DISCLAIMER

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).
    [PDF] Disclaimer

  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.
    [PDF] Disclaimer

  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).
    [PDF] Disclaimer

  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).
    [PDF] Disclaimer

  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).
    [PDF] Disclaimer

  6. An efficient algorithm for the density-functional theory treatment of dispersion interactions.
    J. Grafenstein and D. Cremer
    J. Chem. Phys. 130, 124105 (2009).
    [PDF] Disclaimer Back to Top
  7. 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).
    [PDF] Disclaimer

  8. From Molecular Vibrations to Bonding, Chemical Reactions, and Reaction Mechanism,
    D. Cremer and E. Kraka,
    Curr. Org. Chem., 14, 1524-1560 (2010).
    [PDF] Disclaimer

  9. 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.
    [PDF] Disclaimer

  10. 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).
    [PDF] Disclaimer Back to Top
  11. 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.
    [PDF] Disclaimer
  12. Reaction Path Hamiltonian and the Unified Reaction Valley Approach,
    E. Kraka,
    Wiley Interdisciplinary Reviews: Computational Molecular Science, Wiley, New York, 2011.
    [PDF] Disclaimer
  13. 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).
    [PDF] Disclaimer
  14. 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).
    [PDF] Disclaimer
  15. 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).
    [PDF] Disclaimer
  16. 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.
    [PDF] Disclaimer
  17. 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.
    [PDF] Disclaimer
  18. 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.
    [PDF] Disclaimer
  19. 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.
    [PDF] Disclaimer
  20. 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.
    [PDF] Disclaimer
  21. 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.
    [PDF] Disclaimer
  22. 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.
    [PDF] Disclaimer
  23. 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.
    [PDF] Disclaimer
  24. 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).
    [PDF] Disclaimer
  25. Verification and Quantification of the Hammond-Leffler Postulate,
    D. Cremer and E. Kraka ,
    Rev. Proc. Quim., 2012, 27-30 (2012).
    [PDF] Disclaimer
  26. 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.
    [PDF] Disclaimer
  27. Weaker Bonds with Shorter Bond Lengths,
    E. Kraka and D. Cremer,
    Rev. Proc. Quim. 2012, 39-42 (2012).
    [PDF] Disclaimer
  28. 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).
    [PDF] Disclaimer
  29. From configuration interaction to coupled cluster theory: The quadratic configuration interaction approach,
    D. Cremer,
    WIREs Comput. Mol. Sci. 3, 482-503 (2013).
    [PDF] Disclaimer
  30. Chiral Discrimination by Vibrational Spectroscopy Utilizing Local Modes,
    E. Kraka, M. Freindorf, and D. Cremer,
    Chirality, 25, 185-196 (2013).
    [PDF] Disclaimer
  31. 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).
    [PDF] Disclaimer
  32. 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).
    [PDF] Disclaimer
  33. Description of Local and Global Properties of Protein Helices,
    Z. Guo, E. Kraka, and D. Cremer,
    J. Mol. Model. 19, 2901-2911 (2013).
    [PDF] Disclaimer
  34. Improved Predictor−Corrector Integrators For Evaluating Reaction Path Curvature,
    H. P. Hratchian and E. Kraka,
    J. Chem. Theor. Comput., 9, 1481-1488 (2013).
    [PDF] Disclaimer
  35. 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).
    [PDF] Disclaimer
  36. 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).
    [PDF] Disclaimer
  37. 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).
    [PDF] Disclaimer
  38. Identification of the Strongest Bond in Chemistry,
    R. Kalescky, E. Kraka, and D. Cremer,
    J. Phys. Chem. A, 117, 8981-8995 (2013).
    [PDF] Disclaimer
  39. Relativistic calculation of hyperfine parameters of mercury compounds,
