List of Publications (1991 - 1999)

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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 Dieter Cremer and specify your e-mail address. We will be happy to send you a hard-copy of the publication.

  1. Van der Waals Complexes in 1,3-Dipolar Cycloaddition Reactions: Ozone-Ethylene,
    C.W. Gillies, J.Z. Gillies, R.D. Suenram, F.J. Lovas, E. Kraka, and D. Cremer,
    J. Am. Chem. Soc. 113, 2412 (1991).
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  2. Determination and Use of Response-Densities,
    E. Kraka, J. Gauss, and D. Cremer,
    "40 Years in Quantum Chemistry", Special Issue of Journal of Molecular Structure (Theochem) 234, 95 (1991).
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  3. 1H-Bicyclo[3.1.0]hexa-3,5-dien-2-one. A Strained 1,3-Bridged Cyclopropene,
    W. Sander, G. Bucher, F. Reichel, and D. Cremer,
    J. Am. Chem. Soc. 113, 5311 (1991).
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  4. A Microwave Spectral and Ab initio Investigation of O3-H2O,
    J.Z. Gillies, C.W. Gillies, R.D. Suenram, F.J. Lovas, T. Schmidt, and D. Cremer,
    J. Mol. Spectroscopy 146, 493 (1991).
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  5. Analysis of Coupled Cluster and Quadratic Configuration Interaction Theory in Terms of Sixth-Order Perturbation Theory,
    Zhi He and D. Cremer,
    Int. J. Quant. Chem.: Quant. Chem. Symp. 25, 43 (1991).
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  6. A New Way of Calculating Bond Dissociation Energies,
    E. Kraka, D. Cremer, and S. Nordholm,
    in "Molecules in Natural Science and Biomedicine", Z.B. Maksic and M. Eckert-Maksic, Edts., Ellis Horwood, Chichester, 1991, p. 351.
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  7. Homotropenylium Cation: Structure, Stability, and Magnetic Properties,
    D. Cremer, F. Reichel, and E. Kraka,
    J. Am. Chem. Soc. 113, 9459 (1991).
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  8. Van der Waals Complexes of Chemically Reactive Gases: Ozone-Acetylene,
    J.Z. Gillies, C.W. Gillies, F.J. Lovas, K. Matsumura, R.D. Suenram, E. Kraka, and D. Cremer,
    J. Am. Chem. Soc. 113, 6408 (1991).
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  9. Ab initio Based 13C NMR Shift Calculations as a Probe for Carbocation Structure. Homoaromaticity and Rearrangements of the C9H9+ Ion,
    P. Svensson, F. Reichel, P. Ahlberg, and D. Cremer,
    J. Chem. Soc., Perkin Trans. 2, 1991, 1463.
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  10. The Carbonyl Oxide-Aldehyde Complex: A New Intermediate of the Ozonolysis Reaction,
    D. Cremer, E. Kraka, M.L. McKee, and T.P. Radhakrishnan,
    Chem. Phys. Lett 187, 491 (1991).
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  12. Analytical Energy Gradients in Møller-Plesset Perturbation and Quadratic Configuration Interaction Methods: Theory and Application,
    J. Gauss and D. Cremer,
    Adv. Quant. Chem. 23, 205 (1992).
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  13. Homolytic Dissociation Energies from GVB-LSDC Calculations,
    E. Kraka,
    Chem. Phys. 161, 149 (1992).
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  14. Description of Chemical Reactions in Terms of the Properties of the Electron Density,
    E. Kraka and D. Cremer,
    "Electron Density and Chemical Reactions", Special Issue of Journal of Molecular Structure (Theochem) 255, 189 (1992).
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  15. Electric Field Gradients and Nuclear Quadrupole Coupling Constants of Isonitriles Obtained from Møller-Plesset and Quadratic Configuration Interaction Calculations,
    D. Cremer and M. Krüger,
    J. Phys. Chem. 96, 3239 (1992).
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  16. 2,4-Didehydrophenol - first Proof of a meta-Aryne by IR Spectroscopy,
    G. Bucher, W. Sander, E. Kraka, and D. Cremer,
    Angew. Chem. 104, 1225 (1992); Angew. Chem. Int. Ed. Engl. 31, 1230 (1992).
