J. Gauss,
    J. Phys. Chem. A 107, 8737 (2003).
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  68. Analysis of multipath transmission of spin-spin coupling constants in cyclic compounds with the help of partially spin-polarized orbital contributions,
    A. Wu and D. Cremer,
    Phys. Chem. Chem. Phys. 5, 4541 (2003).
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  69. Relativistically corrected nuclear magnetic resonance chemical shifts calculated with the normalized elimination of the small component using an effective potential-NMR chemical shifts of molybdenum and tungsten,
    M. Filatov and D. Cremer,
    J. Chem. Phys. 119, 701 (2003).
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  70. Mechanism of formation of hydrogen trioxide (HOOOH) in the ozonation of 1,2-diphenylhydrazine and 1,2-dimethylhydrazine: An experimental and theoretical investigation,
    B. Plesnicar, T. Tuttle, J. Cerkovnik, J. Koller, and D. Cremer,
    J. Am. Chem. Soc. 125, 11553 (2003).
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  71. Mechanism of the Diels-Alder reaction studied with the united reaction valley approach: Mechanistic differences between symmetry-allowed and symmetry-forbidden reactions,
    E. Kraka, A. Wu, and D. Cremer,
    J. Phys. Chem. A 107, 9008 (2003).
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  72. Correlation of the vibrational spectra of isotopomers: Theory and application,
    A. Wu and D. Cremer,
    J. Phys. Chem. A 107, 10272 (2003).
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  73. Representation of the exact relativistic electronic Hamiltonian within the regular approximation,
    M. Filatov and D. Cremer,
    J. Chem. Phys. 119, 11526 (2003).
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  74. Analysis of the NMR spin-spin coupling mechanism across a H-bond: Nature of the H-bond in proteins,
    T. Tuttle, J. Gräfenstein, A. Wu, E. Kraka, and D. Cremer,
    J. Phys. Chem. B 108, 1115 (2004).
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  75. The impact of the self-interaction error on the density functional theory description of dissociating radical cations: Ionic and covalent dissociation limits,
    J. Gräfenstein, E. Kraka, and D. Cremer,
    J. Chem. Phys. 120, 524 (2004).
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  76. Analysis of the paramagnetic spin-orbit transmission mechanism for NMR spin-spin coupling constants using the paramagnetic spin-orbit density distribution,
    J. Gräfenstein and D. Cremer,
    Chem. Phys. Lett. 383, 332 (2004).
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  77. Effect of the self-interaction error for three-electron bonds: On the development of new exchange-correlation functionals,
    J. Gräfenstein, E. Kraka, and D. Cremer,
    Phys. Chem. Chem. Phys. 6, 1096 (2004).
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  78. Can one assess the pi character of a C-C bond with the help of the NMR spin-spin coupling constants?,
    D. Cremer, E. Kraka, A. A. Wu, and W. Lüttke,
    ChemPhysChem. 5, 349 (2004).
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  79. Decomposition of nuclear magnetic resonance spin-spin coupling constants into active and passive orbital contributions,
    J. Gräfenstein, T. Tuttle, and D. Cremer,
    J. Chem. Phys. 120, 9952 (2004).
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  80. Investigation of the NMR spin-spin coupling constants across the hydrogen bonds in ubiquitin: The nature of the hydrogen bond as reflected by the coupling mechanism,
    T. Tuttle, E. Kraka, A. A. Wu, and D. Cremer,
    J. Am. Chem. Soc. 126, 5093 (2004).
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  81. Investigation of the pi character of a C-C bond with the help of the diamagnetic and paramagnetic spin-orbit term of the NMR spin-spin coupling constant,
    J. Gräfenstein, E. Kraka, and D. Cremer,
    J. Phys. Chem. A 108, 4520 (2004).
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  82. Analysis of the spin-dipole transmission mechanism for NMR spin-spin coupling constants using orbital contributions, spin polarization, and spin-dipole energy density distribution,
    J. Gräfenstein and D. Cremer,
    Chem. Phys. Lett. 387, 415 (2004).
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  83. Calculation of indirect nuclear spin-spin coupling constants within the regular approximation for relativistic effects,
    M. Filatov and D. Cremer,
    J. Chem. Phys. 120, 11407 (2004).
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  84. Systematic strategy for decoding the NMR spin-spin coupling mechanism: the J-OC-PSP method,
    J. Gräfenstein and D. Cremer,
    Magn. Res. Chem. 42, S138 (2004).
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  85. Analysis of the NMR Through-Space Coupling Mechanism between 19F Atoms
    T. Tuttle, J. Gräfenstein, and D. Cremer,
    Chem. Phys. Lett. 394, 5 (2004).
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  86. Hemiortho Esters and Hydrotrioxides as the Primary Products in the Low-Temperature Ozonation of Cyclic Acetals: An Experimental and Theoretical Investigation
    T. Tuttle, J. Cerkovnik, B. Plesnicar, and D. Cremer
    J. Am. Chem. Soc. 126, 16093 (2004).
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  87. One-electron versus Electron-electron Interaction Contributions to the Spin-Spin Coupling Mechanism in Nuclear Magnetic Resonance Spectroscopy: Analysis of Basic Electronic Effects
    J. Gräfenstein and D. Cremer,
    J. Chem. Phys. 121, 12217 (2004).
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  88. Relativistically corrected hyperfine structure constants calculated with the regular approximation applied to correlation corrected ab initio theory
    M. Filatov and D. Cremer
    J. Chem. Phys. 121, 5618 (2004).
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  89. Revision of the dissociation energies of mercury chalcogendies - Unusual types of mercury bonding,
    M. Filatov and D. Cremer,
    ChemPhysChem 5, 1547 (2004).
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