List of Publications (2009 - Present)

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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. Structure determination of chiral sulfoxide in diastereomeric bicalutamide derivatives.
    W. Li, D. J. Hwang, D. Cremer, H. Joo, E. Kraka, J. Kim, C. R. Ross II, V. Q. Nguyen, J. T. Dalton, and D. D. Miller
    Chirality, 21, 578 – 83 (2009).
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  2. Comparison of Gold Bonding with Mercury Bonding.
    E. Kraka, M. Filatov, and D. Cremer
    Croatica Chim. Acta, 82, 233 - 243 (2009); in honor of Prof. Z. Maksic.
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  3. Characterization of CF bonds with multiple-bond character: bond lengths, stretching force constants, and bond dissociation energies.
    E. Kraka and D. Cremer
    Chem. Phys. Chem. 10, 686-98 (2009).
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  4. The self-interaction error and the description of non-dynamic electron correlation in density functional theory.
    J. Grafenstein and D. Cremer
    Theor. Chem. Acc., 123, 171-82 (2009).
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  5. Description and recognition of regular and distorted secondary structures in proteins using the automated structure analysis method
    S. Ranganathan, D. Izotov, E. Kraka, and D. Cremer
    Proteins, 76, 418-38 (2009).
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  6. An efficient algorithm for the density-functional theory treatment of dispersion interactions.
    J. Grafenstein and D. Cremer
    J. Chem. Phys. 130, 124105 (2009).
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  8. Computational Analysis of the Mechanism of Chemical Reactions in Terms of Reaction Phases: Hidden Intermediates and Hidden Transition States,
    E. Kraka and D. Cremer,
    Acc. Chem. Res., 43, 591-601 (2010).
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  9. From Molecular Vibrations to Bonding, Chemical Reactions, and Reaction Mechanism,
    D. Cremer and E. Kraka,
    Curr. Org. Chem., 14, 1524-1560 (2010).
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  10. Generalization of the Badger Rule Based on the Use of Adiabatic Vibrational Modes in Vibrational Modes in Computational IR Spectroscopy,
    E. Kraka, JA Larsson and D. Cremer,
    J. Grunenberg, Ed.; Wiley, New York, 2010, p.105-149.
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  11. A stunning example for a spontaneous reaction with a complex mechanism: the vinylidene-acetylene cycloaddition reaction,
    E. Kraka H. Joo and D. Cremer
    Mol. Phys. 19-20, 2667-2685 (2010).
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  13. Møller-Plesset Perturbation Theory, From Small Molecule Methods to Methods for Thousand of Atoms,
    D. Cremer
    Wiley Interdisciplinary Reviews: Computational Molecular Science, Wiley, New York, 2011.
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  14. Reaction Path Hamiltonian and the Unified Reaction Valley Approach,
    E. Kraka,
    Wiley Interdisciplinary Reviews: Computational Molecular Science, Wiley, New York, 2011.
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  15. An improved algorithm for the normalized elimination of the small-component method,
    W. Zou, M. Filatov, and D. Cremer,
    Theor. Chem. Acc. 130, 633–644 (2011).
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  16. New Way of Describing Static and Dynamic Deformations of the Jahn-Teller Type in Ring Molecules,
    W. Zou and D. Cremer,
    J. Phys. Chem. A, 115, 8731-8742 (2011).
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  17. Development and application of the analytical energy gradient for the normalized elimination of the small component method,
    W. Zou, M. Filatov, and D. Cremer,
    J. Chem. Phys. 134, 244117.1-11 (2011).
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  18. Analytic Calculation of Isotropic Hyperfine Structure Constants Using the Normalized Elimination of the Small Component Formalism,
    M. Filatov, W. Zou, and D. Cremer,
    J. Chem. Phys. A, 116, 3481-3486 (2012) dx.doi.org/10.1021/jp301224u.
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  19. Analytic Calculation of Contact Densities and Mössbauer Isomer Shifts Using the Normalized Elimination of the Small-Component Formalism,
    M. Filatov, W. Zou, and D. Cremer,
    J. Chem. Theory Comput. 8, 875-882 (2012) dx.doi.org/10.1021/ct2008632.
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  20. A Comprehensive Analysis of Hydrogen Bond Interactions Based on Local Vibrational Modes,
    M. Freindorf, E. Kraka, and D. Cremer,
    Int. J. Quant. Chem. 112, 3174-3187 (2012) DOI: 10.1002/qua.24118.
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  21. Bondpseudorotation, Jahn-Teller, and Pseudo-Jahn-Teller Effects in the Cyclopentadienyl Cation and its Pentahalogeno Derivatives,
    W. Zou, M. Filatov, and D. Cremer,
    Int. J. Quant. Chem. 112, 3277-3288 (2012) DOI: 10.1002/qua.24116.
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  22. Development, Implementation, and Application of an Analytic Second Derivative Formalism for the Normalized Elimination of the Small Component Method,
    W. Zou, M. Filatov, and D. Cremer,
    J. Chem. Theory Comput. 8, 2617 (2012), dx.doi.org/10.1021/ct300127e.