    W. Zou, M. Filatov, and D. Cremer,
    Curr. Inorg. Chem. Rev., 3, 284-290 (2013).
    [PDF] Disclaimer
  40. 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).
    [PDF] Disclaimer
  41. Enediynes, Enyne-Allenes, Their Reactions, and Beyond,
    E. Kraka and D. Cremer,
    WIREs Comput. Mol. Sci. 4, 285 - 324 (2013).
    [PDF] Disclaimer
  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).
    [PDF] Disclaimer
  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).
    [PDF] Disclaimer
  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., 114, 993 - 1005 (2014).
    [PDF] Disclaimer
  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).
    [PDF] Disclaimer
  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).
    [PDF] Disclaimer
  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).
    [PDF] Disclaimer
  48. Dirac-exact relativistic methods: The Normalized Elimination of the Small Component Method,
    D. Cremer, W. Zou, and M. Filatov,
    WIREs Comput. Mol. Sci., 4, 436 – 467 (2014).
    [PDF] Disclaimer
  49. Properties of Local Vibrational Modes: The Infrared Intensity,
    W. Zou and D. Cremer,
    Theor. Chem. Acc., 133, 1451-1 -1451-15 (2014).
    [PDF] Disclaimer
  50. Are Carbon-Halogen Double and Triple Bonds Possible?,
    R. Kalescky, E. Kraka, and D. Cremer,
    Int. J. Quant. Chem. 114, 1060 – 1072 (2014).
    [PDF] Disclaimer
  51. 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, 084315-1 - 8 (2014).
    [PDF] Disclaimer
  52. 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).
    [PDF] Disclaimer
  53. 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., 53, 4010 – 4021 (2014).
    [PDF] Disclaimer
  54. Pseudorotational Landscape of Seven-Membered Rings: The Most Stable Chair and Twist-Boat Conformers of ε-Caprolactone,
    M. K. Jahn, D. A. Dewald, M. Vallejo-López, E. J. Cocinero, A. Lesarri, W. Zou, D. Cremer, and J. Grabow,
    Chem. Eur. J, 20, 1-7 (2014).
    [PDF] Disclaimer
  55. Description of pnicogen bonding with the help of vibrational spectroscopy - The missing link between theory and experiment,
    D. Setiawan, E. Kraka, and D. Cremer,
    Chem. Phys. Lett., 614, 136-142 (2014).
    [PDF] Disclaimer
  56. The 25th Austin Symposium on Molecular Structure and Dynamics,
    D. Cremer and E. Kraka,
    J. Phys. Chem. A., 119, 1443-1445 (2014).
    [PDF] Disclaimer
  57. Strength of the Pnicogen Bond in Complexes Involving Group Va Elements N, P, and As.,
    D. Setiawan, E. Kraka, and D. Cremer,
    J. Phys. Chem. A, 119, 1642-1656 (2014).
    [PDF] Disclaimer
  58. 11,11-Dimethyl-1,6-methano[10]annulene - An Annulene with an Ultralong CC Bond or a Fluxional Molecule?,
    A. Humason, W. Zou, and D. Cremer,
    J. Phys. Chem. A, 119, 1666-1682 (2014).
    [PDF] Disclaimer
  59. Analytical Energy Gradient for the Two-component Normalized Elimination of the Small Component (NESC) Method,
    W. Zou, M. Filatov, and D. Cremer,
    J. Chem. Phys, 142, 214106.1-11 (2015).
    [PDF] Disclaimer
  60. Hidden Bond Anomalies: The Peculiar Case of the Fluorinated Amine Chalcogenides,
    D. Setiawan, E. Kraka, and D. Cremer,
    J. Phys. Chem A, 119, 9541−9556 (2015).
    [PDF] Disclaimer
  61. Methods for a Rapid and Automated Description of Proteins: Protein Structure, Protein Similarity, and Protein Folding,
    Z. Guo and D. Cremer,
    Rev. Comp. Chem. Vol. 29, 369-438 (2016).
    [PDF] Disclaimer
  62. C2 in a Box: Determining its Intrinsic Bond Strength for the X1Σ+g Ground State,
    W. Zou and D. Cremer,
    Chem. Eur. J., 22, 4087-4097 (2016).
    [PDF] Disclaimer
    [PDF] Disclaimer
  63. Solving the pericyclic - pseudopericyclic puzzle in the ringclosure reactions of 1,2,4,6-heptatetraene derivatives,
    C. S. López, O. Nieto Faza, M. Freindorf, E. Kraka, and D. Cremer,
    J. Org. Chem., 81, 404−414 (2016).
    [PDF] Disclaimer
  64. Reevaluation of the Bond Length - Bond Strength Rule: The Stronger Bond is not always the Shorter Bond,
    D. Setiawan, E. Kraka, and D. Cremer,
    J. Comp. Chem., 37, 130-142 (2016).
    [PDF] Disclaimer
  65. A New Method for Describing the Mechanism of a Chemical Reaction Based on the Unified Reaction Valley Approach,
