Our research focusses on developing software to model molecular processes initiated by electrons, positrons and photons involving the electronic continuum using mainly R-matrix based approaches. Together with colleagues in the UK and abroad we develop high-quality, developer- and user-friendly, Atomic and Molecular high performance computing codes, in particular the UKRmol+ suite.
We current apply the softwre to the following scientific challenges:
- electron and positron-molecule collisions, in particular, the description of electronic excitation and resonance formation. Application to radiation damage, astrophysics and plasma technologies.
- environment mediated and enhanced electron induced processes, in particular the effect of microhydration on resonance formation in biologically relevant molecules and novel processes like interatomic coulumbic charge exchange.
- photoionization of small molecules and determination of cross sections, asymmetry parameters, ion yields, etc.
Special Issues
The Computer Physics Communications Special Issue on Software for attosecond chemistry, guest edited by Fernando Martin and Jimena D. Gorfinkiel is now available here.
The Special Issue on Scattering Beyond the Gas Phase in the Journal of Physics B: Atomic, Molecular and Optical Physics is now available here. The Guest Editors are Anne Lafosse, Aleksandar Milosavljevic, Jimena D. Gorfinkiel and James Sullivan.
