Centre for Molecular Design (CMD)

Recent Publications



  • V. I. Perez-Nueno, V. Venkatraman, L. Mavridis, T. Clark and D. W. Ritchie
    Using Spherical Harmonic Surface Property Representations for Ligand-Based Virtual Screening
    Molecular Informatics, 30, 2011.
    Available online, doi:10.1002/minf.201000149

  • T. Clark and J. J. P. Stewart
    MNDO-like Semiempirical Molecular Orbital Theory and its Application to Large Systems
    in Computational Methods for Large Systems, J. J. Reimers(Ed.), Wiley, 2011, Chapter 8.

  • M. Wielopolski, J. Santos, B. M. Illescas, A. Ortiz, B. Insuasty, T. Bauer, T. Clark, D. M. Guldi and N. Martin
    Vinyl Spacers - Tuning Electron Transfer through Fluorene-Based Molecular Wires
    Energy Environ. Sci., 4, 2011.
    Available online, doi:10.1039/C0EE00499E

  • A. Zamfir, S. Schenker, W. Bauer, T. Clark and S. B. Tsogoeva
    Silicon Lewis Acid Catalyzed [3+2] Cycloaddition Reactions of Hydrazones/Cyclopentadiene: Novel Mild Access to Pyrazolidine Derivatives
    J. Org. Chem., 2011.
    Early View, doi:10.1002/ejoc.201100206

  • W. A. Eger, R. L. Grange, H. Schill, R. Goumont, T. Clark and C. M. Williams
    Understanding the Reactivity of Acyl Anion Equivalents: The Epoxide Ring Opening Case
    Eur. J. Org. Chem., 2011.
    Early view, doi:10.1002/ejoc.201001680

  • G. Altinbas Özpinar, D. E. Kaufmann, and T. Clark
    Formation of the Vilsmeier-Haack complex: the performance of different levels of theory
    J. Mol. Model.,17, 2011.
    Online first, doi:10.1007/s00894-010-0941-z

  • H. Kayi and T. Clark
    AM1* parameters for palladium and silver
    J. Mol. Model., 17, 2011.
    Online first, doi:10.1007/s00894-010-0940-0

  • A. Molina-Ontoria, M. Wielopolski, J. Gebhardt, A. Gouloumis, T. Clark, D. M. Guldi and N. Martin
    [2,2']Paracyclophane-Based π-Molecular-Junction Behavior
    J. Am. Chem. Soc., 133, 2370-2373, 2011.

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