List of Publications (2005-2008)

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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.

Analysis of Long Range NMR Spin-Spin Coupling in Polyenes and the pi-Mechanism
J. Gräfenstein, T. Tuttle, and D. Cremer,
Phys. Chem. Chem. Phys. 7, 452 (2005).
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Docking, Triggering and Bioactivity of Dynemicin A in DNA - A Computational Study
T. Tuttle, E. Kraka and D. Cremer,
J. Am. Chem. Soc., 127, 9469-9484 (2005).
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Development of a CAS-DFT Method Accounting for Non-dynamical and Dynamical Electron Correlation in a Balanced Way
J. Gräfenstein and D. Cremer,
Mol. Phys. 103, 279 (2005).
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Calculation of spin-densities within the context of density functional theory. The crucial role of correlation functional
M. Filatov and D. Cremer,
J. Chem. Phys., 123, 124101 (2005).
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Elucidation of the electronic structure of molecules with the help of NMR spin-spin coupling constants: The FH molecule,
J. Gräfenstein, T. Tuttle, and D. Cremer,
J. Phys. Chem. A, 109, 2325-2339 (2005).
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The Structures of m-Benzyne and Tetrafluoro-m-Benzyne
C. E. Smith, T.D. Crawford, and D. Cremer
J. Chem. Phys. 122, 174309-13 (2005)
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A gauge-independent zeroth-order regular approximation to the exact relativistic Hamiltonian-Formulation and applications,
M. Filatov and D. Cremer
J. Chem. Phys. 122, 044104 (2005).
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Connection between the regular approximation and the normalized elimination of the small component in relativistic quantum theory
M. Filatov and D. Cremer,
J. Chem. Phys., 122, 064104 (2005)
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The Ozonation of Silanes and Germanes: An Experimental and Theoretical Investigation
J. Cerkovnik, T. Tuttle, E. Kraka, N. Lendero, B. Plesnicar, and D. Cremer,
J. Am. Chem. Soc., 128, 4090 – 4100 (2006).
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Cesium Fluoride and Tetra-n-Butyl ammonium Fluoride Mediated 1,4-N→O Shift of Disubstituted Phenyl Ring of Bicalutamide Derivative,
R. Patil, W. Li, C. R. Ross II, E. Kraka, D. Cremer, M. L. Mohler, J. T. Dalton, D.M. Miller
Tetrahedron Lett. 47, 3941 (2006).
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Exploration of the potential energy surface of C₄H₄ for rearrangement and decomposition reactions of vinylacetylene: A computational study
D. Cremer, E. Kraka, H. Joo, J. A. Stearns, T. S. Zwier
Phys. Chem. Chem. Phys., 8, 5304 -5316 (2006).
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Experimental and computational study of the ultraviolet photolysis of vinylacetylene
J. A. Stearns, T. S. Zwier, E. Kraka, and D. Cremer,
Phys. Chem. Chem. Phys., 8, 5317 -5327 (2006).
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Calculation and Analysis of NMR Spin-spin Coupling Constants
D. Cremer and J. Gräfenstein
Phys. Chem. Chem. Phys., Feature Article, 9 2791-2816(2007).
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The Reactivity of Calicheamicin g₁^I in the Minor Groove of DNA: The decisive Role of the Environment.
E. Kraka, T. Tuttle, and D. Cremer
Chem. Europ. J.,13,9256-9269,2007
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A QM/MM Study of the Bergman Reaction of Dynemicin A in the Minor Groove of DNA
T. Tuttle, E. Kraka, W. Thiel, and D. Cremer,
J. Phys. Chem. B, 111, 8321-8328, 2007.
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Finding the Transition State of Quasi-barrierless Reactions by a Growing String Method for Newton Trajectories: Application to the Dissociation of Methylenecyclopropene and Cyclopropane
W. Quapp, E. Kraka, and D. Cremer,
J. Chem. Phys. A, 111, 11287-11293, 2007.
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The Mechanism of a Barrierless Reaction: Hidden Transition State and Hidden Intermediate in the Reaction of Methylene with Ethene
H. Joo, E. Kraka, W. Quapp, and D. Cremer
Mol. Phys., 105, 2697 – 2717, 2007.
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Unusual Long-Range Spin-Spin coupling in Fluorinated Polyenes - A Mechanistic Analysis
J. Gräfenstein and D. Cremer
J. Chem. Phys., 127, 174704, 2007.
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Efficient DFT integrations by locally augmented radial grids
J. Gräfenstein and D. Cremer
J. Chem. Phys., 127, 164113, 2007.
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Avoiding Singularity Problems Associated with meta-GGA XC Functionals Containing the Kinetic Energy Density
J. Gräfenstein, D. Izotov, and D. Cremer
J. Chem. Phys., 127, 214103, 2007.
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Design of a New Warhead for the Natural Enediyne Dynemicin A - An Increase of Biological Activity
E. Kraka, T. Tuttle, and D. Cremer,
J. Phys. Chem. B, 112, 2661-2670 (2008).
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Environmental Effects on Molecular Conformation: Bicalutamide Analogs
H. Joo, E. Kraka, and D. Cremer
J. Mol. Struct., THEOCHEM, 862, 66 – 73 (2008).
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Bonding in Mercury-Alkali Molecules: Orbital-driven van der Waals Complexes.
E. Kraka and D. Cremer
Int. J. Mol. Sci., 9, 926 – 942 (2008).
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Structure, vibrational spectra, and unimolecular dissociation of gaseous 1-fluoro-1-phenethyl cations.
J. Oomens, E. Kraka, M.K. Nguyen, T. H. Morton
J. Phys. Chem., 112, 10774-83 (2008).
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Bonding in mercury molecules described by the normalized elimination of the small component and coupled cluster theory.
D. Cremer , E. Kraka, and M. Filatov
Chem. Phys. Chem., 9, 2510-21 (2008).
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Computational and Theoretical Chemistry Group (CATCO)

List of Publications (2005 - 2008)

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