Andreas Dullweber

Address:

Darwin College

Cambridge CB3 9EU

England

Tel : +44-1223-504545

Fax: +44-1223-335667

Dep: +44-1223-336530 (Rm 248)

e-mail: andreas@clust.ch.cam.ac.uk

Research

I am studying for a Ph.D. in Theoretical Chemistry at the University of Cambridge. My research is funded by the Marie Curie Fellowship of the European Union and the Studienstiftung des Deutschen Volkes.

Publications

A. D. and D.J. Wales, Mol. Phys., 94, 651-657 (1998)
Infra-Red Spectra of Argon Clusters
A. D., B. Leimkuhler and R. McLachlan, J. Chem. Phys., 107 (15), 5840 (1997)
Split-Hamiltonian Methods for Rigid Body Molecular Dynamics
A. D., M.P. Hodges and D.J. Wales, J. Chem. Phys., 106, 1530 (1997)
Structure, dynamics and thermodynamics of benzene-Ar_n clusters (1<=n<=8 and n=19)
J.P.K. Doye, A. D. and D.J. Wales, Chem. Phys. Lett., 269, 408-412 (1997)
Structural predictions for (C₆₀ )_N clusters with an all-atom potential

Software

ORIENT 3.2: A program for studying interactions between molecules
by A.J. Stone, A.D., M.P. Hodges, P.L.A. Popelier and D.J. Wales
University of Cambridge 1995-96

ORIENT is a program for carrying out calculations of various kinds for an assembly of interacting molecules. It uses a site-site potential specified by the user, including electrostatic, induction, repulsion, dispersion and charge-transfer interactions if required. The electrostatic interactions may be described by simple point charges or by more elaborate descriptions involving distributed multipoles up to rank 5 if required. Distributed polarizabilities may be used if required, and the site-site repulsion and dispersion and charge-transfer terms may be anisotropic. The energy of the assembly can be calculated at specified configurations, and the geometry can be optimized to find minima and transition states and the paths between them. Molecular dynamics and Monte Carlo calculations can be performed on the assembly.

Please visit A.J. Stone's homepage to download the program.
coming soon: A simple molecular dynamics example program that employs the explicit symplectic rigid-body integration scheme propose in Split-Hamiltonian Methods for Rigid Body Molecular Dynamics