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  18. Analysis of Coupled Cluster Methods. II. What is the best Way to Account for Triple Excitations in Coupled Cluster Theory?
    Zhi He and D. Cremer,
    Theoret. Chim. Acta 85, 305 (1993).
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  19. Exploration of the Potential Energy Surface of C9H9+ by Ab Initio Methods. I. The Barbaralyl Cation,
    D. Cremer, P. Svensson, E. Kraka, and P. Ahlberg,
    J. Am. Chem. Soc 115, 7445 (1993).
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  20. Exploration of the Potential Energy Surface of C9H9+ by Ab Initio Methods. II. Is the 1,4-Bishomotropylium Cation a Bishomoaromatic Prototype?
    D. Cremer, P. Svensson, E. Kraka, Z. Konkoli, and P. Ahlberg,
    J. Am. Chem. Soc 115, 7457 (1993).
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  21. Accurate Couple Cluster Reaction Enthalpies and Activation Energies for X + H2 --> XH + H (X = F, OH, NH2, and CH3),
    E. Kraka, J. Gauss, and D. Cremer,
    J. Chem. Phys. 99, 5306 (1993).
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  22. Calculation of NMR Chemical Shifts - The Third Dimension of Quantum Chemistry,
    D. Cremer, L. Olsson, F. Reichel, and E. Kraka,
    Israel J. Chem. 33, 369 (1993).
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  23. Discovery of trans-HSSSH,
    M. Liedtke, A.H. Saleck, K.M.T. Yamada, G. Winnewisser, D. Cremer, E. Kraka, A. Dolgner, J. Hahn, and S. Dobos,
    J. Phys. Chem. 97, 11204 (1993).
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  24. Structure, Stabilization Energies and Chemical Shifts of the Cyclobutenyl Cation. Does it Have "Aromatic" Homocyclopropenium Ion Character? An Ab Initio Study,
    S. Sieber, P.v.R. Schleyer, A.H. Otto, J. Gauss, F. Reichel, and D. Cremer,
    J. Phys. Org. Chem. 6, 445 (1993).
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  25. A CCSD(T) Investigation of Carbonyl Oxide and Dioxirane. Equilibrium Geometries, Dipole moments, Infrared Spectra, Heats of formation, and Isomerization Energies,
    D. Cremer, J. Gauss, and E. Kraka,
    Chem. Phys. Lett. 209, 547 (1993).
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  26. Evidence for the Existence of Silylium Cations in Condensed Phases,
    L. Olsson and D. Cremer,
    Chem. Phys. Lett. 215, 433 (1993).
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  27. Ortho-, meta-, and para-Benzyne - A Comparative CCSD(T) Investigation,
    E. Kraka and D. Cremer,
    Chem. Phys. Lett. 216, 333 (1993).
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  29. Tri-tert-butyl(trimethylsilyl)cyclobutadiene and Tri-tert-butyl(trimethylsilyl) tetrahedrane. (in German),
    G. Maier, D. Born, I. Bauer, R. Wolf, R. Boese, and D. Cremer,
    Chem. Ber. 127, 173 (1994).
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  30. Analysis of Coupled Cluster Methods. IV. Size-extensive Quadratic CI Methods - Quadratic CI with Triple and Quadruple Excitations,
    D. Cremer and Zhi He,
    Theoret. Chem. Acta 88, 47 (1994).
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  31. CCSD(T) Investigation of the Bergman Cyclization of Enediyne. Relative Stability of o-, m-, and p-Didehydrobenzene,
    E. Kraka and D. Cremer,
    J. Am. Chem. Soc. 116, 4929 (1994).
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  32. Calculation of 29Si Chemical Shifts as a Probe for Molecular and Electronic Structure,
    D. Cremer, L. Olsson, and H. Ottosson,
    J. Mol. Struct. (Theochem) 313, 91 (1994).
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  33. Size-extensive QCISDT - Implementation and Application,
    D. Cremer and Zhi He,
    Chem. Phys. Lett. 222, 40 (1994).
