Nicole
Holzmann
 
 
No
 
No
 
No
 
No

​​I am a computational scientist in the Theoretical and Computational Physics group and I work in close collaboration with the experimental facilities and their users at the Rutherford Appleton Laboratory, mainly with the ISIS Neutron and Muon Source.


Even sophisticated experiments and measurements cannot always solve all the mysteries of a molecule or chemical system. Quantum chemical calculations and simulations can offer insight into these systems on a molecular level. 

In my current research projects on anti-cancer drugs and environmentally friendly ruthenium catalysts, I mainly employ TD-DFT methods to calculate excited states of molecules and AIMD simulations to model catalyst behaviour in water before and during the reaction process.
My past research areas include classical MD simulations of membrane proteins (Postdoc position in the group of Christophe Chipot and François Dehez at the Université de Lorraine) and bonding analyses (mainly EDA-NOCV and NBO) of donor-acceptor complexes (PhD in Theoretical Chemistry and Postdoc position in the group of Gernot Frenking, Philipps-Universität Marburg). For my complete research activities please check my ORCID account: https://orcid.org/0000-0001-5717-1984​