Centre for Molecular Design (CMD)

Publications: Papers 2010


  • T. E. Shubina and T. Clark
    CO and NO complexes of Fe(II) and Co(II) porphyrins
    J. Coord. Chem., 63, 2854-2867, 2010.

  • M. Wielopolski, C. van der Pol, L. Brinkhaus, G. de Miguel, G. Katsukis, M. Bryce, T. Clark and D. Guldi
    Control over Charge Transfer through Molecular Wires by Temperature and Chemical Structure Modifications
    ACS Nano, 4, 6449-6462 , 2010.

  • J. S. Murray, K. E. Riley, P. Politzer and T. Clark
    Directional Weak Interactions: σ-Hole Bonding
    Aus. J. Chem., 63, 1598-1607, 2010.

  • K. Eggers, F. W. Heinemann, M. Hennemann, T. Clark, P. Binger and U. Zenneck
    Unprecedented triphosphinine iron interactions: Intramolecular electron transfer, reactivity round a corner, and a low-activated ring element exchange reaction
    Compts Rendu Chimie, 13, 1203-1212, 2010.

  • M. Ruppert, F. Spänig, M. Wielopolski, C. M. Jäger, W. Bauer, T. Clark, A. Hirsch and D. M. Guldi
    Dendronizing and Metalating trans-2 C60 Tetraaryl Porphyrins - A Versatile Approach Toward Water-Soluble Donor-Acceptor Conjugates
    Chemistry - A European Journal, 16, 10797-10807, 2010.

  • P. Politzer, J. S. Murray and T. Clark
    Halogen bonding: an electrostatically-driven highly directional noncovalent interaction
    Phys. Chem. Chem. Phys., 12, 7748-7757, 2010.

  • K. Rosenlehner, B. Schade, C. Böttcher, C. M. Jäger, T. Clark and A. Hirsch
    Sodium-Effect on the Self-Organization of Amphiphilic Carboxylates: Formation of Structured Micelles and Superlattices
    Chemistry - A European Journal, 16, 9544-9554, 2010.

  • M. Novak, C. M. Jäger, A. Rumpel, H. Kropp, W. Peukert, T. Clark and M. Halik
    The morphology of integrated self-assembled monolayers and their impact on devices - a computational and experimental approach
    Organic Electronics, 11, 1476-1482, 2010.

  • T. Clark
    Tautomers and Reference 3D-Structures: the Orphans of In Silico Drug Design
    J. Computer-Aided Mol. Design, 24, 605-611, 2010.

  • C. Kramer, B. Beck and T. Clark
    A Surface-Integral Model for logPOW
    J. Chem. Inf. Model., 50, 429-436, 2010.

  • C. Kramer, B. Beck and T. Clark
    Insolubility classification with accurate prediction probabilities using a MetaClassifier
    J. Chem. Inf. Model., 50, 404-414, 2010.

  • T. E. Shubina and T. Clark
    Catalysis of the Quadricyclane to Norbornadiene Rearrangement by SnCl2 and CuSO4
    Zeitschrift für Naturforschung B, 65b, 347-356, 2010.

  • G. Altinbas Özpinar, W. Peukert and T. Clark
    An Improved General AMBER Force Field (GAFF) for Urea
    J. Mol. Model., 16, 1427-1440, 2010.

  • T. Clark
    The Local Electron Affinity for Non-Minimal Basis Sets
    J. Mol. Model., 16, 1231-1238, 2010.

  • R. A. J. O'Hair, C. M. Williams and T. Clark
    Neighboring Group Stabilization by σ-Holes
    J. Mol. Model., 16, 559-565, 2010.

  • H. Kayi and T. Clark
    AM1* parameters for manganese and iron
    J. Mol. Model., 16, 1109-1126, 2010.

  • H. Kayi and T. Clark
    AM1* parameters for cobalt and nickel
    J. Mol. Model., 16, 29-47, 2010.

  • C. M. Jäger, A. Hirsch, B. Schade, K. Ludwig, C. Böttcher and T. Clark
    Self-Assembly of Structurally Persistent Micelles is Controlled by Specific-Ion Effects and Hydrophobic Guests
    Langmuir, 26, 10460-10466, 2010.

  • S. J. Ajmani, S.C. Rogers, M.H. Barley, A.N. Burgess and D.J. Livingstone
    Characterization of Mixtures Part 2: QSPR Models for Prediction of Excess Molar Volume and Liquid Density Using Neural Networks
    Molecular Informatics, 29, 645-653, 2010.

  • D. J. Livingstone and J. Bradshaw
    A History of the Development of Data Mining in Pharmaceutical Research
    in Pharmaceutical Data Mining: Approaches and Applications for Drug Discovery
    K.V. Balakin (Ed.), Wiley, 2010.