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  34. Propinal O-Oxide,
    S. Wierlacher, W. Sander, C. Marquardt, E. Kraka, and D. Cremer,
    Chem. Phys. Lett. 222, 319 (1994).
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  35. Double Aromaticity in the 3,5-Dehydrophenyl Cation and in Cyclo[6]carbon,
    P. v. R. Schleyer, H. Jiao, M. N. H. Glukhovtsev, J. Chandrasekhar, and E. Kraka,
    J. Am. Chem.Soc. 116, 10129 (1994).
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  37. Reaction of 1,1-Dimethylsilene with Formaldehyde,
    M. Trommer, W. Sander, C.-H. Ottosson, and D. Cremer,
    Angew. Chem. 107, 999 (1995); Angew. Chem. Int. Ed. Engl. 34, 929 (1995).
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  38. Route to a Kinetically Stabilized Protonated Spirocyclopentane with a Pentacoordinated Carbon Atom. - The Missing Link between Bicyclo[3.2.0]hept-3-yl and 7-Norbornyl Cation,
    K.J. Szabó and D. Cremer,
    J. Org. Chem. 60, 2257 (1995).
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  39. Ab initio and Semiempirical Conformation Potentials for Phospholipid Head Groups,
    J. Landin, I. Pascher, and D. Cremer,
    J. Phys. Chem. 99, 4471 (1995).
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  40. Ab initio Studies of Six-Membered Rings, Present Status and Future Developments,
    D. Cremer and K.J. Szabó,
    Methods in Stereochemical Analysis, Conformational Behavior of Six-Membered Rings, Analysis, Dynamics, and Stereoelectronic Effects, E. Juaristi, Editor, VCH Publishers, 1995, p. 59.
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  41. Properties of R3SiX Compounds and R3Si+ Ions: Do Silylium Ions exist in Solution?
    L. Olsson, C.-H. Ottosson, and D. Cremer,
    J. Am. Chem. Soc. 117, 7460 (1995).
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  42. General and Theoretical Aspects of the Cyclopropyl Group D. Cremer, E. Kraka, and K. J. Szabó,
    in "The Chemistry of Functional Groups, The Chemistry of the Cyclopropyl Group", Vol. 2, ed. by Z. Rappoport,
    John Wiley, New York, 1995, p. 43.
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  43. Cyclopropyl Homoconjugation, Homoaromaticity and Homoantiaromaticity - Theoretical Aspects and Analysis,
    D. Cremer, R.F. Childs, and E. Kraka,
    in "The Chemistry of Functional Groups, The Chemistry of the Cyclopropyl Group", Vol. 2, ed. by Z. Rappoport, John Wiley, New York, 1995, p. 339.
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  44. Cyclopropyl Homoconjugation - Experimental Facts and Interpretations,
    R.F. Childs, D. Cremer, and G. Elia,
    in "The Chemistry of Functional Groups, The Chemistry of the Cyclopropyl Group", Vol. 2, ed. by Z. Rappoport, John Wiley, New York, 1995, p. 411.
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  45. Intermolecular Forces in Argon Van der Waals Complexes. Rotational Spectrum and Ab initio Investigation of Ar-Oxazole,
    E. Kraka, D. Cremer, U. Spoerel, I. Merke, W. Stahl, and H. Dreizler,
    J. Phys. Chem. 99, 12466 (1995).
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  47. 1,3-Didehydrobenzene (meta-benzyne),
    R. Marquardt, W. Sander, and E. Kraka,
    Angew. Chem. 108, 825 (1996).
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  48. Application of Quadratic CI with Singles, Doubles, and Triples (QCISDT): An Attractive Alternative to CCSDT,
    Zhi He, E. Kraka, and D. Cremer,
    Int. J. Quant. Chem. 57, 157 (1996).
