I am working at the Max Planck Institute for Polymer Research on multiscale modeling of charge transport in conjugated materials. The concept behind this project is to use atomistic simulation, quantum chemical and numerical charge transport simulation methods to obtain a microscopic understanding of the factors contributing to charge transport. So far this method has been applied to the discotic liquid crystal hexabenzocoronene.

I obtained my PhD from Imperial College in 2007. My doctorate was spent calculating the parameters relevant for charge transport in conjugated materials. In particular, I developed programs to efficiently calculate electrostatic disorder and transfer integrals. These programs were first checked against more ab-initio methods and then applied to a variety of experimental problems. In particular I tried to explain the different charge transport characteristic of differently substituted spiro linked triarylamine derivate and of dialkoxy poly paraphenylene vinylene with different side chain lengths. I also worked with the group of A. Walker from the university of Bath on studying the influence of disorder in crystalline poly fluorene.

While at Imperial College I also used multi reference quantum chemical methods to study the low energy emission in fluorenone. I also worked on studying the limiting efficiency of organic solar cells.

Published in the group


[pdf] Microscopic simulations of charge transport in disordered organic semiconductors
V. Ruehle, A. Lukyanov, F. May, M. Schrader, T. Vehoff, J. Kirkpatrick, B. Baumeier, D. Andrienko
J. Chem. Theory Comput., 7, 3335-3345, 2011, [doi] [abstract]


[pdf] Density-functional based determination of intermolecular charge transfer properties for large-scale morphologies
B. Baumeier, J. Kirkpatrick, D. Andrienko
Phys. Chem. Chem. Phys., 12, 11103-11113, 2010, [doi]

[pdf] A multiscale description of charge transport in conjugated oligomers
V. Ruehle, James Kirkpatrick, Denis Andrienko
J. Chem. Phys., 132, 134103, 2010, [doi]


[pdf] Understanding structure-mobility relations for perylene tetracarboxdiimide derivatives
V. Marcon, W. Pisula, J. Dahl, D. W. Breiby, J. Kirkpatrick, S. Patwardhan, F. Grozema, D. Andrienko
J. Am. Chem. Soc., 131, 11426-11432, 2009, [doi]

[pdf] Towards high charge-carrier mobilities by rational design of the shape and periphery of discotics
X. Feng, V. Marcon, W. Pisula, M. R. Hansen, J. Kirkpatrick, F. Grozema, D. Andrienko, K. Kremer, K. Mullen
Nature Materials, 8, 421-426, 2009, [doi]


[pdf] Columnar mesophases of hexabenzocoronene derivatives. I. Phase transitions
V. Marcon, T. Vehoff, J. Kirkpatrick, Ch. Jeong, Do. Y. Yoon, K. Kremer, D. Andrienko
J. Chem. Phys., 129, 094505, 2008, [doi]

[pdf] Columnar mesophases of hexabenzocoronene derivatives: II. Charge carrier mobility
J. Kirkpatrick, V. Marcon, K. Kremer, J. Nelson, D. Andrienko
J. Chem. Phys., 129, 094506, 2008, [doi]

[pdf] Charge transport parameters of HBC at different temperatures
J. Kirkpatrick, V. Marcon, J. Nelson, D. Andrienko
Phys. Stat. Sol. B, 245, 835, 2008, [doi]

[pdf] Atomistic force field and electronic properties of carbazole: from monomer to macrocycle
T. Vehoff, J. Kirkpatrick, K. Kremer, D. Andrienko
Phys. Stat. Sol. B, 245, 839, 2008, [doi]

[pdf] Coarse-grained modelling of polypyrrole morphologies
V. Ruehle, J. Kirkpatrick, K. Kremer, D. Andrienko
Phys. Stat. Sol. B, 245, 844, 2008, [doi] [abstract]

[pdf] Supramolecular Structure of Perylene Tetracarboxdiimides
V. Marcon, J. Kirkpatrick, W. Pisula, D. Andrienko
Phys. Stat. Sol. B, 245, 820, 2008, [doi] [abstract]

[pdf] Structure-Charge Mobility Relation for Hexabenzocoronene Derivatives
D. Andrienko, J. Kirkpatrick, V. Marcon, J. Nelson, K. Kremer
Phys. Stat. Sol. B, 245, 830, 2008, [doi] [abstract]


[pdf] Charge mobility of discotic mesophases: a multiscale quantum/classical study
J. Kirkpatrick, V. Marcon, J. Nelson, K. Kremer, D. Andrienko
Phys. Rev. Lett., 98, 227402, 2007, [doi] [abstract]