Organic Materials

• Structure and properties of polymers calculated by ab-initio molecular dynamics
  G. Brocks, P. J. Kelly and R. Car,
  Synthetic Metals 55-57, 4243-4248 (1993).

• Ab-initio calculation of quasi-particle bandstructure, exciton binding energies and dielectric properties of polythiophene
  J. W. van der Horst, P. A. Bobbert, M. A. J. Michels, G. Brocks and P. J. Kelly,
  Synthetic Metals 101, 333-334 (1999).

• Ab-initio calculation of the electronic and optical excitations in polythiophene: effects of intra- and interchain screening
  J. W. van der Horst, P. A. Bobbert, M. A. J. Michels, G. Brocks and P. J. Kelly,
  Phys. Rev. Lett. 83, 4413-4416 (1999).

• Ab initio prediction of the electronic and optical excitations in polythiophene: Isolated chains versus bulk polymer
  J. W. van der Horst, P. A. Bobbert, P. H. L. de Jong, M. A. J. Michels, G. Brocks and P. J. Kelly,
  Phys. Rev. B 61, 15817-15826 (2000).

• Many-body solid-state methods for the calculation of the electronic and optical properties of conjugated polymers
  J.-W. van der Horst, P. A. Bobbert, P. H. L. de Jong, M. A. J. Michels, G. Brocks, P. J. Kelly,
  L. D. A. Siebbeles, J. M. Warman and G. Gelinck,
  Synthetic Metals 119, 209-210 (2001).

• Excitons in conjugated polymers from first principles
  J.-W. van der Horst, P. A. Bobbert, W. F. Pasveer, M. A. J. Michels, G. Brocks and P. J. Kelly,
  Comp. Phys. Comm. 147, 331-334 (2002).

update Mar 2005