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  23. Relativistically corrected electric field gradients calculated with the normalized elimination of the small component formalism,
    M. Filatov, W. Zou, and D. Cremer,
    J. Chem. Phys. 137, 054113 (2012); doi: dx.doi.org/10.1063/1.4742175.
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  24. Analytic calculation of second-order electric response properties with the Normalized Elimination of the Small Component (NESC) method,
    W. Zou, M. Filatov, and D. Cremer,
    J. Chem. Phys. 137, 084108 (2012); doi: 10.1063/1.4747335.
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  25. Relating Normal Vibrational Modes to Local Vibrational Modes with the help of an Adiabatic Connection Scheme,
    W. Zou, R. Kalescky, E. Kraka, and D. Cremer,
    J. Chem. Phys. 137, 084114 (2012); doi: 10.1063/1.4747339.
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  26. Energetics and Mechanism of the Hydrogenation of XH_n for Group IV to Group VII Elements X,
    E. Kraka, W. Zou, M. Freindorf, and D. Cremer,
    J. Chem. Theory Comput, 8, 4931-4943 (2012).
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  27. Verification and Quantification of the Hammond-Leffler Postulate,
    D. Cremer and E. Kraka ,
    Rev. Proc. Quim., 2012, 27-30 (2012).
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  28. On the isotope anomaly of nuclear quadrupole coupling in molecules,
    M. Filatov, W. Zou, and D. Cremer ,
    J. Chem. Phys. 137, 131102 (2012); doi: 10.1063/1.4757568.
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  29. Weaker Bonds with Shorter Bond Lengths,
    E. Kraka and D. Cremer,
    Rev. Proc. Quim. 2012, 39-42 (2012).
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  30. Local Vibrational Modes of the Water Dimer - Comparison of Theory and Experiment,
    R. Kalescky, W. Zou, E. Kraka, and D. Cremer,
    Chem. Phys. Lett., 554, 243-247 (2012).
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  31. From configuration interaction to coupled cluster theory: The quadratic configuration interaction approach,
    D. Cremer,
    WIREs Comput. Mol. Sci. 3, 482-503 (2013).
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  32. Chiral Discrimination by Vibrational Spectroscopy Utilizing Local Modes,
    E. Kraka, M. Freindorf, and D. Cremer,
    Chirality, 25, 185-196 (2013).
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  33. Relating normal vibrational modes to local vibrational modes: benzene and naphthalene,
    W. Zou, R. Kalescky, E. Kraka, and D. Cremer,
    J. Mol. Model. 19, 2865-2877 (2012).
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  34. Removal of Mercury from the Environment - A Quantumchemical Study with the Normalized Elimination of the Small Component (NESC) Method,
    W. Zou, M. Filatov, D. Atwood, and D. Cremer,
    Inorg. Chem., 52, 2497-2504 (2013).
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  35. Description of Local and Global Properties of Protein Helices,
    Z. Guo, E. Kraka, and D. Cremer,
    J. Mol. Model. 19, 2901-2911 (2013).
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  36. Improved Predictor−Corrector Integrators For Evaluating Reaction Path Curvature,
    H. P. Hratchian and E. Kraka,
    J. Chem. Theor. Comput., 9, 1481-1488 (2013).
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  37. Spin-orbit coupling calculations with the two-component Normalized Elimination of the Small Component method,
    M. Filatov, W. Zou, and D. Cremer,
    J. Chem. Phys. 139, 014106 (2013).
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  38. Local Vibrational Modes of the Formic Acid Dimer - The Strength of the Double H-Bond,
    R. Kalescky, E. Kraka and D. Cremer,
    Mol. Phys. 111, 1497-1510 (2013).
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  39. Nearly Degenerate Isomers of C(BH)2: Cumulene, Carbene, or Carbone?
    S. R. Barua, W. D. Allen, E. Kraka, P. Jerabek, R. Sure, and G. Frenking,
    Chem. Eur. J. 19, 5941-15954 (2013).
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  40. Identification of the Strongest Bond in Chemistry,
    R. Kalescky, E. Kraka, and D. Cremer,
    J. Phys. Chem. A, 117, 8981-8995 (2013).
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  41. Enediynes, Enyne-Allenes, Their Reactions, and Beyond,
    E. Kraka and D. Cremer,
    WIREs Comput. Mol. Sci., (2013), 10.1002/wcms.1174.
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  42. The Mechanism of the Cycloaddition Reaction of 1,3-Dipole Molecules with Acetylene - An Investigation with the Unified Reaction Valley Approach,
    M. Freindorf, T. Sexton, E. Kraka, and D. Cremer,
    Theor. Chem. Acc. 133, 1423.1-1423.18 (2014).
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  43. Description of Bond Pseudorotation, Bond Pseudolibration, and Ring Pseudoinversion Processes caused by the Pseudo-Jahn-Teller Effect: Fluoro-Derivatives of the Cyclopropane Radical Cation,
    W. Zou and D. Cremer,
    Aust. J. Chem., 67, 435-443 (2014). DOI 10.1071/CH13480.
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  44. Calculation of Response Properties with the Normalized Elimination of the Small Component Method,
    M. Filatov, W. Zou, and D. Cremer,
    
