We have developed a series of polarization consistent basis sets specifically optimized for DFT (Density Functional Theory) methods. DFT is the current workhorse for calculating the electronic structure of molecules and materials, and it can provide a wealth of information such as, structures, stabilities, reaction rates and various spectroscopic properties. The family of polarization consistent basis sets allow a strict error control over the calculated properties, and specific tailored basis sets have been developed for calculating for example NMR chemical shifts and spin-spin coupling constants, ESR hyperfine coupling constants and X-ray core spectroscopy.
Force fields are computational inexpensive parameterized energy functions required for performing molecular dynamics simulations on for example biomolecules like proteins and DNA/RNA. Current Force Fields have a number of accuracy limitations due to the very simplified modelling of the underlying physics dictated by the available computational resources when these were designed. We are aiming at developing a hierarchy of Force Fields with systematic increased accuracy by analyzing reference data from electronic structure methods. A key part here is to include electric polarization in a systematic fashion, which necessarily implies a substantial increase in computational complexity, but this may be offset by employing quantum computers in key steps.
Predicting reaction rates requires the ability to locate Transition Structures connecting reactant(s) and product(s). This is traditionally a task requiring substantial manual guidance, but we aim at developing methods to automate this, which would allow determination of global reaction networks. A global reaction network allows predicting the product distribution from a given set of reagents and reaction conditions, and can be used in reverse to suggest the most efficient strategy for synthesizing a specific compound.
Examples of previous and on-going collaboration projects
Femto-second time-resolved spectroscopy of photochemical reactions related to the “origin-of-life” problem (with Assoc. Prof. T. Weidner).
Modelling Coulomb explosion experiments (with Prof. H. Stapelfeldt).
Modelling the deactivation of 1O2 in solution (with Prof. P. R. Ogilby).
Predicting and rationalizing organic reactions to understand enantioselectivity (with Prof. K. A. Jørgensen).
Modelling tunneling ionizations and atto-second spectroscopy of molecules (with Prof. L. B. Madsen)