    W. Zou, T. Sexton, E. Kraka, M. Freindorf, and D. Cremer,
    J. Chem. Theory Comput., 12, 650–663 (2016).
    [PDF] Disclaimer
  66. A Direct Measure of Metal-Ligand Bonding Replacing the Tolman Electronic Parameter,
    D. Setiawan, R. Kalescky, E. Kraka, and D. Cremer,
    J. Inorg. Chem., 55, 2332–2344 (2016).
    [PDF] Disclaimer
  67. The Extraordinary Mechanism of the Diels-Alder Reaction: Investigation of Stereochemistry, Charge Transfer, Charge Polarization, and Biradicaloid Formation,
    T. Sexton, E. Kraka, and D. Cremer,
    J. Phys. Chem. A, 120, 1097-1111 (2016).
    [PDF] Disclaimer
  68. B−H, π Interaction: A New Type of Nonclassical Hydrogen Bonding,
    X. Zhang, H. Dai, H. Yan, W. Zou, and D. Cremer,
    J. Am. Chem. Soc., 138, 4334−4337 (2016).
    [PDF] Disclaimer
  69. A mechanistic study of ß-hydride eliminations in Au(I) and Au(III) complexes based on features of the reaction valley,
    M. C. Reis, C. Silva López, E. Kraka, D. Cremer, and O. Nieto Faza,
    Inorg. Chem., 55, 8636-8645 (2016).
    [PDF] Disclaimer
  70. Super-pnicogen bonding in the radical anion of the fluorophosphine dimer,
    D. Setiawan and D. Cremer,
    Chem. Phys. Lett., 662, 182-187 (2016).
    [PDF] Disclaimer
  71. Quantitative Assessment of Aromaticity and Antiaromaticity Utilizing Vibrational Spectroscopy,
    D. Setiawan, E. Kraka, and D. Cremer,
    J. Org. Chem., 81, 9669–9686 (2016).
    [PDF] Disclaimer
  72. The Intrinsic Strength of the Halogen Bond: Electrostatic and Covalent Contributions Described by Coupled Cluster Theory,
    V. Oliveira, E. Kraka, and D. Cremer,
    Phys. Chem. Chem. Phys., 18, 33031-33046 (2016).
    [PDF] Disclaimer
  73. Calculations of electric dipole moments and static dipole polarizabilities based on the two-component normalized elimination of the small component method,
    T. Yoshizawa, W. Zou, and D. Cremer,
    J. Chem. Phys. 145, 184104.1-184104.14 (2016).
    [PDF] Disclaimer
  74. A Reaction Valley Investigation of the Cycloaddition of 1,3-Dipoles with the Dipolarophiles Ethene and Acetylene: Solution of a Mechanistic Puzzle,
    T. Sexton, M. Freindorf, E. Kraka, and D. Cremer,
    J. Phys. Chem. A., 120, 8400–8418 (2016).
    [PDF] Disclaimer
  75. Quantitative Assessment of Halogen Bonding Utilizing Vibrational Spectroscopy,
    V. Oliveira, E. Kraka, and D. Cremer,
    Inorg. Chem., 56, 488-502 (2017).
    [PDF] Disclaimer
  76. The Different Ways of Hydrogen Bonding in Water - Why Does Warm Water Freeze Faster than Cold Water?,
    Y. Tao, W. Zou, J. Jia, W. Li, and D. Cremer,
    J. Theory Comp. Chem., 13, 55-76 (2017), DOI: 10.1021/acs.jctc.6b00735.
    [PDF] Disclaimer
  77. Calculations of atomic magnetic nuclear shielding constants based on the two-component normalized elimination of the small component method,
    T. Yoshizawa, W. Zou, and D. Cremer,
    J. Chem. Phys., 146, 134109.1 - 134109.9 (2017).
    [PDF] Disclaimer
  78. The Peculiar Role of the Au3 Unit in Aum Clusters: ó-Aromaticity of the Au5Zn+ Ion,
    Y. Li, V. Oliveira, C. Tang, D. Cremer, C. Liu, and J. Ma,
    Inorg. Chem., 56, 5793-5803 (2017).
    [PDF] Disclaimer
  79. Generalization of the Tolman electronic parameter: the metal - ligand electronic parameter and the intrinsic strength of the metal-ligand bond,
    D. Cremer and E. Kraka,
    Dalton Trans., 46, 8323-8338 (2017).
    [PDF] Disclaimer
  80. Transition from metal-ligand bonding to halogen bonding involving a metal as halogen acceptor a study of Cu, Ag, Au, Pt, and Hg complexes,
    V. Oliveira, and D. Cremer,
    Chem. Phys. Lett., 681, 56-63 (2017).
    [PDF] Disclaimer
  81. The Many Facets of Chalcogen Bonding: Described by Vibrational Spectroscopy,
    V. Oliveira, D. Cremer, and E. Kraka,
    J. Phys. Chem. A., 121, 6845-6862 (2017).
    [PDF] Disclaimer
  82. Strengthening of hydrogen bonding with the push-pull effect,
    Y. Tao, W. Zou, and E. Kraka,
    Chem. Phys. Lett., 685, 251-258 (2017).
    [PDF] Disclaimer
  83. Gold(I) Assisted Catalysis - A Comprehensive View on the [3,3]-Sigmatropic Rearrangement of Allyl Acetate,
    M. Freindorf, D. Cremer, and E. Kraka,
    Mol. Phys., In press.

 <PREV | Back to Top | HOME>