Multiphysics Modeling of Molecular Materials
Title: Multiphysics Modeling of Molecular Materials
SNIC Project: SNIC 2020/6-268
Project Type: SNIC Medium Storage
Principal Investigator: Hans Ågren <>
Affiliation: Uppsala universitet
Duration: 2021-01-01 – 2022-01-01
Classification: 10407


Our computing activities are divided into four main areas: 1) Molecular properties, structures and reactivity; 2) Multiscale modelling; 3) Macromolecular chemistry and biology; 4) Nano- and Bio-photonics and electronics. Properties are important entities that connect experiment with theory. What we do is accurate simulation of properties which enables direct comparison between theoretical outcome and experimental results, and in turn the qualification of the theory and the establishment of the values of important parameters. A well-qualified theory can then be used for prediction, and the established parameters can be used for interpretation, which are the most important goals for theory and modelling. With a powerful and predictive theoretical tool at hand, we can predict and interpret the property in terms of structure, or how a structure evolves in time. Projects in the field of multiscale modelling are showing increasingly promising interdisciplinary character and require to be carried out in collaboration with biologists and chemists. From having mainly focused on method development we now also focus on applications. Our research has been considerably widened in scope and we are now engaged in photonics, electronics, catalysis, nano-particle technology, X-ray, bioinorganic chemistry, protein dynamics, etc. A common theme of this research is that materials' properties are derived from chemical structure and dynamics. Applications cover molecular nano- and biomaterials in the life- and materials sciences. An emphasis is now put on hybrid density functional theory/molecular mechanics (DFT/MM) approaches, where a quantum mechanical (QM) region is treated at the DFT level and the surroundings at the MM level. An additional continuum layer typically described by means of polarizable continuum model (PCM) can be further added. The full interaction between the layers is accounted for in the property calculations. Another specialty of the division is the development multiscale property methods to model the measurements of biomolecular systems, for example spin and light probes in protein pockets or in cell channels. We simulate NMR, IR, Vis/UV and other spectral data that characterize these systems. Molecular probes emerge here as effective tools for characterization of the microenvironments in the bio-structures and in bio-imaging applications such as protein structure, drug design, and diagnosis of diseases caused by fibril formation (for instance Alzheimer's disease) and cancer. We can model and understand the substantial property changes that the molecular probes display by following the alternation of the molecular and electronic structure and the spectral response depending upon the nature of the environment. Finally, the objective of nanophotonics has been focused on designing nanostructured materials by incorporating nanoparticles showing quantum confinement (like quantum dots) in order to address fundamental issues limiting current photonic technologies.