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  49. Trishomocyclopropenylium Cations. Structure, Stability, Magnetic Properties, and Rearrangement Possibilities,
    K. J. Szabó, E. Kraka, and D. Cremer,
    J. Org. Chem. 61, 2783 (1996).
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  50. Sixth-Order Many-Body Perturbation Theory I. Basic Theory and Derivation of the Energy Formula,
    Zhi He and D. Cremer,
    Int. J. Quant. Chem. 59, 15 (1996).
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  51. Sixth-Order Many-Body Perturbation Theory II. Implementation and Application,
    Zhi He and D. Cremer,
    Int. J. Quant. Chem. 59, 31 (1996).
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  52. Sixth-Order Many-Body Perturbation Theory III. Correlation Energies of Size-extensive MP6 Methods,
    Zhi He and D. Cremer,
    Int. J. Quant. Chem. 59, 57 (1996).
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  53. Sixth-Order Many-Body Perturbation Theory IV. Improvement of the Møller-Plesset Correlation Energy Series by Using Pade, Feenberg, and other Approximations up to Sixth Order,
    Zhi He and D. Cremer,
    Int. J. Quant. Chem. 59, 71 (1996).
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  54. Dioxirane Vibrational Frequencies: An Unsettling Relationship between Theory and Experiment,
    S.-J. Kim, H.F. Schaefer, E. Kraka and D. Cremer,
    Mol. Phys. 88, 93 (1996).
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  55. Formation of OH Radicals in the Gasphase Ozonolysis of Alkenes: The Unexpected Role of Carbonyl Oxides,
    R. Gutbrod, R.N. Schindler, E. Kraka and D. Cremer,
    Chem. Phys. Lett. 252, 221 (1996).
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  56. 4,4-Dimethylbicyclo[3.1.0]hexa-1(6),2-diene - A Highly Strained 1,3-Bridged Cyclopropene,
    R. Albers, W. Sander, C.-H. Ottosson and D. Cremer,
    Chem. Eur. J. 2, 967 (1996).
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  57. Solvated Silylium Cations: Structure Determination by NMR Spectroscopy and the NMR/ab initio/IGLO Method,
    M. Arshadi, D. Johnels, U. Edlund, C.-H. Ottosson and D. Cremer,
    J. Am. Chem. Soc. 118, 5120 (1996).
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  58. Sixth Order Møller-Plesset (MP) Perturbation Theory - On the Convergence of the MPn Series,
    D. Cremer and Zhi He,
    J. Phys. Chem 100, 6173 (1996).
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  59. Intramolecularly Stabilized Phenylsilyl and Anthrylsilyl Cations,
    C.-H. Ottosson and D. Cremer,
    Organometallics 15, 5309 (1996).
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  60. Nature of the Si(SiMe3)3+ Cation in Aromatic Solvents,
    C.-H. Ottosson and D. Cremer,
    Organometallics 15, 5495 (1996).
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  61. Intermolecular Forces in Van der Waals Complexes between Argon and Aromatic Molecules: Rotational Spectrum and Ab initio Investigation of Isoxazole-Argon,
    U. Spoerel, H. Dreizler, W. Stahl, E. Kraka, and D. Cremer,
    J. Phys. Chem. 100, 14298 (1996).
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  62. Difluorodioxirane: An Unusual Cyclic Peroxide,
    E. Kraka, Z. Konkoli, D. Cremer, J. Fowler, and H.F. Schaefer,
    J. Am. Chem. Soc. 118, 10595 (1996).
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  63. Sum-over-states Density Functional Perturbation Theory: Prediction of Reliable 13C, 15N, and 17O Nuclear Magnetic Resonance Chemical Shifts,
    L. Olsson and D. Cremer,
    J. Chem. Phys. 105, 8995 (1996).
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  64. Dimesitylketone O-Oxide: Verification of an Unusually Stable Carbonyl Oxide by NMR Chemical Shift Calculations,
    E. Kraka, C. P. Sosa, and D. Cremer,
    Chem. Phys. Lett. 260, 43 (1996).