Int. J. Quant. Chem., (2013), DOI 10.1002/qua.24578.
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  45. Description of Aromaticity with the help of Vibrational Spectroscopy: Anthracene and Phenanthrene,
    R. Kalescky, E. Kraka, and D. Cremer,
    J. Phys. Chem. A, 118, 223-237 (2014), dx.doi.org/10.1021/jp4092514.
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  46. Vibrational properties of the Isotopomers of the Water Dimer Derived from Experiment and Computations,
    R. Kalescky, W. Zou, E. Kraka, and D. Cremer,
    Aust. J. Chem., 67, 426-434 (2014), dx.doi.org/10.1071/CH13479.
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  47. A New Approach to Tolman’s Electronic Parameter Based on Local Vibrational Modes,
    R. Kalescky, E. Kraka, and D. Cremer,
    Inorg. Chem., 53, 478–495 (2014), dx.doi.org/10.1021/ic4024663.

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  48. Relativistic calculation of hyperfine parameters of mercury compounds,
    W. Zou, M. Filatov, and D. Cremer,
    
Curr. Inorg. Chem. Rev., 3, 284-290 (2013).
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  49. Dirac-exact relativistic methods: The Normalized Elimination of the Small Component Method,
    D. Cremer, W. Zou, and M. Filatov,
    WIREs Comput. Mol. Sci., 2014, DOI: 10.1002/wcms.1181.
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  50. Exploring Bonding in Heavy Atom Chemistry with Dirac-exact Methods,
    W. Zou, M. Filatov, and D. Cremer,
    
Curr. Inorg. Chem. Rev., 3, 220-234 (2013).
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  51. Properties of Local Vibrational Modes: The Infrared Intensity,
    W. Zou and D. Cremer,
    Theor. Chem. Acc., 133, 1451-1 -1451-15.
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  52. Are Carbon-Halogen Double and Triple Bonds Possible?,
    R. Kalescky, E. Kraka, and D. Cremer,
    Int. J. Quant. Chem., DOI: 10.1002/qua.24626.
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  53. Accurate Determination of the Binding Energy of the Formic Acid Dimer – The Importance of Geometry Relaxation,
    R. Kalescky, E. Kraka, and D. Cremer,
    J. Chem. Phys., 140, 084315 (2014), dx.doi.org/10.1063/1.4866696.
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  54. Quantitative Assessment of the Multiplicity of Carbon-Halogen Bonds: Carbenium and Halonium Ions with F, Cl, Br, I.,
    R. Kalescky, W. Zou, E. Kraka, and D. Cremer,
    J. Phys. Chem. A, 118, 1948-1963 (2014).
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  55. Removal of Selenite from Water using a Synthetic Dithiolate – An Experimental and Quantum Chemical Investigation,
    D. Burriss, W. Zou, D. Cremer, J. Walrod, D. Atwood,
    Inorg. Chem. in press.
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