Centre for Molecular Design (CMD)
Recent Publications
Books
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D. J. Livingstone
A Practical Guide to Scientific Data Analysis
John Wiley, 2009. ISBN 9780470851531 -
D. J. Livingstone (Ed.)
Artificial Neural Networks: Methods and Applications
(Methods in Molecular Biology, vol 458)
Humana Press, 2008. ISBN 978-1-58829-718-1 -
T. Clark (Ed.)
Highlights in Computational Chemistry II
Springer Verlag, Heidelberg, 2006.
Papers
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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.
doi:10.1021/ja109745a