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  65. Prediction of Nitrogen and Oxygen NMR Chemical Shifts in Organic Compounds by Density Functional Theory,
    L. Olsson and D. Cremer,
    J. Phys. Chem. 100, 16881 (1996).
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  67. New Developments in Many Body Perturbation Theory and Coupled Cluster Theory,
    D. Cremer and Zhi He,
    in "Conceptual Perspectives in Quantum Chemistry, Volume III", J.-L. Calais and E. Kryachko, Edts, Kluwer Publishing Co, Dordrecht, 1997, p. 239.
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  68. Effect of a Polar Environment on the Conformation of Phospholipid Head Groups Analyzed with the Onsager Continuum Solvation Models,
    J. Landin, I. Pascher, and D. Cremer,
    J. Phys. Chem. A 101, 2996 (1997).
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  69. The Tris(9-borabicyclo[3.3.1]nonyl)silylium Cation: A Suggestion for a Weakly Coordinated Silylium Cation in Solution,
    C.-H. Ottosson, K.J. Szabó, and D. Cremer,
    Organometallics 16, 2377 (1997).
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  70. Unified Reaction Valley Approach: Mechanism of the Reaction CH3 + H2-->CH4 + H,
    Z. Konkoli, E. Kraka, and D. Cremer,
    J. Phys. Chem. A 101, 1742 (1997).
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  71. Prediction of Full CI Energies with the help of Sixth-Order Møller-Plesst (MP6) Perturbation Theory,
    D. Cremer and Zhi He,
    Special Issue for the WATOC Symposium in Jerusalem 1996: J. Mol. Struct. (Theochem) 398-399, 7 (1997).
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  72. Diabatic Ordering of Vibrational Normal Modes in Reaction Valley Studies,
    Z. Konkoli, D. Cremer, and, E. Kraka,
    J. Comput. Chem. 18, 1282 (1997).
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  73. Dimesityldioxirane,
    W. Sander, K. Schroeder, S. Muthusamy, A. Kirschfeld, W. Kappert, R. Boese, E. Kraka, C. P. Sosa, and D. Cremer,
    J. Am. Chem. Soc. 119, 7265 (1997).
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  74. Kinetic and Theoretical Investigation of the Gas-Phase Ozonolysis of Isoprene: Carbonyl oxides as an Important Source for OH Radicals in the Atmosphere,
    R. Gutbrod, E. Kraka, R.N. Schindler, and D. Cremer,
    J. Am. Chem. Soc. 119, 7330 (1997).
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  75. A CCSD(T) and DFT Investigation of m-Benzyne and 4-Hydroxy-m-benzyne,
    E. Kraka, D. Cremer, G. Bucher, H. Wandel, and W. Sander,
    Chem. Phys. Lett. 268, 313 (1997).
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  76. On the Role of Single Excitations in Quasi-degenerate Perturbation Theory,
    Z. Konkoli, Zhi He, and D. Cremer,
    Theor. Chem. Acc. 96, 71 (1997).
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  77. Trimesitylsilylium Cation: Verification of a Free Silylium Cation in Solution by NMR Chemical, Shift Calculations,
    E. Kraka, C.P. Sosa, J. Gräfenstein, and D. Cremer,
    Chem. Phys. Lett. 279, 9 (1997).
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  78. Energetics, Kinetics, and Product Distribution of the Reactions of Ozone with Ethene and, 2,3-Dimethyl-2-butene,
    M. Olzmann, E. Kraka, D. Cremer, R. Gutbrod, and S. Andersson,
    J. Phys. Chem. A 101, 9421 (1997).
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  79. Photochemistry of p-Benzoquinone Diazide Carboxylic Acids: Formation of 2,4- Didehydrophenols,
    W. Sander, G. Bucher, H. Wandel, E. Kraka, D. Cremer, and W.S. Sheldrick,
    J. Am. Chem. Soc. 119, 10660 (1997).
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  81. A New Way of Analyzing Vibrational Spectra I. Derivation of Adiabatic Internal Modes,
    Z. Konkoli and D. Cremer,
    Int. J. Quant. Chem. 67, 1 (1998).
