We develop and use novel methods, algorithms and software packages within Quantum Chemistry to obtain an atomistic description of molecules, their properties and mutual interactions. Through our methodological developments for addressing excited states and molecular properties we have a focus on revealing the mechanistic details of light-activated biomolecular systems, and on design of novel light-activated molecules to regulate specific biological functions. We build bridges between computations and advanced experiments by providing the necessary tools to explain observations and elucidate mechanistic steps at the fully atomistic level, which is highly relevant for understanding and simulating various spectra and properties of complex biomolecular systems.
One example of a recently started project evolves around development of quantum computing algorithms and methods for quantum chemistry “Hybrid Quantum Chemistry on Hybrid Quantum Computers”. In this project – funded by the Novo Nordisk Foundation – we develop so-called response theoretical methods aiming at calculating molecular properties for highly complex molecular systems such as e.g. proteins.
Read more regarding this project.