• Towards Multidimensional Quantum Reaction Dynamics, Chem. Phys. 304 1-236 (2004)
• Non-Adiabatic Effects in Chemical Dynamics, Faraday Discussions, 127 (2004)
• Real-time dynamics in complex quantum systems, Chem. Phys. 322 1-246 (2006)

• python.org
• documentation
• to get started
• IPython: enhanced (very enhanced!) interactive python shell
• a python course with focus on bioinformatics
• writing stylish code...
• python in science

• science with python
• even number-crunching is possible!
• some (numerical) cooking recipes

• MMTK: a toolkit for molecular mechanics
• pyquante: electronic structure
• chimera: molecular visualization and analysis

• need a matrix?
• dictionary of programming languages, quite interesting

• Quantum Dynamics:
• MCTDH
• Multimode

• Molecular dynamics - Molecular mechanics (MD/MM):
• Charmm
• Amber
• Gromacs
• Gromos
• NAMD
• CPMD (Car-Parrinello ab initio MD)

• Electronic structure:
• MOLCAS
• MOLPRO
• Gamess-US
• Gamess-UK
• Turbomole
• Jaguar
• Q-Chem
• Gaussian

• need a gaussian basis set?