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  82. A New Way of Analyzing Vibrational Spectra II. Comparison of Internal Mode Frequencies,
    Z. Konkoli, J. A. Larsson and D. Cremer,
    Int. J. Quant. Chem. 67, 11 (1998).
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  83. A New Way of Analyzing Vibrational Spectra III. Characterization of Normal Vibrational Modes in Terms of Internal Vibrational Modes,
    Z. Konkoli and D. Cremer,
    Int. J. Quant. Chem. 67, 29 (1998).
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  84. A New Way of Analyzing Vibrational Spectra IV. Application and Testing of Adiabatic Modes within the Concept of the Characterization of Normal Modes,
    Z. Konkoli, J. A. Larsson and D. Cremer,
    Int. J. Quant. Chem. 67, 41 (1998).
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  85. New Developments in the Analysis of Vibrational Spectra: On the Use of Adiabatic Internal, Vibrational Modes,
    D. Cremer, J. A. Larsson, and E. Kraka,
    Theoretical and Computational Chemistry, Volume 5, Theoretical Organic Chemistry, C. Parkanyi, Edt., Elsevier, Amsterdam, 1998, p.259.
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  86. Møller-Plesset Perturbation Theory.
    D. Cremer
    in Encyclopedia of Computational Chemistry, P.v.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer III, P.R. Schreiner, Eds. John Wiley, Chichester, UK, 1998, Vol. 3, p. 1706.
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  87. Reaction Path Hamiltonian and its Use for Investigating Reaction Mechanism,
    E. Kraka
    in Encyclopedia of Computational Chemistry, P.v.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer III, P.R. Schreiner, Eds. John Wiley, Chichester, UK, 1998, Vol. 4, p.2437.
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  88. 1,4-Didehydrobenzol,
    R. Marquardt, A. Balster, W. Sander, E. Kraka, D. Cremer, J.G. Radziszewski,
    Angew. Chem. 110, 1001 (1998).
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    English translation: p-Benzyne, Angew. Chem. Int. Ed.37, 955 (1998).
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  89. Density Functional Theory for Open-Shell Singlet Biradicals,
    J. Gräfenstein, E. Kraka, and D. Cremer,
    Chem. Phys. Lett. 288, 593 (1998).
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  90. Decomposition Modes of Dioxirane, Methyldioxirane, and Dimethyldioxirane - A CCSD(T), MR-AQCC, and DFT Investigation,
    D. Cremer, E. Kraka, and P.G. Szalay,
    Chem. Phys. Lett. 292, 97 (1998).
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  91. alpha,3-Didehydro-5-Methyl-6-Hydroxytoluene - Matrix Isolation of a Diradical Related to ther Neocarzinostatin Chromophore,
    W.Sander, H. Wandel, G. Bucher, J. Gräfenstein, E. Kraka, and D. Cremer,
    J. Am. Chem. Soc. 120, 8480 (1998).
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  92. Top of the Page
  93. Theory as a Viable Partner for Experiment - The Quest for Trivalent Silylium Ions in Solution,
    C.-H. Ottosson, E. Kraka, and D. Cremer,
    "Theoretical and Computational Chemistry, Volume 6, Pauling's Legacy - Modern Modelling of the Chemical Bonding", Z. Maksic, Edt., Elsevier, Amsterdam, 1999, p. 231.
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  94. Reactions of Dimethyl Ether with Atomic Oxygen - a Matrix Isolation and a Quantum Chemical Study,
    R. Wrobel, W. Sander, E. Kraka, and D. Cremer,
    J. Phys. Chem. A, 103, 3693 (1999).
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  95. Theoretical Verification and Extension of the McKean Relationship between Bond Lengths and Stretching Frequencies,
    J.A. Larsson and D. Cremer,
    J. Mol. Struct. 485, 385 (1999).
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